| blob | 075ab683bc7f49e13da82b64e2500c18da3bfb2b |
1 LAMMPS (5 Oct 2016)
2 Processor partition = 3
3 Lattice spacing in x,y,z = 5.431 5.431 5.431
4 Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
5 1 by 1 by 2 MPI processor grid
6 Created 512 atoms
7 512 atoms in group Si
8 1 atoms in group del
9 Deleted 1 atoms, new total = 511
10 Reading potential file Si.sw with DATE: 2007-06-11
11 Neighbor list info ...
12 1 neighbor list requests
13 update every 1 steps, delay 10 steps, check yes
14 max neighbors/atom: 2000, page size: 100000
15 master list distance cutoff = 4.77118
16 ghost atom cutoff = 4.77118
17 binsize = 2.38559, bins = 10 10 10
18 Setting up Verlet run ...
19 Unit style : metal
20 Current step : 0
21 Time step : 0.001
22 Memory usage per processor = 2.39553 Mbytes
23 Step Temp E_pair E_mol TotEng Press
24 0 1802.5039 -2211.666 0 -2092.8401 12351.692
25 10 996.01982 -2158.3093 0 -2092.649 14285.475
26 20 590.09928 -2131.1531 0 -2092.2521 12113.964
27 30 1033.01 -2159.2522 0 -2091.1534 6860.4116
28 40 724.76581 -2137.281 0 -2089.5025 5999.4372
29 50 489.66604 -2120.8082 0 -2088.5281 6403.4234
30 60 960.70653 -2150.7394 0 -2087.407 5687.324
31 70 908.41498 -2145.7665 0 -2085.8813 8220.9655
32 80 796.82286 -2137.1227 0 -2084.5941 11307.153
33 90 1245.9045 -2164.9841 0 -2082.8507 11282.071
34 100 1083.0647 -2152.0805 0 -2080.682 12015.018
35 Loop time of 0.140259 on 2 procs for 100 steps with 511 atoms
37 Performance: 61.600 ns/day, 0.390 hours/ns, 712.967 timesteps/s
38 100.5% CPU use with 2 MPI tasks x no OpenMP threads
40 MPI task timing breakdown:
41 Section | min time | avg time | max time |%varavg| %total
42 ---------------------------------------------------------------
43 Pair | 0.12527 | 0.13073 | 0.1362 | 1.5 | 93.21
44 Neigh | 0.00081992 | 0.00083852 | 0.00085711 | 0.1 | 0.60
45 Comm | 0.0017591 | 0.0072179 | 0.012677 | 6.4 | 5.15
46 Output | 0.00014806 | 0.00014997 | 0.00015187 | 0.0 | 0.11
47 Modify | 0.00099421 | 0.001017 | 0.0010397 | 0.1 | 0.73
48 Other | | 0.0003043 | | | 0.22
50 Nlocal: 255.5 ave 260 max 251 min
51 Histogram: 1 0 0 0 0 0 0 0 0 1
52 Nghost: 742.5 ave 747 max 738 min
53 Histogram: 1 0 0 0 0 0 0 0 0 1
54 Neighs: 0 ave 0 max 0 min
55 Histogram: 2 0 0 0 0 0 0 0 0 0
56 FullNghs: 6998 ave 7131 max 6865 min
57 Histogram: 1 0 0 0 0 0 0 0 0 1
59 Total # of neighbors = 13996
60 Ave neighs/atom = 27.3894
61 Neighbor list builds = 2
62 Dangerous builds = 0
63 WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216)
64 Neighbor list info ...
65 2 neighbor list requests
66 update every 1 steps, delay 0 steps, check yes
67 max neighbors/atom: 2000, page size: 100000
68 master list distance cutoff = 4.77118
69 ghost atom cutoff = 4.77118
70 binsize = 2.38559, bins = 10 10 10
71 Setting up cg style minimization ...
72 Unit style : metal
73 Memory usage per processor = 5.95803 Mbytes
74 Step Temp PotEng c_pe Press v_press
75 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
76 110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
77 114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
78 Loop time of 0.0179837 on 2 procs for 14 steps with 511 atoms
80 100.1% CPU use with 2 MPI tasks x no OpenMP threads
81 Setting up Verlet run ...
82 Unit style : metal
83 Current step : 100
84 Time step : 0.001
85 Memory usage per processor = 5.70803 Mbytes
86 Step Temp PotEng c_pe Press v_press
87 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
88 Setting up Verlet run ...
89 Unit style : metal
90 Current step : 100
91 Time step : 0.001
92 Memory usage per processor = 5.70803 Mbytes
93 Step Temp PotEng c_pe Press v_press
94 100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
95 110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
96 Loop time of 0.014611 on 2 procs for 10 steps with 511 atoms
98 102.6% CPU use with 2 MPI tasks x no OpenMP threads
99 Setting up cg style minimization ...
100 Unit style : metal
101 Memory usage per processor = 6.83303 Mbytes
102 Step Temp PotEng c_pe Press v_press
103 110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
104 120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192
105 125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997
106 Loop time of 0.0183899 on 2 procs for 15 steps with 511 atoms
108 103.3% CPU use with 2 MPI tasks x no OpenMP threads
109 Setting up Verlet run ...
110 Unit style : metal
111 Current step : 110
112 Time step : 0.001
113 Memory usage per processor = 5.70803 Mbytes
114 Step Temp PotEng c_pe Press v_press
115 110 1800 -2129.2503 -2129.2503 19385.406 -19385.406
116 120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
117 Loop time of 0.015249 on 2 procs for 10 steps with 511 atoms
119 98.4% CPU use with 2 MPI tasks x no OpenMP threads
120 Setting up cg style minimization ...
121 Unit style : metal
122 Memory usage per processor = 6.83303 Mbytes
123 Step Temp PotEng c_pe Press v_press
124 120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
125 130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772
126 135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572
127 Loop time of 0.0191145 on 2 procs for 15 steps with 511 atoms
129 102.0% CPU use with 2 MPI tasks x no OpenMP threads
130 Setting up Verlet run ...
131 Unit style : metal
132 Current step : 120
133 Time step : 0.001
134 Memory usage per processor = 5.70803 Mbytes
135 Step Temp PotEng c_pe Press v_press
136 120 1800 -2119.9674 -2119.9674 20110.534 -20110.534
137 130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
138 Loop time of 0.0152631 on 2 procs for 10 steps with 511 atoms
140 98.3% CPU use with 2 MPI tasks x no OpenMP threads
141 Setting up cg style minimization ...
142 Unit style : metal
143 Memory usage per processor = 6.83303 Mbytes
144 Step Temp PotEng c_pe Press v_press
145 130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
146 140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192
147 146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448
148 Loop time of 0.0205219 on 2 procs for 16 steps with 511 atoms
150 99.9% CPU use with 2 MPI tasks x no OpenMP threads
151 Setting up Verlet run ...
152 Unit style : metal
153 Current step : 130
154 Time step : 0.001
155 Memory usage per processor = 5.70803 Mbytes
156 Step Temp PotEng c_pe Press v_press
157 130 1800 -2112.603 -2112.603 19926.642 -19926.642
158 140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
159 Loop time of 0.015465 on 2 procs for 10 steps with 511 atoms
161 100.2% CPU use with 2 MPI tasks x no OpenMP threads
162 Setting up cg style minimization ...
163 Unit style : metal
164 Memory usage per processor = 6.83303 Mbytes
165 Step Temp PotEng c_pe Press v_press
166 140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
167 150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577
168 156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873
169 Loop time of 0.0204725 on 2 procs for 16 steps with 511 atoms
171 100.1% CPU use with 2 MPI tasks x no OpenMP threads
172 Setting up Verlet run ...
173 Unit style : metal
174 Current step : 140
175 Time step : 0.001
176 Memory usage per processor = 5.70803 Mbytes
177 Step Temp PotEng c_pe Press v_press
178 140 1800 -2110.213 -2110.213 20210.589 -20210.589
179 150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
180 Loop time of 0.0157099 on 2 procs for 10 steps with 511 atoms
182 98.6% CPU use with 2 MPI tasks x no OpenMP threads
183 Setting up cg style minimization ...
184 Unit style : metal
185 Memory usage per processor = 6.83303 Mbytes
186 Step Temp PotEng c_pe Press v_press
187 150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
188 160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257
189 165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643
190 Loop time of 0.0178406 on 2 procs for 15 steps with 511 atoms
192 100.9% CPU use with 2 MPI tasks x no OpenMP threads
193 Setting up Verlet run ...
194 Unit style : metal
195 Current step : 150
196 Time step : 0.001
197 Memory usage per processor = 5.70803 Mbytes
198 Step Temp PotEng c_pe Press v_press
199 150 1800 -2110.1993 -2110.1993 19639.197 -19639.197
200 160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
201 Loop time of 0.0154055 on 2 procs for 10 steps with 511 atoms
203 100.6% CPU use with 2 MPI tasks x no OpenMP threads
204 Setting up cg style minimization ...
205 Unit style : metal
206 Memory usage per processor = 6.83303 Mbytes
207 Step Temp PotEng c_pe Press v_press
208 160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
209 170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981
210 176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559
211 Loop time of 0.0195124 on 2 procs for 16 steps with 511 atoms
213 94.8% CPU use with 2 MPI tasks x no OpenMP threads
214 Setting up Verlet run ...
215 Unit style : metal
216 Current step : 160
217 Time step : 0.001
218 Memory usage per processor = 5.70803 Mbytes
219 Step Temp PotEng c_pe Press v_press
220 160 1800 -2102.4671 -2102.4671 19921.052 -19921.052
221 170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
222 Loop time of 0.0158595 on 2 procs for 10 steps with 511 atoms
224 97.7% CPU use with 2 MPI tasks x no OpenMP threads
225 Setting up cg style minimization ...
226 Unit style : metal
227 Memory usage per processor = 6.83303 Mbytes
228 Step Temp PotEng c_pe Press v_press
229 170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
230 180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336
231 186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766
232 Loop time of 0.0195515 on 2 procs for 16 steps with 511 atoms
234 94.6% CPU use with 2 MPI tasks x no OpenMP threads
235 Setting up Verlet run ...
236 Unit style : metal
237 Current step : 170
238 Time step : 0.001
239 Memory usage per processor = 5.70803 Mbytes
240 Step Temp PotEng c_pe Press v_press
241 170 1800 -2106.7949 -2106.7949 18504.624 -18504.624
242 180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
243 Loop time of 0.0159271 on 2 procs for 10 steps with 511 atoms
245 97.3% CPU use with 2 MPI tasks x no OpenMP threads
246 Setting up cg style minimization ...
247 Unit style : metal
248 Memory usage per processor = 6.83303 Mbytes
249 Step Temp PotEng c_pe Press v_press
250 180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
251 190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486
252 196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396
253 Loop time of 0.0197616 on 2 procs for 16 steps with 511 atoms
255 98.7% CPU use with 2 MPI tasks x no OpenMP threads
256 Setting up Verlet run ...
257 Unit style : metal
258 Current step : 180
259 Time step : 0.001
260 Memory usage per processor = 5.70803 Mbytes
261 Step Temp PotEng c_pe Press v_press
262 180 1800 -2100.5113 -2100.5113 18420.209 -18420.209
263 190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
264 Loop time of 0.015925 on 2 procs for 10 steps with 511 atoms
266 100.5% CPU use with 2 MPI tasks x no OpenMP threads
267 Setting up cg style minimization ...
268 Unit style : metal
269 Memory usage per processor = 6.83303 Mbytes
270 Step Temp PotEng c_pe Press v_press
271 190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
272 200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155
