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LAMMPS (5 Oct 2016)
Processor partition = 2
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
Created 512 atoms
512 atoms in group Si
1 atoms in group del
Deleted 1 atoms, new total = 511
Reading potential file Si.sw with DATE: 2007-06-11
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Memory usage per processor = 2.39832 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09928 -2131.1531 0 -2092.2521 12113.964
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
40 724.76581 -2137.281 0 -2089.5025 5999.4372
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
60 960.70653 -2150.7394 0 -2087.407 5687.324
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
Loop time of 0.257173 on 1 procs for 100 steps with 511 atoms
Performance: 33.596 ns/day, 0.714 hours/ns, 388.843 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.2532 | 0.2532 | 0.2532 | 0.0 | 98.45
Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.62
Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.24
Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03
Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.55
Other | | 0.0002913 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0
WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216)
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 5.96082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
Loop time of 0.0325201 on 1 procs for 14 steps with 511 atoms
98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
Loop time of 0.0271358 on 1 procs for 10 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
120 1452.5637 -2211.3968 -2211.3968 9956.837 -9956.837
125 1452.5637 -2211.6352 -2211.6352 9948.3649 -9948.3649
Loop time of 0.034853 on 1 procs for 15 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2126.4895 -2126.4895 19422.258 -19422.258
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
Loop time of 0.027576 on 1 procs for 10 steps with 511 atoms
101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
130 1711.9489 -2211.3166 -2211.3166 11727.334 -11727.334
135 1711.9489 -2211.6287 -2211.6287 11727.24 -11727.24
Loop time of 0.0356629 on 1 procs for 15 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2118.2925 -2118.2925 19844.978 -19844.978
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
Loop time of 0.0287042 on 1 procs for 10 steps with 511 atoms
97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
140 1815.5485 -2211.3653 -2211.3653 12454.016 -12454.016
145 1815.5485 -2211.6325 -2211.6325 12436.483 -12436.483
Loop time of 0.0351331 on 1 procs for 15 steps with 511 atoms
102.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2117.2184 -2117.2184 19060.532 -19060.532
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
Loop time of 0.028826 on 1 procs for 10 steps with 511 atoms
97.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
150 1741.161 -2211.3384 -2211.3384 11946.356 -11946.356
155 1741.161 -2211.6305 -2211.6305 11931.998 -11931.998
Loop time of 0.0350609 on 1 procs for 15 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
Loop time of 0.02914 on 1 procs for 10 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
160 1778.7851 -2211.1639 -2211.1639 11356.356 -11356.356
167 1778.7851 -2211.7673 -2211.7673 10695.55 -10695.55
Loop time of 0.0398231 on 1 procs for 17 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
Loop time of 0.028785 on 1 procs for 10 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
160 1745.8362 -2211.3267 -2211.3267 12000.744 -12000.744
165 1745.8362 -2211.6275 -2211.6275 11954.413 -11954.413
Loop time of 0.0345349 on 1 procs for 15 steps with 511 atoms
101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2106.377 -2106.377 19446.685 -19446.685
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
Loop time of 0.0287251 on 1 procs for 10 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
170 1797.8926 -2211.3148 -2211.3148 12374.702 -12374.702
175 1797.8926 -2211.6258 -2211.6258 12316.757 -12316.757
Loop time of 0.0348899 on 1 procs for 15 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
Loop time of 0.028769 on 1 procs for 10 steps with 511 atoms
97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
180 1779.4237 -2212.8268 -2212.8268 8991.5497 -8991.5497
186 1779.4237 -2213.288 -2213.288 8839.9612 -8839.9612
Loop time of 0.0369999 on 1 procs for 16 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353
Loop time of 0.028625 on 1 procs for 10 steps with 511 atoms
97.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353
180 1825.6056 -2211.4336 -2211.4336 10868.159 -10868.159
190 1825.6056 -2213.0286 -2213.0286 9175.051 -9175.051
194 1825.6056 -2213.3066 -2213.3066 9157.975 -9157.975
Loop time of 0.0537059 on 1 procs for 24 steps with 511 atoms
98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
Loop time of 0.0286901 on 1 procs for 10 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
180 1726.024 -2212.1779 -2212.1779 8746.1283 -8746.1283
187 1726.024 -2213.3034 -2213.3034 8466.592 -8466.592
Loop time of 0.0381069 on 1 procs for 17 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
Loop time of 0.0290329 on 1 procs for 10 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
180 1783.7103 -2211.2859 -2211.2859 12246.858 -12246.858
185 1783.7103 -2211.6258 -2211.6258 12222.36 -12222.36
Loop time of 0.035166 on 1 procs for 15 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
Loop time of 0.0291839 on 1 procs for 10 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
190 1803.1076 -2212.1498 -2212.1498 9305.4908 -9305.4908
197 1803.1076 -2213.2979 -2213.2979 9000.2238 -9000.2238
Loop time of 0.0393729 on 1 procs for 17 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
Loop time of 0.0290098 on 1 procs for 10 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
190 1833.3788 -2211.2378 -2211.2378 12579.47 -12579.47
196 1833.3788 -2211.6362 -2211.6362 12560.464 -12560.464
Loop time of 0.0356281 on 1 procs for 16 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2103.3293 -2103.3293 17571.168 -17571.168
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
Loop time of 0.0292492 on 1 procs for 10 steps with 511 atoms
99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
200 1759.5465 -2211.241 -2211.241 12048.423 -12048.423
206 1759.5465 -2211.6368 -2211.6368 12059.931 -12059.931
Loop time of 0.0360069 on 1 procs for 16 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2099.509 -2099.509 17069.768 -17069.768
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
Loop time of 0.029669 on 1 procs for 10 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
218 1778.9865 -2211.6397 -2211.6397 12208.569 -12208.569
Loop time of 0.04019 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
110 1805.1812 -2097.6134 -2097.6134 15701.93 -15701.93
120 1720.585 -2090.9412 -2090.9412 14027.547 -14027.547
130 1595.2461 -2081.5746 -2081.5746 12554.65 -12554.65
140 1587.3253 -2079.8181 -2079.8181 11589.749 -11589.749
150 1628.7863 -2081.097 -2081.097 11367.337 -11367.337
160 1663.0533 -2081.7432 -2081.7432 12591.484 -12591.484
170 1753.2722 -2085.9672 -2085.9672 13984.029 -13984.029
180 1872.8115 -2092.0978 -2092.0978 14406.259 -14406.259
190 1839.5274 -2088.2827 -2088.2827 15688.422 -15688.422
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
Loop time of 0.301103 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
222 1811.0276 -2213.3026 -2213.3026 9058.9837 -9058.9837
Loop time of 0.051234 on 1 procs for 22 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
200 1811.0276 -2083.942 -2083.942 15349.505 -15349.505
210 1948.8997 -2091.6981 -2091.6981 15355.745 -15355.745
220 1908.21 -2087.8365 -2087.8365 14410.217 -14410.217
230 1800.7963 -2079.8053 -2079.8053 12782.649 -12782.649
240 1795.3904 -2078.5778 -2078.5778 10858.211 -10858.211
250 1714.9836 -2072.4012 -2072.4012 10615.701 -10615.701
260 1621.4208 -2065.3117 -2065.3117 9790.3528 -