273 206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08
274 Loop time of 0.0195639 on 2 procs for 16 steps with 511 atoms
276 97.1% CPU use with 2 MPI tasks x no OpenMP threads
277 Setting up Verlet run ...
278 Unit style : metal
279 Current step : 190
280 Time step : 0.001
281 Memory usage per processor = 5.70803 Mbytes
282 Step Temp PotEng c_pe Press v_press
283 190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
284 200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
285 Loop time of 0.0159276 on 2 procs for 10 steps with 511 atoms
287 97.3% CPU use with 2 MPI tasks x no OpenMP threads
288 Setting up cg style minimization ...
289 Unit style : metal
290 Memory usage per processor = 6.83303 Mbytes
291 Step Temp PotEng c_pe Press v_press
292 200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
293 216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98
294 Loop time of 0.0197699 on 2 procs for 16 steps with 511 atoms
296 98.6% CPU use with 2 MPI tasks x no OpenMP threads
297 Setting up Verlet run ...
298 Unit style : metal
299 Current step : 190
300 Time step : 0.001
301 Memory usage per processor = 5.70803 Mbytes
302 Step Temp PotEng c_pe Press v_press
303 190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
304 200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
305 Loop time of 0.0159428 on 2 procs for 10 steps with 511 atoms
307 97.2% CPU use with 2 MPI tasks x no OpenMP threads
308 Setting up cg style minimization ...
309 Unit style : metal
310 Memory usage per processor = 6.83303 Mbytes
311 Step Temp PotEng c_pe Press v_press
312 200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
313 216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989
314 Loop time of 0.0204897 on 2 procs for 16 steps with 511 atoms
316 100.0% CPU use with 2 MPI tasks x no OpenMP threads
317 Setting up Verlet run ...
318 Unit style : metal
319 Current step : 100
320 Time step : 0.001
321 Memory usage per processor = 5.70803 Mbytes
322 Step Temp PotEng c_pe Press v_press
323 100 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
324 110 1869.1073 -2096.1702 -2096.1702 18853.509 -18853.509
325 120 1721.4596 -2085.3361 -2085.3361 17693.524 -17693.524
326 130 1683.0639 -2081.7398 -2081.7398 16055.128 -16055.128
327 140 1703.5656 -2081.8959 -2081.8959 13968.209 -13968.209
328 150 1716.0623 -2081.4386 -2081.4386 12078.478 -12078.478
329 160 1661.2684 -2076.4778 -2076.4778 12062.629 -12062.629
330 170 1673.8748 -2075.8898 -2075.8898 13281.752 -13281.752
331 180 1838.9422 -2085.2173 -2085.2173 14160.597 -14160.597
332 190 1895.3068 -2087.3776 -2087.3776 15006.983 -15006.983
333 200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
334 Loop time of 0.164373 on 2 procs for 100 steps with 511 atoms
336 99.5% CPU use with 2 MPI tasks x no OpenMP threads
337 Setting up cg style minimization ...
338 Unit style : metal
339 Memory usage per processor = 6.83303 Mbytes
340 Step Temp PotEng c_pe Press v_press
341 200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
342 217 1840.631 -2213.3071 -2213.3071 9258.7703 -9258.7703
343 Loop time of 0.0220006 on 2 procs for 17 steps with 511 atoms
345 100.0% CPU use with 2 MPI tasks x no OpenMP threads
346 Setting up Verlet run ...
347 Unit style : metal
348 Current step : 200
349 Time step : 0.001
350 Memory usage per processor = 5.70803 Mbytes
351 Step Temp PotEng c_pe Press v_press
352 200 1840.631 -2083.942 -2083.942 15552.823 -15552.823
353 210 1900.9753 -2086.7018 -2086.7018 15488.281 -15488.281
354 220 1844.1585 -2081.8662 -2081.8662 14834.691 -14834.691
355 230 1793.1162 -2077.5487 -2077.5487 13495.568 -13495.568
356 240 1748.6965 -2073.69 -2073.69 11965.583 -11965.583
357 250 1747.2923 -2072.6434 -2072.6434 11445.128 -11445.128
358 260 1779.6109 -2073.759 -2073.759 11369.545 -11369.545
359 270 1810.1901 -2074.7356 -2074.7356 12151.292 -12151.292
360 280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641
361 290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755
362 300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
363 Loop time of 0.162136 on 2 procs for 100 steps with 511 atoms
365 99.9% CPU use with 2 MPI tasks x no OpenMP threads
366 Setting up cg style minimization ...
367 Unit style : metal
368 Memory usage per processor = 6.83303 Mbytes
369 Step Temp PotEng c_pe Press v_press
370 300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
371 316 1957.6737 -2213.3047 -2213.3047 10059.357 -10059.357
372 Loop time of 0.020499 on 2 procs for 16 steps with 511 atoms
374 102.4% CPU use with 2 MPI tasks x no OpenMP threads
375 Setting up Verlet run ...
376 Unit style : metal
377 Current step : 300
378 Time step : 0.001
379 Memory usage per processor = 5.70803 Mbytes
380 Step Temp PotEng c_pe Press v_press
381 300 1957.6737 -2076.3958 -2076.3958 15335.708 -15335.708
382 310 2237.3458 -2094.2591 -2094.2591 14332.424 -14332.424
383 320 1908.0549 -2072.5032 -2072.5032 14692.22 -14692.22
384 330 1790.7121 -2064.9346 -2064.9346 12954.838 -12954.838
385 340 1952.5667 -2075.8521 -2075.8521 11100.865 -11100.865
386 350 1730.0351 -2061.5117 -2061.5117 11435.311 -11435.311
387 360 1694.4481 -2059.4178 -2059.4178 11583.176 -11583.176
388 370 1985.6098 -2078.8595 -2078.8595 11145.624 -11145.624
389 380 1834.0259 -2069.2229 -2069.2229 13804.939 -13804.939
390 390 1941.5258 -2076.7816 -2076.7816 16553.893 -16553.893
391 400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
392 Loop time of 0.166713 on 2 procs for 100 steps with 511 atoms
394 99.9% CPU use with 2 MPI tasks x no OpenMP threads
395 Setting up cg style minimization ...
396 Unit style : metal
397 Memory usage per processor = 6.83303 Mbytes
398 Step Temp PotEng c_pe Press v_press
399 400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
400 417 2276.4068 -2213.3141 -2213.3141 12251.357 -12251.357
401 Loop time of 0.022706 on 2 procs for 17 steps with 511 atoms
403 101.3% CPU use with 2 MPI tasks x no OpenMP threads
404 Setting up Verlet run ...
405 Unit style : metal
406 Current step : 400
407 Time step : 0.001
408 Memory usage per processor = 5.70803 Mbytes
409 Step Temp PotEng c_pe Press v_press
410 400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
411 Setting up Verlet run ...
412 Unit style : metal
413 Current step : 400
414 Time step : 0.001
415 Memory usage per processor = 5.70803 Mbytes
416 Step Temp PotEng c_pe Press v_press
417 400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
418 410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
419 Loop time of 0.0164499 on 2 procs for 10 steps with 511 atoms
421 97.3% CPU use with 2 MPI tasks x no OpenMP threads
422 Setting up cg style minimization ...
423 Unit style : metal
424 Memory usage per processor = 6.83303 Mbytes
425 Step Temp PotEng c_pe Press v_press
426 410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
427 427 1758.9073 -2213.3038 -2213.3038 8693.6551 -8693.6551
428 Loop time of 0.0229044 on 2 procs for 17 steps with 511 atoms
430 100.4% CPU use with 2 MPI tasks x no OpenMP threads
431 Setting up Verlet run ...
432 Unit style : metal
433 Current step : 410
434 Time step : 0.001
435 Memory usage per processor = 5.70803 Mbytes
436 Step Temp PotEng c_pe Press v_press
437 410 1800 -2080.0553 -2080.0553 15074.125 -15074.125
438 420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
439 Loop time of 0.0157659 on 2 procs for 10 steps with 511 atoms
441 98.3% CPU use with 2 MPI tasks x no OpenMP threads
442 Setting up cg style minimization ...
443 Unit style : metal
444 Memory usage per processor = 6.83303 Mbytes
445 Step Temp PotEng c_pe Press v_press
446 420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
447 437 1805.0863 -2213.3043 -2213.3043 9007.7065 -9007.7065
448 Loop time of 0.022839 on 2 procs for 17 steps with 511 atoms
450 100.7% CPU use with 2 MPI tasks x no OpenMP threads
451 Setting up Verlet run ...
452 Unit style : metal
453 Current step : 420
454 Time step : 0.001
455 Memory usage per processor = 5.70803 Mbytes
456 Step Temp PotEng c_pe Press v_press
457 420 1800 -2081.2638 -2081.2638 14042.436 -14042.436
458 430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
459 Loop time of 0.0159628 on 2 procs for 10 steps with 511 atoms
461 100.2% CPU use with 2 MPI tasks x no OpenMP threads
462 Setting up cg style minimization ...
463 Unit style : metal
464 Memory usage per processor = 6.83303 Mbytes
465 Step Temp PotEng c_pe Press v_press
466 430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
467 447 1864.0387 -2213.3027 -2213.3027 9415.0318 -9415.0318
468 Loop time of 0.0221155 on 2 procs for 17 steps with 511 atoms
470 99.5% CPU use with 2 MPI tasks x no OpenMP threads
471 Setting up Verlet run ...
472 Unit style : metal
473 Current step : 430
474 Time step : 0.001
475 Memory usage per processor = 5.70803 Mbytes
476 Step Temp PotEng c_pe Press v_press
477 430 1800 -2086.3826 -2086.3826 12732.6 -12732.6
478 440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
479 Loop time of 0.0159974 on 2 procs for 10 steps with 511 atoms
481 100.0% CPU use with 2 MPI tasks x no OpenMP threads
482 Setting up cg style minimization ...
483 Unit style : metal
484 Memory usage per processor = 6.83303 Mbytes
485 Step Temp PotEng c_pe Press v_press
486 440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
487 457 1811.2834 -2213.3033 -2213.3033 9052.9429 -9052.9429
488 Loop time of 0.0228176 on 2 procs for 17 steps with 511 atoms
490 98.6% CPU use with 2 MPI tasks x no OpenMP threads
491 Setting up Verlet run ...
492 Unit style : metal
493 Current step : 440
494 Time step : 0.001
495 Memory usage per processor = 5.70803 Mbytes
496 Step Temp PotEng c_pe Press v_press
497 440 1800 -2088.021 -2088.021 12194.819 -12194.819
498 450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
499 Loop time of 0.016106 on 2 procs for 10 steps with 511 atoms
501 99.3% CPU use with 2 MPI tasks x no OpenMP threads
502 Setting up cg style minimization ...
503 Unit style : metal
504 Memory usage per processor = 6.83303 Mbytes
505 Step Temp PotEng c_pe Press v_press
506 450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
507 467 1818.5868 -2213.3087 -2213.3087 9108.4247 -9108.4247
508 Loop time of 0.0228524 on 2 procs for 17 steps with 511 atoms
510 100.6% CPU use with 2 MPI tasks x no OpenMP threads
511 Setting up Verlet run ...
512 Unit style : metal
513 Current step : 450
514 Time step : 0.001
515 Memory usage per processor = 5.70803 Mbytes
516 Step Temp PotEng c_pe Press v_press
517 450 1800 -2090.1574 -2090.1574 12482.544 -12482.544
518 460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
519 Loop time of 0.015883 on 2 procs for 10 steps with 511 atoms
521 100.7% CPU use with 2 MPI tasks x no OpenMP threads
522 Setting up cg style minimization ...
523 Unit style : metal
524 Memory usage per processor = 6.83303 Mbytes
525 Step Temp PotEng c_pe Press v_press
526 460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
527 477 1808.6901 -2213.3106 -2213.3106 9036.7014 -9036.7014
528 Loop time of 0.0235381 on 2 procs for 17 steps with 511 atoms
530 101.9% CPU use with 2 MPI tasks x no OpenMP threads
531 Setting up Verlet run ...
532 Unit style : metal
533 Current step : 460
534 Time step : 0.001
535 Memory usage per processor = 5.70803 Mbytes
536 Step Temp PotEng c_pe Press v_press
537 460 1800 -2091.639 -2091.639 12704.217 -12704.217
538 470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
539 Loop time of 0.0160849 on 2 procs for 10 steps with 511 atoms
541 99.5% CPU use with 2 MPI tasks x no OpenMP threads
542 Setting up cg style minimization ...
543 Unit style : metal
544 Memory usage per processor = 6.83303 Mbytes
545 Step Temp PotEng c_pe Press v_press
546 470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
547 487 1790.8994 -2213.3084 -2213.3084 8913.5383 -8913.5383
548 Loop time of 0.0226779 on 2 procs for 17 steps with 511 atoms
550 99.2% CPU use with 2 MPI tasks x no OpenMP threads
551 Setting up Verlet run ...
552 Unit style : metal
553 Current step : 470
554 Time step : 0.001
555 Memory usage per processor = 5.70803 Mbytes
556 Step Temp PotEng c_pe Press v_press
557 470 1800 -2091.9526 -2091.9526 13126.209 -13126.209
558 480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
559 Loop time of 0.0157865 on 2 procs for 10 steps with 511 atoms
561 101.3% CPU use with 2 MPI tasks x no OpenMP threads
562 Setting up cg style minimization ...
563 Unit style : metal
564 Memory usage per processor = 6.83303 Mbytes
565 Step Temp PotEng c_pe Press v_press
566 480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
567 496 1696.5225 -2213.2958 -2213.2958 8267.2037 -8267.2037
568 Loop time of 0.0203841 on 2 procs for 16 steps with 511 atoms
570 100.6% CPU use with 2 MPI tasks x no OpenMP threads
571 Setting up Verlet run ...
572 Unit style : metal
573 Current step : 480
574 Time step : 0.001
575 Memory usage per processor = 5.70803 Mbytes
576 Step Temp PotEng c_pe Press v_press
577 480 1800 -2085.9575 -2085.9575 13611.369 -13611.369
578 490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
579 Loop time of 0.0160241 on 2 procs for 10 steps with 511 atoms
581 99.8% CPU use with 2 MPI tasks x no OpenMP threads
582 Setting up cg style minimization ...
583 Unit style : metal
584 Memory usage per processor = 6.83303 Mbytes
585 Step Temp PotEng c_pe Press v_press
586 490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
587 506 1791.4031 -2213.2998 -2213.2998 8921.5437 -8921.5437
588 Loop time of 0.0214276 on 2 procs for 16 steps with 511 atoms
590 102.7% CPU use with 2 MPI tasks x no OpenMP threads
591 Setting up Verlet run ...
592 Unit style : metal
593 Current step : 490
594 Time step : 0.001
595 Memory usage per processor = 5.70803 Mbytes
596 Step Temp PotEng c_pe Press v_press
597 490 1800 -2086.194 -2086.194 12751.118 -12751.118
598 500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
599 Loop time of 0.0161066 on 2 procs for 10 steps with 511 atoms
601 99.3% CPU use with 2 MPI tasks x no OpenMP threads
602 Setting up cg style minimization ...
603 Unit style : metal
604 Memory usage per processor = 6.83303 Mbytes
605 Step Temp PotEng c_pe Press v_press
606 500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
607 516 1887.0037 -2213.3023 -2213.3023 9576.2226 -9576.2226
608 Loop time of 0.0224831 on 2 procs for 16 steps with 511 atoms
610 100.1% CPU use with 2 MPI tasks x no OpenMP threads
611 Setting up Verlet run ...
612 Unit style : metal
613 Current step : 400
614 Time step : 0.001
615 Memory usage per processor = 5.70803 Mbytes
616 Step Temp PotEng c_pe Press v_press
617 400 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
618 410 1731.8673 -2083.4425 -2083.4425 11389.886 -11389.886
619 420 1660.4327 -2079.4687 -2079.4687 11511.015 -11511.015
620 430 1759.0932 -2086.5864 -2086.5864 11408.413 -11408.413
621 440 1721.5983 -2084.6374 -2084.6374 11985.809 -11985.809
622 450 1707.5193 -2084.1277 -2084.1277 11623.675 -11623.675
623 460 1800.6095 -2090.6121 -2090.6121 11136.181 -11136.181
624 470 1797.8055 -2090.7505 -2090.7505 11933.409 -11933.409
625 480 1762.791 -2088.7644 -2088.7644 11924.277 -11924.277
626 490 1769.3646 -2089.4768 -2089.4768 12383.777 -12383.777
627 500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
628 Loop time of 0.164969 on 2 procs for 100 steps with 511 atoms
630 100.0% CPU use with 2 MPI tasks x no OpenMP threads
631 Setting up cg style minimization ...
632 Unit style : metal
633 Memory usage per processor = 6.83303 Mbytes
634 Step Temp PotEng c_pe Press v_press
635 500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
636 517 1796.2024 -2213.314 -2213.314 8954.204 -8954.204
637 Loop time of 0.023618 on 2 procs for 17 steps with 511 atoms
639 101.6% CPU use with 2 MPI tasks x no OpenMP threads
640 Setting up Verlet run ...
641 Unit style : metal
642 Current step : 500
643 Time step : 0.001
644 Memory usage per processor = 5.70803 Mbytes
645 Step Temp PotEng c_pe Press v_press
646 500 1796.2024 -2088.9106 -2088.9106 14214.636 -14214.636
647 510 1830.7125 -2091.4471 -2091.4471 13343.317 -13343.317
648 520 1819.4922 -2091.0135 -2091.0135 12271.722 -12271.722
649 530 1674.2246 -2081.7209 -2081.7209 12594.259 -12594.259
650 540 1649.5493 -2080.2448 -2080.2448 11881.224 -11881.224
651 550 1681.1952 -2082.3054 -2082.3054 10319.638 -10319.638
652 560 1668.8912 -2081.304 -2081.304 10252.507 -10252.507
653 570 1695.1362 -2082.6957 -2082.6957 11316.262 -11316.262
654 580 1732.0768 -2084.6394 -2084.6394 12053.325 -12053.325
655 590 1839.7213 -2091.1499 -2091.1499 13040.925 -13040.925
656 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
657 Loop time of 0.167378 on 2 procs for 100 steps with 511 atoms
659 100.1% CPU use with 2 MPI tasks x no OpenMP threads
660 Setting up cg style minimization ...
661 Unit style : metal
662 Memory usage per processor = 6.83303 Mbytes
663 Step Temp PotEng c_pe Press v_press
664 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
665 616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761
666 Loop time of 0.0221071 on 2 procs for 16 steps with 511 atoms
668 99.5% CPU use with 2 MPI tasks x no OpenMP threads
669 Setting up Verlet run ...
670 Unit style : metal
671 Current step : 600
672 Time step : 0.001
673 Memory usage per processor = 5.70803 Mbytes
674 Step Temp PotEng c_pe Press v_press
675 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
676 Setting up Verlet run ...
677 Unit style : metal
678 Current step : 600
679 Time step : 0.001
680 Memory usage per processor = 5.70803 Mbytes
681 Step Temp PotEng c_pe Press v_press
682 600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
683 610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
684 Loop time of 0.0154324 on 2 procs for 10 steps with 511 atoms
686 97.2% CPU use with 2 MPI tasks x no OpenMP threads
687 Setting up cg style minimization ...
688 Unit style : metal
689 Memory usage per processor = 6.83303 Mbytes
690 Step Temp PotEng c_pe Press v_press
691 610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
692 627 1799.8237 -2213.2987 -2213.2987 8978.9139 -8978.9139
693 Loop time of 0.0238576 on 2 procs for 17 steps with 511 atoms
695 100.6% CPU use with 2 MPI tasks x no OpenMP threads
696 Setting up Verlet run ...
697 Unit style : metal
698 Current step : 610
699 Time step : 0.001
700 Memory usage per processor = 5.70803 Mbytes
701 Step Temp PotEng c_pe Press v_press
702 610 1800 -2085.281 -2085.281 13604.973 -13604.973
703 620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
704 Loop time of 0.0154254 on 2 procs for 10 steps with 511 atoms
706 97.2% CPU use with 2 MPI tasks x no OpenMP threads
707 Setting up cg style minimization ...
708 Unit style : metal
709 Memory usage per processor = 6.83303 Mbytes
710 Step Temp PotEng c_pe Press v_press
711 620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
712 637 1906.3995 -2213.3008 -2213.3008 9708.7879 -9708.7879
713 Loop time of 0.0234131 on 2 procs for 17 steps with 511 atoms
715 100.4% CPU use with 2 MPI tasks x no OpenMP threads
716 Setting up Verlet run ...
717 Unit style : metal
718 Current step : 620
719 Time step : 0.001
720 Memory usage per processor = 5.70803 Mbytes
721 Step Temp PotEng c_pe Press v_press
722 620 1800 -2091.8063 -2091.8063 13009.655 -13009.655
723 630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
724 Loop time of 0.0158505 on 2 procs for 10 steps with 511 atoms
726 100.9% CPU use with 2 MPI tasks x no OpenMP threads
727 Setting up cg style minimization ...
728 Unit style : metal
729 Memory usage per processor = 6.83303 Mbytes
730 Step Temp PotEng c_pe Press v_press
731 630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
732 647 1779.7062 -2213.2977 -2213.2977 8840.1839 -8840.1839
733 Loop time of 0.0229505 on 2 procs for 17 steps with 511 atoms
735 100.2% CPU use with 2 MPI tasks x no OpenMP threads
736 Setting up Verlet run ...
737 Unit style : metal
738 Current step : 630
739 Time step : 0.001
740 Memory usage per processor = 5.70803 Mbytes
741 Step Temp PotEng c_pe Press v_press
742 630 1800 -2090.0279 -2090.0279 12081.025 -12081.025
743 640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
744 Loop time of 0.0162294 on 2 procs for 10 steps with 511 atoms
746 98.6% CPU use with 2 MPI tasks x no OpenMP threads
747 Setting up cg style minimization ...
748 Unit style : metal
749 Memory usage per processor = 6.83303 Mbytes
750 Step Temp PotEng c_pe Press v_press
751 640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
752 657 1829.6769 -2213.3048 -2213.3048 9180.9045 -9180.9045
753 Loop time of 0.0223811 on 2 procs for 17 steps with 511 atoms
755 102.7% CPU use with 2 MPI tasks x no OpenMP threads
756 Setting up Verlet run ...
757 Unit style : metal
758 Current step : 640
759 Time step : 0.001
760 Memory usage per processor = 5.70803 Mbytes
761 Step Temp PotEng c_pe Press v_press
762 640 1800 -2091.557 -2091.557 12623.088 -12623.088
763 650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
764 Loop time of 0.015798 on 2 procs for 10 steps with 511 atoms
766 101.3% CPU use with 2 MPI tasks x no OpenMP threads
767 Setting up cg style minimization ...
768 Unit style : metal
769 Memory usage per processor = 6.83303 Mbytes
770 Step Temp PotEng c_pe Press v_press
771 650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
772 668 1743.4633 -2213.3125 -2213.3125 8590.2464 -8590.2464
773 Loop time of 0.0236833 on 2 procs for 18 steps with 511 atoms
775 99.2% CPU use with 2 MPI tasks x no OpenMP threads
776 Setting up Verlet run ...
777 Unit style : metal
778 Current step : 650
779 Time step : 0.001
780 Memory usage per processor = 5.70803 Mbytes
781 Step Temp PotEng c_pe Press v_press
782 650 1800 -2087.41 -2087.41 13586.679 -13586.679
783 660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
784 Loop time of 0.0160608 on 2 procs for 10 steps with 511 atoms
786 99.6% CPU use with 2 MPI tasks x no OpenMP threads
787 Setting up cg style minimization ...
788 Unit style : metal
789 Memory usage per processor = 6.83303 Mbytes
790 Step Temp PotEng c_pe Press v_press
791 660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
792 677 1807.7066 -2213.299 -2213.299 9035.3853 -9035.3853
793 Loop time of 0.0222125 on 2 procs for 17 steps with 511 atoms
795 99.0% CPU use with 2 MPI tasks x no OpenMP threads
796 Setting up Verlet run ...
797 Unit style : metal
798 Current step : 660
799 Time step : 0.001
800 Memory usage per processor = 5.70803 Mbytes
801 Step Temp PotEng c_pe Press v_press
802 660 1800 -2087.483 -2087.483 12581.203 -12581.203
803 670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
804 Loop time of 0.0160315 on 2 procs for 10 steps with 511 atoms
806 99.8% CPU use with 2 MPI tasks x no OpenMP threads
807 Setting up cg style minimization ...
808 Unit style : metal
809 Memory usage per processor = 6.83303 Mbytes
810 Step Temp PotEng c_pe Press v_press
811 670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
812 687 1782.6288 -2213.3057 -2213.3057 8859.6858 -8859.6858
813 Loop time of 0.022137 on 2 procs for 17 steps with 511 atoms
815 97.1% CPU use with 2 MPI tasks x no OpenMP threads
816 Setting up Verlet run ...
817 Unit style : metal
818 Current step : 670
819 Time step : 0.001
820 Memory usage per processor = 5.70803 Mbytes
821 Step Temp PotEng c_pe Press v_press
822 670 1800 -2085.8976 -2085.8976 11923.02 -11923.02
823 680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
824 Loop time of 0.016055 on 2 procs for 10 steps with 511 atoms
826 96.5% CPU use with 2 MPI tasks x no OpenMP threads
827 Setting up cg style minimization ...
828 Unit style : metal
829 Memory usage per processor = 6.83303 Mbytes
830 Step Temp PotEng c_pe Press v_press
831 680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
832 697 1750.5482 -2213.2974 -2213.2974 8635.6458 -8635.6458
833 Loop time of 0.022373 on 2 procs for 17 steps with 511 atoms
835 96.1% CPU use with 2 MPI tasks x no OpenMP threads
836 Setting up Verlet run ...
837 Unit style : metal
838 Current step : 680
839 Time step : 0.001
840 Memory usage per processor = 5.70803 Mbytes
841 Step Temp PotEng c_pe Press v_press
842 680 1800 -2082.1704 -2082.1704 12754.803 -12754.803
843 690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
844 Loop time of 0.0158465 on 2 procs for 10 steps with 511 atoms
846 97.8% CPU use with 2 MPI tasks x no OpenMP threads
847 Setting up cg style minimization ...
848 Unit style : metal
849 Memory usage per processor = 6.83303 Mbytes
850 Step Temp PotEng c_pe Press v_press
851 690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
852 707 1842.7186 -2213.3026 -2213.3026 9273.0651 -9273.0651
853 Loop time of 0.0237141 on 2 procs for 17 steps with 511 atoms
855 99.1% CPU use with 2 MPI tasks x no OpenMP threads
856 Setting up Verlet run ...
857 Unit style : metal
858 Current step : 690
859 Time step : 0.001
860 Memory usage per processor = 5.70803 Mbytes
861 Step Temp PotEng c_pe Press v_press
862 690 1800 -2084.5008 -2084.5008 13304.063 -13304.063
863 700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
864 Loop time of 0.0159156 on 2 procs for 10 steps with 511 atoms
866 100.5% CPU use with 2 MPI tasks x no OpenMP threads
867 Setting up cg style minimization ...
868 Unit style : metal
869 Memory usage per processor = 6.83303 Mbytes
870 Step Temp PotEng c_pe Press v_press
871 700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
872 717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043
873 Loop time of 0.0234549 on 2 procs for 17 steps with 511 atoms
875 102.3% CPU use with 2 MPI tasks x no OpenMP threads
876 Setting up Verlet run ...
877 Unit style : metal
878 Current step : 600
879 Time step : 0.001
880 Memory usage per processor = 5.70803 Mbytes
881 Step Temp PotEng c_pe Press v_press
882 600 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
883 610 1804.8301 -2083.9429 -2083.9429 13918.922 -13918.922
884 620 1824.5017 -2084.846 -2084.846 13654.409 -13654.409
885 630 1842.822 -2085.6794 -2085.6794 13768.415 -13768.415
886 640 1814.9596 -2083.5074 -2083.5074 14168.459 -14168.459
887 650 1819.4706 -2083.5032 -2083.5032 14072.071 -14072.071
888 660 1816.5411 -2083.0222 -2083.0222 13830.284 -13830.284
889 670 1780.1943 -2080.3575 -2080.3575 13248.912 -13248.912
890 680 1738.4201 -2077.2973 -2077.2973 13096.81 -13096.81
891 690 1804.188 -2081.2681 -2081.2681 13080.593 -13080.593
892 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
893 Loop time of 0.167212 on 2 procs for 100 steps with 511 atoms
895 99.9% CPU use with 2 MPI tasks x no OpenMP threads
896 Setting up cg style minimization ...
897 Unit style : metal
898 Memory usage per processor = 6.83303 Mbytes
899 Step Temp PotEng c_pe Press v_press
900 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
901 718 1826.1805 -2213.313 -2213.313 9157.1032 -9157.1032
902 Loop time of 0.0235814 on 2 procs for 18 steps with 511 atoms
904 97.5% CPU use with 2 MPI tasks x no OpenMP threads
905 Setting up Verlet run ...
906 Unit style : metal
907 Current step : 700
908 Time step : 0.001
909 Memory usage per processor = 5.70803 Mbytes
910 Step Temp PotEng c_pe Press v_press
911 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
912 710 1791.001 -2079.6337 -2079.6337 13941.114 -13941.114
913 720 1825.2929 -2081.5264 -2081.5264 14189.013 -14189.013
914 730 1844.9903 -2082.4571 -2082.4571 14484.836 -14484.836
915 740 1937.1101 -2088.2419 -2088.2419 13980.352 -13980.352
916 750 1900.0502 -2085.6477 -2085.6477 13545.389 -13545.389
917 760 1871.3166 -2083.7666 -2083.7666 12927.02 -12927.02
918 770 1780.0217 -2077.8285 -2077.8285 13081.448 -13081.448
919 780 1760.316 -2076.6103 -2076.6103 12452.682 -12452.682
920 790 1751.5889 -2076.0594 -2076.0594 11666.796 -11666.796
921 800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
922 Loop time of 0.164038 on 2 procs for 100 steps with 511 atoms
924 99.7% CPU use with 2 MPI tasks x no OpenMP threads
925 Setting up cg style minimization ...
926 Unit style : metal
927 Memory usage per processor = 6.83303 Mbytes
928 Step Temp PotEng c_pe Press v_press
929 800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
930 819 1746.8598 -2213.3104 -2213.3104 8611.661 -8611.661
931 Loop time of 0.0255235 on 2 procs for 19 steps with 511 atoms
933 101.9% CPU use with 2 MPI tasks x no OpenMP threads
934 Setting up Verlet run ...
935 Unit style : metal
936 Current step : 800
937 Time step : 0.001
938 Memory usage per processor = 5.70803 Mbytes
939 Step Temp PotEng c_pe Press v_press
940 800 1746.8598 -2082.6513 -2082.6513 11836.64 -11836.64
941 810 1806.2588 -2086.48 -2086.48 12776.945 -12776.945
942 820 1769.2374 -2083.923 -2083.923 13141.343 -13141.343
943 830 1816.5881 -2086.9169 -2086.9169 12856.159 -12856.159
944 840 1831.0049 -2087.7368 -2087.7368 12631.639 -12631.639
945 850 1841.5699 -2088.3419 -2088.3419 13006.79 -13006.79
946 860 1853.5917 -2089.0978 -2089.0978 13159.254 -13159.254
947 870 1785.8581 -2084.6609 -2084.6609 11927.883 -11927.883
948 880 1644.5413 -2075.3267 -2075.3267 11039.021 -11039.021
949 890 1677.6231 -2077.3399 -2077.3399 10152.151 -10152.151
950 900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
951 Loop time of 0.162488 on 2 procs for 100 steps with 511 atoms
953 99.7% CPU use with 2 MPI tasks x no OpenMP threads
954 Setting up cg style minimization ...
955 Unit style : metal
956 Memory usage per processor = 6.83303 Mbytes
957 Step Temp PotEng c_pe Press v_press
958 900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
959 918 1765.7104 -2213.3053 -2213.3053 8742.65 -8742.65
960 Loop time of 0.0227835 on 2 procs for 18 steps with 511 atoms
962 100.9% CPU use with 2 MPI tasks x no OpenMP threads
963 Setting up Verlet run ...
964 Unit style : metal
965 Current step : 900
966 Time step : 0.001
967 Memory usage per processor = 5.70803 Mbytes
968 Step Temp PotEng c_pe Press v_press
969 900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
970 Setting up Verlet run ...
971 Unit style : metal
972 Current step : 900
973 Time step : 0.001
974 Memory usage per processor = 5.70803 Mbytes
975 Step Temp PotEng c_pe Press v_press
976 900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
977 910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
978 Loop time of 0.015763 on 2 procs for 10 steps with 511 atoms
980 98.3% CPU use with 2 MPI tasks x no OpenMP threads
981 Setting up cg style minimization ...
982 Unit style : metal
983 Memory usage per processor = 6.83303 Mbytes
984 Step Temp PotEng c_pe Press v_press
985 910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
986 928 1858.0747 -2213.3113 -2213.3113 9375.3419 -9375.3419
987 Loop time of 0.023168 on 2 procs for 18 steps with 511 atoms
989 99.3% CPU use with 2 MPI tasks x no OpenMP threads
990 Setting up Verlet run ...
991 Unit style : metal
992 Current step : 910
993 Time step : 0.001
994 Memory usage per processor = 5.70803 Mbytes
995 Step Temp PotEng c_pe Press v_press
996 910 1800 -2082.0116 -2082.0116 12294.04 -12294.04
997 920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
998 Loop time of 0.0159235 on 2 procs for 10 steps with 511 atoms
1000 100.5% CPU use with 2 MPI tasks x no OpenMP threads
1001 Setting up cg style minimization ...
1002 Unit style : metal
1003 Memory usage per processor = 6.83303 Mbytes
1004 Step Temp PotEng c_pe Press v_press
1005 920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
1006 938 1868.0697 -2213.3127 -2213.3127 9449.1082 -9449.1082
1007 Loop time of 0.023262 on 2 procs for 18 steps with 511 atoms
1009 101.0% CPU use with 2 MPI tasks x no OpenMP threads
1010 Setting up Verlet run ...
1011 Unit style : metal
1012 Current step : 920
1013 Time step : 0.001
1014 Memory usage per processor = 5.70803 Mbytes
1015 Step Temp PotEng c_pe Press v_press
1016 920 1800 -2086.1433 -2086.1433 12401.251 -12401.251
1017 930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
1018 Loop time of 0.0156441 on 2 procs for 10 steps with 511 atoms
1020 102.3% CPU use with 2 MPI tasks x no OpenMP threads
1021 Setting up cg style minimization ...
1022 Unit style : metal
1023 Memory usage per processor = 6.83303 Mbytes
1024 Step Temp PotEng c_pe Press v_press
1025 930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
1026 947 1824.3517 -2213.3069 -2213.3069 9147.3767 -9147.3767
1027 Loop time of 0.0215214 on 2 procs for 17 steps with 511 atoms
1029 102.2% CPU use with 2 MPI tasks x no OpenMP threads
1030 Setting up Verlet run ...
1031 Unit style : metal
1032 Current step : 930
1033 Time step : 0.001
1034 Memory usage per processor = 5.70803 Mbytes
1035 Step Temp PotEng c_pe Press v_press
1036 930 1800 -2087.4355 -2087.4355 12392.215 -12392.215
1037 940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
1038 Loop time of 0.015964 on 2 procs for 10 steps with 511 atoms
1040 100.2% CPU use with 2 MPI tasks x no OpenMP threads
1041 Setting up cg style minimization ...
1042 Unit style : metal
1043 Memory usage per processor = 6.83303 Mbytes
1044 Step Temp PotEng c_pe Press v_press
1045 940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
1046 957 1774.4714 -2213.3003 -2213.3003 8802.6153 -8802.6153
1047 Loop time of 0.0210805 on 2 procs for 17 steps with 511 atoms
1049 99.6% CPU use with 2 MPI tasks x no OpenMP threads
1050 Setting up Verlet run ...
1051 Unit style : metal
1052 Current step : 940
1053 Time step : 0.001
1054 Memory usage per processor = 5.70803 Mbytes
1055 Step Temp PotEng c_pe Press v_press
1056 940 1800 -2085.4371 -2085.4371 13158.165 -13158.165
1057 950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
1058 Loop time of 0.0159912 on 2 procs for 10 steps with 511 atoms
1060 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1061 Setting up cg style minimization ...
1062 Unit style : metal
1063 Memory usage per processor = 6.83303 Mbytes
1064 Step Temp PotEng c_pe Press v_press
1065 950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
1066 968 1836.8868 -2213.3136 -2213.3136 9228.4341 -9228.4341
1067 Loop time of 0.0226896 on 2 procs for 18 steps with 511 atoms
1069 99.1% CPU use with 2 MPI tasks x no OpenMP threads
1070 Setting up Verlet run ...
1071 Unit style : metal
1072 Current step : 950
1073 Time step : 0.001
1074 Memory usage per processor = 5.70803 Mbytes
1075 Step Temp PotEng c_pe Press v_press
1076 950 1800 -2087.5318 -2087.5318 12333.372 -12333.372
1077 960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
1078 Loop time of 0.0159135 on 2 procs for 10 steps with 511 atoms
1080 100.5% CPU use with 2 MPI tasks x no OpenMP threads
1081 Setting up cg style minimization ...
1082 Unit style : metal
1083 Memory usage per processor = 6.83303 Mbytes
1084 Step Temp PotEng c_pe Press v_press
1085 960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
1086 977 1809.7159 -2213.3101 -2213.3101 9047.3044 -9047.3044
1087 Loop time of 0.0219334 on 2 procs for 17 steps with 511 atoms
1089 100.3% CPU use with 2 MPI tasks x no OpenMP threads
1090 Setting up Verlet run ...
1091 Unit style : metal
1092 Current step : 960
1093 Time step : 0.001
1094 Memory usage per processor = 5.70803 Mbytes
1095 Step Temp PotEng c_pe Press v_press
1096 960 1800 -2087.8455 -2087.8455 11843.521 -11843.521
1097 970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
1098 Loop time of 0.016155 on 2 procs for 10 steps with 511 atoms
1100 99.0% CPU use with 2 MPI tasks x no OpenMP threads
1101 Setting up cg style minimization ...
1102 Unit style : metal
1103 Memory usage per processor = 6.83303 Mbytes
1104 Step Temp PotEng c_pe Press v_press
1105 970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
1106 987 1772.607 -2213.3014 -2213.3014 8793.0459 -8793.0459
1107 Loop time of 0.021307 on 2 procs for 17 steps with 511 atoms
1109 98.5% CPU use with 2 MPI tasks x no OpenMP threads
1110 Setting up Verlet run ...
1111 Unit style : metal
1112 Current step : 970
1113 Time step : 0.001
1114 Memory usage per processor = 5.70803 Mbytes
1115 Step Temp PotEng c_pe Press v_press
1116 970 1800 -2085.7056 -2085.7056 11818.573 -11818.573
1117 980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
1118 Loop time of 0.0158045 on 2 procs for 10 steps with 511 atoms
1120 101.2% CPU use with 2 MPI tasks x no OpenMP threads
1121 Setting up cg style minimization ...
1122 Unit style : metal
1123 Memory usage per processor = 6.83303 Mbytes
1124 Step Temp PotEng c_pe Press v_press
1125 980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
1126 998 1864.1659 -2213.3132 -2213.3132 9417.9403 -9417.9403
1127 Loop time of 0.0233786 on 2 procs for 18 steps with 511 atoms
1129 100.5% CPU use with 2 MPI tasks x no OpenMP threads
1130 Setting up Verlet run ...
1131 Unit style : metal
1132 Current step : 980
1133 Time step : 0.001
1134 Memory usage per processor = 5.70803 Mbytes
1135 Step Temp PotEng c_pe Press v_press
1136 980 1800 -2089.5888 -2089.5888 11237.62 -11237.62
1137 990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
1138 Loop time of 0.016134 on 2 procs for 10 steps with 511 atoms
1140 99.2% CPU use with 2 MPI tasks x no OpenMP threads
1141 Setting up cg style minimization ...
1142 Unit style : metal
1143 Memory usage per processor = 6.83303 Mbytes
1144 Step Temp PotEng c_pe Press v_press
1145 990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
1146 1008 1748.382 -2213.3108 -2213.3108 8623.1906 -8623.1906
1147 Loop time of 0.0224226 on 2 procs for 18 steps with 511 atoms
1149 100.3% CPU use with 2 MPI tasks x no OpenMP threads
1150 Setting up Verlet run ...
1151 Unit style : metal
1152 Current step : 990
1153 Time step : 0.001
1154 Memory usage per processor = 5.70803 Mbytes
1155 Step Temp PotEng c_pe Press v_press
1156 990 1800 -2085.8484 -2085.8484 11453.872 -11453.872
1157 1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1158 Loop time of 0.0156856 on 2 procs for 10 steps with 511 atoms
1160 102.0% CPU use with 2 MPI tasks x no OpenMP threads
1161 Setting up cg style minimization ...
1162 Unit style : metal
1163 Memory usage per processor = 6.83303 Mbytes
1164 Step Temp PotEng c_pe Press v_press
1165 1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1166 1018 1796.6038 -2213.3039 -2213.3039 8953.0204 -8953.0204
1167 Loop time of 0.0221995 on 2 procs for 18 steps with 511 atoms
1169 99.1% CPU use with 2 MPI tasks x no OpenMP threads
1170 Setting up Verlet run ...
1171 Unit style : metal
1172 Current step : 900
1173 Time step : 0.001
1174 Memory usage per processor = 5.70803 Mbytes
1175 Step Temp PotEng c_pe Press v_press
1176 900 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1177 910 1761.286 -2082.5167 -2082.5167 12563.11 -12563.11
1178 920 1841.5421 -2087.3615 -2087.3615 13306.114 -13306.114
1179 930 1809.8657 -2084.8087 -2084.8087 13187.1 -13187.1
1180 940 1747.6303 -2080.2407 -2080.2407 12369.983 -12369.983
1181 950 1734.03 -2078.8053 -2078.8053 11350.299 -11350.299
1182 960 1756.9073 -2079.6568 -2079.6568 10578.931 -10578.931
1183 970 1753.478 -2078.6684 -2078.6684 11349.217 -11349.217
1184 980 1773.4979 -2079.136 -2079.136 12563.727 -12563.727
1185 990 1831.7069 -2082.0403 -2082.0403 12869.987 -12869.987
1186 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1187 Loop time of 0.166276 on 2 procs for 100 steps with 511 atoms
1189 99.8% CPU use with 2 MPI tasks x no OpenMP threads
1190 Setting up cg style minimization ...
1191 Unit style : metal
1192 Memory usage per processor = 6.83303 Mbytes
1193 Step Temp PotEng c_pe Press v_press
1194 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1195 1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879
1196 Loop time of 0.0230896 on 2 procs for 17 steps with 511 atoms
1198 99.6% CPU use with 2 MPI tasks x no OpenMP threads
1199 Setting up Verlet run ...
1200 Unit style : metal
1201 Current step : 1000
1202 Time step : 0.001
1203 Memory usage per processor = 5.70803 Mbytes
1204 Step Temp PotEng c_pe Press v_press
1205 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1206 1010 1898.7487 -2084.6641 -2084.6641 13570.353 -13570.353
1207 1020 1868.5335 -2081.9467 -2081.9467 13525.02 -13525.02
1208 1030 1860.5253 -2080.8072 -2080.8072 13272.08 -13272.08
1209 1040 1845.6781 -2079.3069 -2079.3069 13513.108 -13513.108
1210 1050 1815.7592 -2076.8635 -2076.8635 13430.887 -13430.887
1211 1060 1880.7221 -2080.7275 -2080.7275 12832.005 -12832.005
1212 1070 1832.2297 -2077.1766 -2077.1766 12952.41 -12952.41
1213 1080 1783.5932 -2073.6699 -2073.6699 13412.567 -13412.567
1214 1090 1845.2786 -2077.4357 -2077.4357 12588.732 -12588.732
1215 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1216 Loop time of 0.163412 on 2 procs for 100 steps with 511 atoms
1218 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1219 Setting up cg style minimization ...
1220 Unit style : metal
1221 Memory usage per processor = 6.83303 Mbytes
1222 Step Temp PotEng c_pe Press v_press
1223 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1224 1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309
1225 Loop time of 0.024353 on 2 procs for 18 steps with 511 atoms
1227 100.6% CPU use with 2 MPI tasks x no OpenMP threads
1228 Setting up Verlet run ...
1229 Unit style : metal
1230 Current step : 1100
1231 Time step : 0.001
1232 Memory usage per processor = 5.70803 Mbytes
1233 Step Temp PotEng c_pe Press v_press
1234 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1235 Setting up Verlet run ...
1236 Unit style : metal
1237 Current step : 1100
1238 Time step : 0.001
1239 Memory usage per processor = 5.70803 Mbytes
1240 Step Temp PotEng c_pe Press v_press
1241 1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1242 1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
1243 Loop time of 0.0163569 on 2 procs for 10 steps with 511 atoms
1245 97.8% CPU use with 2 MPI tasks x no OpenMP threads
1246 Setting up cg style minimization ...
1247 Unit style : metal
1248 Memory usage per processor = 6.83303 Mbytes
1249 Step Temp PotEng c_pe Press v_press
1250 1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
1251 1129 1824.6131 -2213.3128 -2213.3128 9150.1514 -9150.1514
1252 Loop time of 0.0257725 on 2 procs for 19 steps with 511 atoms
1254 98.9% CPU use with 2 MPI tasks x no OpenMP threads
1255 Setting up Verlet run ...
1256 Unit style : metal
1257 Current step : 1110
1258 Time step : 0.001
1259 Memory usage per processor = 5.70803 Mbytes
1260 Step Temp PotEng c_pe Press v_press
1261 1110 1800 -2078.8292 -2078.8292 12241 -12241
1262 1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
1263 Loop time of 0.016238 on 2 procs for 10 steps with 511 atoms
1265 98.5% CPU use with 2 MPI tasks x no OpenMP threads
1266 Setting up cg style minimization ...
1267 Unit style : metal
1268 Memory usage per processor = 6.83303 Mbytes
1269 Step Temp PotEng c_pe Press v_press
1270 1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
1271 1139 1756.7324 -2213.3126 -2213.3126 8683.0206 -8683.0206
1272 Loop time of 0.0254591 on 2 procs for 19 steps with 511 atoms
1274 98.2% CPU use with 2 MPI tasks x no OpenMP threads
1275 Setting up Verlet run ...
1276 Unit style : metal
1277 Current step : 1120
1278 Time step : 0.001
1279 Memory usage per processor = 5.70803 Mbytes
1280 Step Temp PotEng c_pe Press v_press
1281 1120 1800 -2075.7335 -2075.7335 12947.325 -12947.325
1282 1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
1283 Loop time of 0.0161216 on 2 procs for 10 steps with 511 atoms
1285 105.4% CPU use with 2 MPI tasks x no OpenMP threads
1286 Setting up cg style minimization ...
1287 Unit style : metal
1288 Memory usage per processor = 6.83303 Mbytes
1289 Step Temp PotEng c_pe Press v_press
1290 1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
1291 1148 1776.3354 -2213.2995 -2213.2995 8810.002 -8810.002
1292 Loop time of 0.0240735 on 2 procs for 18 steps with 511 atoms
1294 99.7% CPU use with 2 MPI tasks x no OpenMP threads
1295 Setting up Verlet run ...
1296 Unit style : metal
1297 Current step : 1130
1298 Time step : 0.001
1299 Memory usage per processor = 5.70803 Mbytes
1300 Step Temp PotEng c_pe Press v_press
1301 1130 1800 -2073.8606 -2073.8606 13731.588 -13731.588
1302 1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
1303 Loop time of 0.0157355 on 2 procs for 10 steps with 511 atoms
1305 101.7% CPU use with 2 MPI tasks x no OpenMP threads
1306 Setting up cg style minimization ...
1307 Unit style : metal
1308 Memory usage per processor = 6.83303 Mbytes
1309 Step Temp PotEng c_pe Press v_press
1310 1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
1311 1157 1935.7181 -2213.2828 -2213.2828 9906.1205 -9906.1205
1312 Loop time of 0.0221119 on 2 procs for 17 steps with 511 atoms
1314 101.7% CPU use with 2 MPI tasks x no OpenMP threads
1315 Setting up Verlet run ...
1316 Unit style : metal
1317 Current step : 1140
1318 Time step : 0.001
1319 Memory usage per processor = 5.70803 Mbytes
1320 Step Temp PotEng c_pe Press v_press
1321 1140 1800 -2082.4891 -2082.4891 12566.144 -12566.144
1322 1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
1323 Loop time of 0.015692 on 2 procs for 10 steps with 511 atoms
1325 101.9% CPU use with 2 MPI tasks x no OpenMP threads
1326 Setting up cg style minimization ...
1327 Unit style : metal
1328 Memory usage per processor = 6.83303 Mbytes
1329 Step Temp PotEng c_pe Press v_press
1330 1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
1331 1170 1771.3521 -2213.3219 -2213.3219 8779.1293 -8779.1293
1332 Loop time of 0.0250825 on 2 procs for 20 steps with 511 atoms
1334 99.7% CPU use with 2 MPI tasks x no OpenMP threads
1335 Setting up Verlet run ...
1336 Unit style : metal
1337 Current step : 1150
1338 Time step : 0.001
1339 Memory usage per processor = 5.70803 Mbytes
1340 Step Temp PotEng c_pe Press v_press
1341 1150 1800 -2080.286 -2080.286 12691.52 -12691.52
1342 1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
1343 Loop time of 0.0157707 on 2 procs for 10 steps with 511 atoms
1345 101.4% CPU use with 2 MPI tasks x no OpenMP threads
1346 Setting up cg style minimization ...
1347 Unit style : metal
1348 Memory usage per processor = 6.83303 Mbytes
1349 Step Temp PotEng c_pe Press v_press
1350 1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
1351 1178 1805.6336 -2213.3022 -2213.3022 9014.9845 -9014.9845
1352 Loop time of 0.0225914 on 2 procs for 18 steps with 511 atoms
1354 101.8% CPU use with 2 MPI tasks x no OpenMP threads
1355 Setting up Verlet run ...
1356 Unit style : metal
1357 Current step : 1160
1358 Time step : 0.001
1359 Memory usage per processor = 5.70803 Mbytes
1360 Step Temp PotEng c_pe Press v_press
1361 1160 1800 -2080.2654 -2080.2654 11884.83 -11884.83
1362 1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
1363 Loop time of 0.0160296 on 2 procs for 10 steps with 511 atoms
1365 99.8% CPU use with 2 MPI tasks x no OpenMP threads
1366 Setting up cg style minimization ...
1367 Unit style : metal
1368 Memory usage per processor = 6.83303 Mbytes
1369 Step Temp PotEng c_pe Press v_press
1370 1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
1371 1189 1803.6244 -2213.3084 -2213.3084 9011.195 -9011.195
1372 Loop time of 0.0239071 on 2 procs for 19 steps with 511 atoms
1374 100.4% CPU use with 2 MPI tasks x no OpenMP threads
1375 Setting up Verlet run ...
1376 Unit style : metal
1377 Current step : 1170
1378 Time step : 0.001
1379 Memory usage per processor = 5.70803 Mbytes
1380 Step Temp PotEng c_pe Press v_press
1381 1170 1800 -2080.0286 -2080.0286 11646.61 -11646.61
1382 1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
1383 Loop time of 0.0160121 on 2 procs for 10 steps with 511 atoms
1385 99.9% CPU use with 2 MPI tasks x no OpenMP threads
1386 Setting up cg style minimization ...
1387 Unit style : metal
1388 Memory usage per processor = 6.83303 Mbytes
1389 Step Temp PotEng c_pe Press v_press
1390 1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
1391 1200 1766.9044 -2213.3147 -2213.3147 8739.947 -8739.947
1392 Loop time of 0.024729 on 2 procs for 20 steps with 511 atoms
1394 101.1% CPU use with 2 MPI tasks x no OpenMP threads
1395 Setting up Verlet run ...
1396 Unit style : metal
1397 Current step : 1180
1398 Time step : 0.001
1399 Memory usage per processor = 5.70803 Mbytes
1400 Step Temp PotEng c_pe Press v_press
1401 1180 1800 -2077.2773 -2077.2773 12805.813 -12805.813
1402 1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
1403 Loop time of 0.0158939 on 2 procs for 10 steps with 511 atoms
1405 97.5% CPU use with 2 MPI tasks x no OpenMP threads
1406 Setting up cg style minimization ...
1407 Unit style : metal
1408 Memory usage per processor = 6.83303 Mbytes
1409 Step Temp PotEng c_pe Press v_press
1410 1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
1411 1209 1807.2227 -2213.3166 -2213.3166 9029.2067 -9029.2067
1412 Loop time of 0.0232291 on 2 procs for 19 steps with 511 atoms
1414 99.0% CPU use with 2 MPI tasks x no OpenMP threads
1415 Setting up Verlet run ...
1416 Unit style : metal
1417 Current step : 1190
1418 Time step : 0.001
1419 Memory usage per processor = 5.70803 Mbytes
1420 Step Temp PotEng c_pe Press v_press
1421 1190 1800 -2077.0372 -2077.0372 12582.757 -12582.757
1422 1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1423 Loop time of 0.016293 on 2 procs for 10 steps with 511 atoms
1425 104.3% CPU use with 2 MPI tasks x no OpenMP threads
1426 Setting up cg style minimization ...
1427 Unit style : metal
1428 Memory usage per processor = 6.83303 Mbytes
1429 Step Temp PotEng c_pe Press v_press
1430 1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1431 1218 1831.2735 -2213.2823 -2213.2823 9190.3164 -9190.3164
1432 Loop time of 0.021831 on 2 procs for 18 steps with 511 atoms
1434 98.5% CPU use with 2 MPI tasks x no OpenMP threads
1435 Setting up Verlet run ...
1436 Unit style : metal
1437 Current step : 1100
1438 Time step : 0.001
1439 Memory usage per processor = 5.70803 Mbytes
1440 Step Temp PotEng c_pe Press v_press
1441 1100 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1442 1110 1891.5075 -2081.2287 -2081.2287 13352.98 -13352.98
1443 1120 1894.3045 -2080.3445 -2080.3445 13403.699 -13403.699
1444 1130 1905.0375 -2079.9687 -2079.9687 13900.729 -13900.729
1445 1140 1951.234 -2081.9396 -2081.9396 13673.179 -13673.179
1446 1150 1890.4757 -2076.9359 -2076.9359 13861.477 -13861.477
1447 1160 1877.249 -2075.1597 -2075.1597 12911.505 -12911.505
1448 1170 1848.1579 -2072.3753 -2072.3753 12596.474 -12596.474
1449 1180 1877.4767 -2073.4734 -2073.4734 12484.463 -12484.463
1450 1190 1914.3188 -2075.1181 -2075.1181 12920.788 -12920.788
1451 1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
1452 Loop time of 0.167132 on 2 procs for 100 steps with 511 atoms
1454 99.6% CPU use with 2 MPI tasks x no OpenMP threads
1455 Setting up cg style minimization ...
1456 Unit style : metal
1457 Memory usage per processor = 6.83303 Mbytes
1458 Step Temp PotEng c_pe Press v_press
1459 1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
1460 1217 1843.3121 -2213.3021 -2213.3021 9272.2033 -9272.2033
1461 Loop time of 0.022436 on 2 procs for 17 steps with 511 atoms
1463 98.0% CPU use with 2 MPI tasks x no OpenMP threads
1464 Setting up Verlet run ...
1465 Unit style : metal
1466 Current step : 1200
1467 Time step : 0.001
1468 Memory usage per processor = 5.70803 Mbytes
1469 Step Temp PotEng c_pe Press v_press
1470 1200 1843.3121 -2074.1482 -2074.1482 11018.457 -11018.457
1471 1210 1903.6131 -2077.5144 -2077.5144 12325.707 -12325.707
1472 1220 1971.2604 -2081.4804 -2081.4804 13569.774 -13569.774
1473 1230 1970.0814 -2081.1115 -2081.1115 14051.116 -14051.116
1474 1240 1886.8134 -2075.5431 -2075.5431 13979.988 -13979.988
1475 1250 1895.8245 -2076.2232 -2076.2232 12469.206 -12469.206
1476 1260 1832.1793 -2072.2161 -2072.2161 11875.116 -11875.116
1477 1270 1802.0928 -2070.5086 -2070.5086 12421.677 -12421.677
1478 1280 1797.9402 -2070.5212 -2070.5212 12623.591 -12623.591
1479 1290 1941.7414 -2080.3918 -2080.3918 12442.126 -12442.126
1480 1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
1481 Loop time of 0.167276 on 2 procs for 100 steps with 511 atoms
1483 100.1% CPU use with 2 MPI tasks x no OpenMP threads
1484 Setting up cg style minimization ...
1485 Unit style : metal
1486 Memory usage per processor = 6.83303 Mbytes
1487 Step Temp PotEng c_pe Press v_press
1488 1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
1489 1317 1910.6547 -2213.3047 -2213.3047 9739.1475 -9739.1475
1490 Loop time of 0.021559 on 2 procs for 17 steps with 511 atoms
1492 99.7% CPU use with 2 MPI tasks x no OpenMP threads
1493 Setting up Verlet run ...
1494 Unit style : metal
1495 Current step : 1300
1496 Time step : 0.001
1497 Memory usage per processor = 5.70803 Mbytes
1498 Step Temp PotEng c_pe Press v_press
1499 1300 1910.6547 -2068.9959 -2068.9959 11502.96 -11502.96
1500 1310 2132.764 -2084.697 -2084.697 13034.528 -13034.528
1501 1320 1978.4884 -2076.1426 -2076.1426 14700.359 -14700.359
1502 1330 1953.685 -2076.4654 -2076.4654 12697.97 -12697.97
1503 1340 1968.4127 -2079.6724 -2079.6724 10251.628 -10251.628
1504 1350 1702.2775 -2064.1302 -2064.1302 9099.4686 -9099.4686
1505 1360 1716.8844 -2066.5364 -2066.5364 8230.4483 -8230.4483
1506 1370 1856.9186 -2076.9248 -2076.9248 8661.0693 -8661.0693
1507 1380 1710.1725 -2068.1063 -2068.1063 11239.386 -11239.386
1508 1390 1858.265 -2078.4876 -2078.4876 12628.569 -12628.569
1509 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1510 Loop time of 0.163433 on 2 procs for 100 steps with 511 atoms
1512 100.3% CPU use with 2 MPI tasks x no OpenMP threads
1513 Setting up cg style minimization ...
1514 Unit style : metal
1515 Memory usage per processor = 6.83303 Mbytes
1516 Step Temp PotEng c_pe Press v_press
1517 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1518 1417 2158.8248 -2213.3101 -2213.3101 11445.42 -11445.42
1519 Loop time of 0.0222476 on 2 procs for 17 steps with 511 atoms
1521 98.9% CPU use with 2 MPI tasks x no OpenMP threads
1522 Setting up Verlet run ...
1523 Unit style : metal
1524 Current step : 1400
1525 Time step : 0.001
1526 Memory usage per processor = 5.70803 Mbytes
1527 Step Temp PotEng c_pe Press v_press
1528 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1529 Setting up Verlet run ...
1530 Unit style : metal
1531 Current step : 1400
1532 Time step : 0.001
1533 Memory usage per processor = 5.70803 Mbytes
1534 Step Temp PotEng c_pe Press v_press
1535 1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1536 1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
1537 Loop time of 0.0160284 on 2 procs for 10 steps with 511 atoms
1539 102.9% CPU use with 2 MPI tasks x no OpenMP threads
1540 Setting up cg style minimization ...
1541 Unit style : metal
1542 Memory usage per processor = 6.83303 Mbytes
1543 Step Temp PotEng c_pe Press v_press
1544 1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
1545 1428 1705.6898 -2213.316 -2213.316 8332.1707 -8332.1707
1546 Loop time of 0.0235891 on 2 procs for 18 steps with 511 atoms
1548 99.6% CPU use with 2 MPI tasks x no OpenMP threads
1549 Setting up Verlet run ...
1550 Unit style : metal
1551 Current step : 1410
1552 Time step : 0.001
1553 Memory usage per processor = 5.70803 Mbytes
1554 Step Temp PotEng c_pe Press v_press
1555 1410 1800 -2068.0079 -2068.0079 13270.37 -13270.37
1556 1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
1557 Loop time of 0.015973 on 2 procs for 10 steps with 511 atoms
1559 100.2% CPU use with 2 MPI tasks x no OpenMP threads
1560 Setting up cg style minimization ...
1561 Unit style : metal
1562 Memory usage per processor = 6.83303 Mbytes
1563 Step Temp PotEng c_pe Press v_press
1564 1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
1565 1437 1870.8513 -2213.2954 -2213.2954 9463.8708 -9463.8708
1566 Loop time of 0.022995 on 2 procs for 17 steps with 511 atoms
1568 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1569 Setting up Verlet run ...
1570 Unit style : metal
1571 Current step : 1420
1572 Time step : 0.001
1573 Memory usage per processor = 5.70803 Mbytes
1574 Step Temp PotEng c_pe Press v_press
1575 1420 1800 -2073.2242 -2073.2242 10913.48 -10913.48
1576 1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
1577 Loop time of 0.0161054 on 2 procs for 10 steps with 511 atoms
1579 99.3% CPU use with 2 MPI tasks x no OpenMP threads
1580 Setting up cg style minimization ...
1581 Unit style : metal
1582 Memory usage per processor = 6.83303 Mbytes
1583 Step Temp PotEng c_pe Press v_press
1584 1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
1585 1448 1727.6864 -2213.31 -2213.31 8480.0076 -8480.0076
1586 Loop time of 0.0236845 on 2 procs for 18 steps with 511 atoms
1588 101.3% CPU use with 2 MPI tasks x no OpenMP threads
1589 Setting up Verlet run ...
1590 Unit style : metal
1591 Current step : 1430
1592 Time step : 0.001
1593 Memory usage per processor = 5.70803 Mbytes
1594 Step Temp PotEng c_pe Press v_press
1595 1430 1800 -2068.8973 -2068.8973 12519.85 -12519.85
1596 1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
1597 Loop time of 0.016072 on 2 procs for 10 steps with 511 atoms
1599 99.5% CPU use with 2 MPI tasks x no OpenMP threads
1600 Setting up cg style minimization ...
1601 Unit style : metal
1602 Memory usage per processor = 6.83303 Mbytes
1603 Step Temp PotEng c_pe Press v_press
1604 1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
1605 1458 1858.3909 -2213.3151 -2213.3151 9377.9472 -9377.9472
1606 Loop time of 0.0230874 on 2 procs for 18 steps with 511 atoms
1608 97.4% CPU use with 2 MPI tasks x no OpenMP threads
1609 Setting up Verlet run ...
1610 Unit style : metal
1611 Current step : 1440
1612 Time step : 0.001
1613 Memory usage per processor = 5.70803 Mbytes
1614 Step Temp PotEng c_pe Press v_press
1615 1440 1800 -2073.1348 -2073.1348 12105.913 -12105.913
1616 1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
1617 Loop time of 0.015717 on 2 procs for 10 steps with 511 atoms
1619 101.8% CPU use with 2 MPI tasks x no OpenMP threads
1620 Setting up cg style minimization ...
1621 Unit style : metal
1622 Memory usage per processor = 6.83303 Mbytes
1623 Step Temp PotEng c_pe Press v_press
1624 1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
1625 1468 1796.5538 -2213.3121 -2213.3121 8952.939 -8952.939
1626 Loop time of 0.024749 on 2 procs for 18 steps with 511 atoms
1628 99.0% CPU use with 2 MPI tasks x no OpenMP threads
1629 Setting up Verlet run ...
1630 Unit style : metal
1631 Current step : 1450
1632 Time step : 0.001
1633 Memory usage per processor = 5.70803 Mbytes
1634 Step Temp PotEng c_pe Press v_press
1635 1450 1800 -2073.2652 -2073.2652 12816.179 -12816.179
1636 1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
1637 Loop time of 0.0158908 on 2 procs for 10 steps with 511 atoms
1639 100.7% CPU use with 2 MPI tasks x no OpenMP threads
1640 Setting up cg style minimization ...
1641 Unit style : metal
1642 Memory usage per processor = 6.83303 Mbytes
1643 Step Temp PotEng c_pe Press v_press
1644 1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
1645 1477 1851.388 -2213.3031 -2213.3031 9330.3807 -9330.3807
1646 Loop time of 0.0220716 on 2 procs for 17 steps with 511 atoms
1648 99.7% CPU use with 2 MPI tasks x no OpenMP threads
1649 Setting up Verlet run ...
1650 Unit style : metal
1651 Current step : 1460
1652 Time step : 0.001
1653 Memory usage per processor = 5.70803 Mbytes
1654 Step Temp PotEng c_pe Press v_press
1655 1460 1800 -2077.0076 -2077.0076 11100.652 -11100.652
1656 1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
1657 Loop time of 0.0160835 on 2 procs for 10 steps with 511 atoms
1659 99.5% CPU use with 2 MPI tasks x no OpenMP threads
1660 Setting up cg style minimization ...
1661 Unit style : metal
1662 Memory usage per processor = 6.83303 Mbytes
1663 Step Temp PotEng c_pe Press v_press
1664 1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
1665 1488 1815.9471 -2213.3041 -2213.3041 9087.1166 -9087.1166
1666 Loop time of 0.0238525 on 2 procs for 18 steps with 511 atoms
1668 100.6% CPU use with 2 MPI tasks x no OpenMP threads
1669 Setting up Verlet run ...
1670 Unit style : metal
1671 Current step : 1470
1672 Time step : 0.001
1673 Memory usage per processor = 5.70803 Mbytes
1674 Step Temp PotEng c_pe Press v_press
1675 1470 1800 -2078.4295 -2078.4295 10925.032 -10925.032
1676 1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
1677 Loop time of 0.0162506 on 2 procs for 10 steps with 511 atoms
1679 98.4% CPU use with 2 MPI tasks x no OpenMP threads
1680 Setting up cg style minimization ...
1681 Unit style : metal
1682 Memory usage per processor = 6.83303 Mbytes
1683 Step Temp PotEng c_pe Press v_press
1684 1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
1685 1498 1754.7094 -2213.313 -2213.313 8666.5397 -8666.5397
1686 Loop time of 0.0234995 on 2 procs for 18 steps with 511 atoms
1688 102.1% CPU use with 2 MPI tasks x no OpenMP threads
1689 Setting up Verlet run ...
1690 Unit style : metal
1691 Current step : 1480
1692 Time step : 0.001
1693 Memory usage per processor = 5.70803 Mbytes
1694 Step Temp PotEng c_pe Press v_press
1695 1480 1800 -2075.7674 -2075.7674 11593.763 -11593.763
1696 1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
1697 Loop time of 0.0161455 on 2 procs for 10 steps with 511 atoms
1699 102.2% CPU use with 2 MPI tasks x no OpenMP threads
1700 Setting up cg style minimization ...
1701 Unit style : metal
1702 Memory usage per processor = 6.83303 Mbytes
1703 Step Temp PotEng c_pe Press v_press
1704 1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
1705 1507 1871.4508 -2213.3053 -2213.3053 9468.6298 -9468.6298
1706 Loop time of 0.022603 on 2 procs for 17 steps with 511 atoms
1708 97.3% CPU use with 2 MPI tasks x no OpenMP threads
1709 Setting up Verlet run ...
1710 Unit style : metal
1711 Current step : 1490
1712 Time step : 0.001
1713 Memory usage per processor = 5.70803 Mbytes
1714 Step Temp PotEng c_pe Press v_press
1715 1490 1800 -2080.8167 -2080.8167 10835.638 -10835.638
1716 1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1717 Loop time of 0.0158989 on 2 procs for 10 steps with 511 atoms
1719 97.5% CPU use with 2 MPI tasks x no OpenMP threads
1720 Setting up cg style minimization ...
1721 Unit style : metal
1722 Memory usage per processor = 6.83303 Mbytes
1723 Step Temp PotEng c_pe Press v_press
1724 1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1725 1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229
1726 Loop time of 0.0240165 on 2 procs for 18 steps with 511 atoms
1728 99.9% CPU use with 2 MPI tasks x no OpenMP threads
1729 Setting up Verlet run ...
1730 Unit style : metal
1731 Current step : 1400
1732 Time step : 0.001
1733 Memory usage per processor = 5.70803 Mbytes
1734 Step Temp PotEng c_pe Press v_press
1735 1400 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1736 1410 1788.609 -2080.8753 -2080.8753 10356.489 -10356.489
1737 1420 1745.5362 -2078.4312 -2078.4312 11286.316 -11286.316
1738 1430 1820.5148 -2083.7446 -2083.7446 11050.321 -11050.321
1739 1440 1827.1698 -2084.5747 -2084.5747 10984.256 -10984.256
1740 1450 1785.1864 -2082.2263 -2082.2263 12099.848 -12099.848
1741 1460 1815.2364 -2084.6366 -2084.6366 12305.499 -12305.499
1742 1470 1839.1465 -2086.6818 -2086.6818 12401.244 -12401.244
1743 1480 1794.6833 -2084.2631 -2084.2631 12419.134 -12419.134
1744 1490 1783.9308 -2084.0686 -2084.0686 12377.703 -12377.703
1745 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1746 Loop time of 0.167988 on 2 procs for 100 steps with 511 atoms
1748 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1749 Setting up cg style minimization ...
1750 Unit style : metal
1751 Memory usage per processor = 6.83303 Mbytes
1752 Step Temp PotEng c_pe Press v_press
1753 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1754 1518 1821.132 -2213.3143 -2213.3143 9124.8241 -9124.8241
1755 Loop time of 0.024142 on 2 procs for 18 steps with 511 atoms
1757 99.4% CPU use with 2 MPI tasks x no OpenMP threads
1758 Setting up Verlet run ...
1759 Unit style : metal
1760 Current step : 1500
1761 Time step : 0.001
1762 Memory usage per processor = 5.70803 Mbytes
1763 Step Temp PotEng c_pe Press v_press
1764 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1765 1510 1743.6416 -2082.4889 -2082.4889 11311.659 -11311.659
1766 1520 1672.3003 -2078.2393 -2078.2393 11202.349 -11202.349
1767 1530 1769.2218 -2084.9812 -2084.9812 10855.771 -10855.771
1768 1540 1784.78 -2086.3266 -2086.3266 11650.177 -11650.177
1769 1550 1703.3857 -2081.23 -2081.23 12601.92 -12601.92
1770 1560 1815.9369 -2088.8672 -2088.8672 11234.109 -11234.109
1771 1570 1806.8434 -2088.4955 -2088.4955 10007.662 -10007.662
1772 1580 1660.5136 -2079.043 -2079.043 10940.08 -10940.08
1773 1590 1751.6723 -2085.1527 -2085.1527 11107.182 -11107.182
1774 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1775 Loop time of 0.162614 on 2 procs for 100 steps with 511 atoms
1777 99.6% CPU use with 2 MPI tasks x no OpenMP threads
1778 Setting up cg style minimization ...
1779 Unit style : metal
1780 Memory usage per processor = 6.83303 Mbytes
1781 Step Temp PotEng c_pe Press v_press
1782 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1783 1618 1788.286 -2213.3102 -2213.3102 8893.1734 -8893.1734
1784 Loop time of 0.023011 on 2 procs for 18 steps with 511 atoms
1786 99.9% CPU use with 2 MPI tasks x no OpenMP threads
1787 Setting up Verlet run ...
1788 Unit style : metal
1789 Current step : 1600
1790 Time step : 0.001
1791 Memory usage per processor = 5.70803 Mbytes
1792 Step Temp PotEng c_pe Press v_press
1793 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1794 1610 1720.969 -2083.1272 -2083.1272 12093.777 -12093.777
1795 1620 1756.873 -2085.3941 -2085.3941 12266.174 -12266.174
1796 1630 1812.7845 -2088.9138 -2088.9138 12163.756 -12163.756
1797 1640 1721.0423 -2082.6487 -2082.6487 12585.907 -12585.907
1798 1650 1746.1231 -2084.0047 -2084.0047 11575.476 -11575.476
1799 1660 1766.0693 -2084.8867 -2084.8867 9811.3621 -9811.3621
1800 1670 1709.7766 -2080.6266 -2080.6266 9850.6585 -9850.6585
1801 1680 1682.4128 -2078.1023 -2078.1023 10662.786 -10662.786
1802 1690 1769.9959 -2082.9231 -2082.9231 11573.098 -11573.098
1803 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1804 Loop time of 0.163044 on 2 procs for 100 steps with 511 atoms
1806 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1807 Setting up cg style minimization ...
1808 Unit style : metal
1809 Memory usage per processor = 6.83303 Mbytes
1810 Step Temp PotEng c_pe Press v_press
1811 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1812 1717 1804.1876 -2213.3109 -2213.3109 9007.418 -9007.418
1813 Loop time of 0.0227906 on 2 procs for 17 steps with 511 atoms
1815 100.9% CPU use with 2 MPI tasks x no OpenMP threads
1816 Setting up Verlet run ...
1817 Unit style : metal
1818 Current step : 1700
1819 Time step : 0.001
1820 Memory usage per processor = 5.70803 Mbytes
1821 Step Temp PotEng c_pe Press v_press
1822 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1823 1710 1843.0895 -2085.3283 -2085.3283 13413.242 -13413.242
1824 1720 1911.3609 -2088.5597 -2088.5597 13951.881 -13951.881
1825 1730 1907.8278 -2087.1661 -2087.1661 13533.28 -13533.28
1826 1740 1906.0935 -2086.0714 -2086.0714 13307.372 -13307.372
1827 1750 1830.4219 -2080.2708 -2080.2708 13296.417 -13296.417
1828 1760 1793.1256 -2077.1138 -2077.1138 12112.038 -12112.038
1829 1770 1747.3503 -2073.4207 -2073.4207 11140.744 -11140.744
1830 1780 1761.2833 -2073.6493 -2073.6493 10208.171 -10208.171
1831 1790 1813.5162 -2076.3801 -2076.3801 11469.244 -11469.244
1832 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1833 Loop time of 0.169886 on 2 procs for 100 steps with 511 atoms
1835 100.1% CPU use with 2 MPI tasks x no OpenMP threads
1836 Setting up cg style minimization ...
1837 Unit style : metal
1838 Memory usage per processor = 6.83303 Mbytes
1839 Step Temp PotEng c_pe Press v_press
1840 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1841 1818 1845.1849 -2213.2978 -2213.2978 9271.5867 -9271.5867
1842 Loop time of 0.0237851 on 2 procs for 18 steps with 511 atoms
1844 96.7% CPU use with 2 MPI tasks x no OpenMP threads
1845 Setting up Verlet run ...
1846 Unit style : metal
1847 Current step : 1800
1848 Time step : 0.001
1849 Memory usage per processor = 5.70803 Mbytes
1850 Step Temp PotEng c_pe Press v_press
1851 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1852 1810 1886.6907 -2079.9369 -2079.9369 12294.454 -12294.454
1853 1820 1873.0996 -2078.5833 -2078.5833 13192.424 -13192.424
1854 1830 1898.7407 -2079.9622 -2079.9622 13025.069 -13025.069
1855 1840 1858.9188 -2077.1537 -2077.1537 13025.504 -13025.504
1856 1850 1857.2846 -2076.9634 -2076.9634 13294.853 -13294.853
1857 1860 1887.5125 -2078.966 -2078.966 12695.184 -12695.184
1858 1870 1848.7983 -2076.5185 -2076.5185 11740.561 -11740.561
1859 1880 1818.7496 -2074.7059 -2074.7059 11420.341 -11420.341
1860 1890 1840.3332 -2076.3282 -2076.3282 11569.486 -11569.486
1861 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1862 Loop time of 0.168239 on 2 procs for 100 steps with 511 atoms
1864 99.0% CPU use with 2 MPI tasks x no OpenMP threads
1865 Setting up cg style minimization ...
1866 Unit style : metal
1867 Memory usage per processor = 6.83303 Mbytes
1868 Step Temp PotEng c_pe Press v_press
1869 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1870 1919 1857.2869 -2213.3042 -2213.3042 9380.353 -9380.353
1871 Loop time of 0.0252481 on 2 procs for 19 steps with 511 atoms
1873 101.0% CPU use with 2 MPI tasks x no OpenMP threads
1874 Setting up Verlet run ...
1875 Unit style : metal
1876 Current step : 1900
1877 Time step : 0.001
1878 Memory usage per processor = 5.70803 Mbytes
1879 Step Temp PotEng c_pe Press v_press
1880 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1881 1910 1828.8421 -2076.1287 -2076.1287 12918.851 -12918.851
1882 1920 1830.3567 -2076.5813 -2076.5813 12334.784 -12334.784
1883 1930 1827.8133 -2076.8046 -2076.8046 10672.569 -10672.569
1884 1940 1808.7154 -2075.9565 -2075.9565 10913.531 -10913.531
1885 1950 1827.8471 -2077.6624 -2077.6624 12188.951 -12188.951
1886 1960 1802.1588 -2076.4404 -2076.4404 13173.806 -13173.806
1887 1970 1801.2458 -2076.8624 -2076.8624 13512.763 -13512.763
1888 1980 1862.3042 -2081.4078 -2081.4078 13053.204 -13053.204
1889 1990 1889.9726 -2083.8641 -2083.8641 12502.607 -12502.607
1890 2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
1891 Loop time of 0.162238 on 2 procs for 100 steps with 511 atoms
1893 99.8% CPU use with 2 MPI tasks x no OpenMP threads
1894 Setting up cg style minimization ...
1895 Unit style : metal
1896 Memory usage per processor = 6.83303 Mbytes
1897 Step Temp PotEng c_pe Press v_press
1898 2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
1899 2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293
1900 Loop time of 0.0230834 on 2 procs for 17 steps with 511 atoms
1902 101.8% CPU use with 2 MPI tasks x no OpenMP threads
1903 Setting up Verlet run ...
1904 Unit style : metal
1905 Current step : 2000
1906 Time step : 0.001
1907 Memory usage per processor = 5.70803 Mbytes
1908 Step Temp PotEng c_pe Press v_press
1909 2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
1910 Setting up Verlet run ...
1911 Unit style : metal
1912 Current step : 2000
1913 Time step : 0.001
1914 Memory usage per processor = 5.70803 Mbytes
1915 Step Temp PotEng c_pe Press v_press
1916 2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
1917 2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
1918 Loop time of 0.016295 on 2 procs for 10 steps with 511 atoms
1920 101.2% CPU use with 2 MPI tasks x no OpenMP threads
1921 Setting up cg style minimization ...
1922 Unit style : metal
1923 Memory usage per processor = 6.83303 Mbytes
1924 Step Temp PotEng c_pe Press v_press
1925 2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
1926 2027 1722.5252 -2213.3096 -2213.3096 8447.7008 -8447.7008
1927 Loop time of 0.0218215 on 2 procs for 17 steps with 511 atoms
1929 100.8% CPU use with 2 MPI tasks x no OpenMP threads
1930 Setting up Verlet run ...
1931 Unit style : metal
1932 Current step : 2010
1933 Time step : 0.001
1934 Memory usage per processor = 5.70803 Mbytes
1935 Step Temp PotEng c_pe Press v_press
1936 2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811
1937 2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
1938 Loop time of 0.016143 on 2 procs for 10 steps with 511 atoms
1940 102.2% CPU use with 2 MPI tasks x no OpenMP threads
1941 Setting up cg style minimization ...
1942 Unit style : metal
1943 Memory usage per processor = 6.83303 Mbytes
1944 Step Temp PotEng c_pe Press v_press
1945 2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
1946 2037 1778.6897 -2213.3137 -2213.3137 8832.7031 -8832.7031
1947 Loop time of 0.0232656 on 2 procs for 17 steps with 511 atoms
1949 101.0% CPU use with 2 MPI tasks x no OpenMP threads
1950 Setting up Verlet run ...
1951 Unit style : metal
1952 Current step : 2020
1953 Time step : 0.001
1954 Memory usage per processor = 5.70803 Mbytes
1955 Step Temp PotEng c_pe Press v_press
1956 2020 1800 -2078.0533 -2078.0533 13376.458 -13376.458
1957 2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
1958 Loop time of 0.015857 on 2 procs for 10 steps with 511 atoms
1960 104.0% CPU use with 2 MPI tasks x no OpenMP threads
1961 Setting up cg style minimization ...
1962 Unit style : metal
1963 Memory usage per processor = 6.83303 Mbytes
1964 Step Temp PotEng c_pe Press v_press
1965 2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
1966 2047 1926.9867 -2213.316 -2213.316 9846.0854 -9846.0854
1967 Loop time of 0.0220056 on 2 procs for 17 steps with 511 atoms
1969 100.0% CPU use with 2 MPI tasks x no OpenMP threads
1970 Setting up Verlet run ...
1971 Unit style : metal
1972 Current step : 2030
1973 Time step : 0.001
1974 Memory usage per processor = 5.70803 Mbytes
1975 Step Temp PotEng c_pe Press v_press
1976 2030 1800 -2087.3007 -2087.3007 12423.268 -12423.268
1977 2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
1978 Loop time of 0.0155137 on 2 procs for 10 steps with 511 atoms
1980 99.9% CPU use with 2 MPI tasks x no OpenMP threads
1981 Setting up cg style minimization ...
1982 Unit style : metal
1983 Memory usage per processor = 6.83303 Mbytes
1984 Step Temp PotEng c_pe Press v_press
1985 2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
1986 2058 1827.5207 -2213.3206 -2213.3206 9164.0533 -9164.0533
1987 Loop time of 0.0254965 on 2 procs for 18 steps with 511 atoms
1989 96.1% CPU use with 2 MPI tasks x no OpenMP threads
1990 Setting up Verlet run ...
1991 Unit style : metal
1992 Current step : 2040
1993 Time step : 0.001
1994 Memory usage per processor = 5.70803 Mbytes
1995 Step Temp PotEng c_pe Press v_press
1996 2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507
1997 2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
1998 Loop time of 0.0156324 on 2 procs for 10 steps with 511 atoms
2000 105.5% CPU use with 2 MPI tasks x no OpenMP threads
2001 Setting up cg style minimization ...
2002 Unit style : metal
2003 Memory usage per processor = 6.83303 Mbytes
2004 Step Temp PotEng c_pe Press v_press
2005 2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
2006 2067 1770.7505 -2213.3117 -2213.3117 8775.654 -8775.654
2007 Loop time of 0.0232944 on 2 procs for 17 steps with 511 atoms
2009 100.9% CPU use with 2 MPI tasks x no OpenMP threads
2010 Setting up Verlet run ...
2011 Unit style : metal
2012 Current step : 2050
2013 Time step : 0.001
2014 Memory usage per processor = 5.70803 Mbytes
2015 Step Temp PotEng c_pe Press v_press
2016 2050 1800 -2089.1561 -2089.1561 12900.668 -12900.668
2017 2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
2018 Loop time of 0.0155129 on 2 procs for 10 steps with 511 atoms
2020 93.5% CPU use with 2 MPI tasks x no OpenMP threads
2021 Setting up cg style minimization ...
2022 Unit style : metal
2023 Memory usage per processor = 6.83303 Mbytes
2024 Step Temp PotEng c_pe Press v_press
2025 2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
2026 2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919
2027 Loop time of 0.0245136 on 2 procs for 18 steps with 511 atoms
2029 97.9% CPU use with 2 MPI tasks x no OpenMP threads
2030 Setting up Verlet run ...
2031 Unit style : metal
2032 Current step : 2060
2033 Time step : 0.001
2034 Memory usage per processor = 5.70803 Mbytes
2035 Step Temp PotEng c_pe Press v_press
2036 2060 1800 -2087.0165 -2087.0165 12391.791 -12391.791
2037 2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
2038 Loop time of 0.015521 on 2 procs for 10 steps with 511 atoms
2040 99.8% CPU use with 2 MPI tasks x no OpenMP threads
2041 Setting up cg style minimization ...
2042 Unit style : metal
2043 Memory usage per processor = 6.83303 Mbytes
2044 Step Temp PotEng c_pe Press v_press
2045 2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
2046 2087 1899.0534 -2213.3144 -2213.3144 9653.3508 -9653.3508
2047 Loop time of 0.021435 on 2 procs for 17 steps with 511 atoms
2049 102.6% CPU use with 2 MPI tasks x no OpenMP threads
2050 Setting up Verlet run ...
2051 Unit style : metal
2052 Current step : 2070
2053 Time step : 0.001
2054 Memory usage per processor = 5.70803 Mbytes
2055 Step Temp PotEng c_pe Press v_press
2056 2070 1800 -2094.7284 -2094.7284 11831.505 -11831.505
2057 2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
2058 Loop time of 0.0157094 on 2 procs for 10 steps with 511 atoms
2060 101.8% CPU use with 2 MPI tasks x no OpenMP threads
2061 Setting up cg style minimization ...
2062 Unit style : metal
2063 Memory usage per processor = 6.83303 Mbytes
2064 Step Temp PotEng c_pe Press v_press
2065 2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
2066 2097 1724.0162 -2213.3144 -2213.3144 8450.47 -8450.47
2067 Loop time of 0.022583 on 2 procs for 17 steps with 511 atoms
2069 101.8% CPU use with 2 MPI tasks x no OpenMP threads
2070 Setting up Verlet run ...
2071 Unit style : metal
2072 Current step : 2080
2073 Time step : 0.001
2074 Memory usage per processor = 5.70803 Mbytes
2075 Step Temp PotEng c_pe Press v_press
2076 2080 1800 -2090.9029 -2090.9029 12618.621 -12618.621
2077 2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
2078 Loop time of 0.016016 on 2 procs for 10 steps with 511 atoms
2080 99.9% CPU use with 2 MPI tasks x no OpenMP threads
2081 Setting up cg style minimization ...
2082 Unit style : metal
2083 Memory usage per processor = 6.83303 Mbytes
2084 Step Temp PotEng c_pe Press v_press
2085 2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
2086 2107 1706.4586 -2213.3141 -2213.3141 8335.8386 -8335.8386
2087 Loop time of 0.0218036 on 2 procs for 17 steps with 511 atoms
2089 96.3% CPU use with 2 MPI tasks x no OpenMP threads
2090 Setting up Verlet run ...
2091 Unit style : metal
2092 Current step : 2090
2093 Time step : 0.001
2094 Memory usage per processor = 5.70803 Mbytes
2095 Step Temp PotEng c_pe Press v_press
2096 2090 1800 -2085.8758 -2085.8758 11483.06 -11483.06
2097 2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2098 Loop time of 0.0163834 on 2 procs for 10 steps with 511 atoms
2100 97.6% CPU use with 2 MPI tasks x no OpenMP threads
2101 Setting up cg style minimization ...
2102 Unit style : metal
2103 Memory usage per processor = 6.83303 Mbytes
2104 Step Temp PotEng c_pe Press v_press
2105 2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2106 2117 1809.3191 -2213.308 -2213.308 9036.331 -9036.331
2107 Loop time of 0.0217481 on 2 procs for 17 steps with 511 atoms
2109 96.5% CPU use with 2 MPI tasks x no OpenMP threads
2110 Setting up Verlet run ...
2111 Unit style : metal
2112 Current step : 2000
2113 Time step : 0.001
2114 Memory usage per processor = 5.70803 Mbytes
2115 Step Temp PotEng c_pe Press v_press
2116 2000 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2117 2010 1760.5449 -2085.5241 -2085.5241 11754.382 -11754.382
2118 2020 1666.5436 -2080.2506 -2080.2506 11515.615 -11515.615
2119 2030 1663.0576 -2080.6821 -2080.6821 10824.548 -10824.548
2120 2040 1732.8042 -2085.708 -2085.708 10630.198 -10630.198
2121 2050 1826.1433 -2092.1627 -2092.1627 11816.663 -11816.663
2122 2060 1767.5947 -2088.5402 -2088.5402 13783.354 -13783.354
2123 2070 1724.17 -2085.8014 -2085.8014 14035.624 -14035.624
2124 2080 1867.9046 -2095.3388 -2095.3388 12327.805 -12327.805
2125 2090 1804.5384 -2091.2394 -2091.2394 11625.544 -11625.544
2126 2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2127 Loop time of 0.164719 on 2 procs for 100 steps with 511 atoms
2129 99.5% CPU use with 2 MPI tasks x no OpenMP threads
2130 Setting up cg style minimization ...
2131 Unit style : metal
2132 Memory usage per processor = 6.83303 Mbytes
2133 Step Temp PotEng c_pe Press v_press
2134 2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2135 2117 1671.9424 -2213.3073 -2213.3073 8096.5834 -8096.5834
2136 Loop time of 0.0228951 on 2 procs for 17 steps with 511 atoms
2138 98.3% CPU use with 2 MPI tasks x no OpenMP threads
2139 Setting up Verlet run ...
2140 Unit style : metal
2141 Current step : 2100
2142 Time step : 0.001
2143 Memory usage per processor = 5.70803 Mbytes
2144 Step Temp PotEng c_pe Press v_press
2145 2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2147 PRD done
2148 Loop time of 7.42887 on 2 procs for 17 steps with 511 atoms
2150 101.9% CPU use with 2 MPI tasks x no OpenMP threads
2152 PRD stats:
2153 Dephase time (%) = 1.12797 (15.1836)
2154 Dynamics time (%) = 3.30556 (44.4962)
2155 Quench time (%) = 2.05453 (27.656)
2156 Comm time (%) = 0.490573 (6.60361)
2157 Output time (%) = 0 (0)
2158 Other time (%) = 0.998478 (13.4405)
2160 MPI task timing breakdown:
2161 Section | min time | avg time | max time |%varavg| %total
2162 ---------------------------------------------------------------
2163 Pair | 5.8405 | 5.9632 | 6.0858 | 5.0 | 80.27
2164 Neigh | 0.089076 | 0.090338 | 0.0916 | 0.4 | 1.22
2165 Comm | 0.20576 | 0.33086 | 0.45596 | 21.7 | 4.45
2166 Output | 0.017923 | 0.018048 | 0.018173 | 0.1 | 0.24
2167 Modify | 0.027124 | 0.027993 | 0.028862 | 0.5 | 0.38
2168 Other | | 0.9985 | | | 13.44
2170 Nlocal: 255.5 ave 259 max 252 min
2171 Histogram: 1 0 0 0 0 0 0 0 0 1
2172 Nghost: 741.5 ave 745 max 738 min
2173 Histogram: 1 0 0 0 0 0 0 0 0 1
2174 Neighs: 0 ave 0 max 0 min
2175 Histogram: 2 0 0 0 0 0 0 0 0 0
2176 FullNghs: 6727 ave 6823 max 6631 min
2177 Histogram: 1 0 0 0 0 0 0 0 0 1
2179 Total # of neighbors = 13454
2180 Ave neighs/atom = 26.3288
2181 Neighbor list builds = 99
2182 Dangerous builds = 0
2183 Total wall time: 0:00:07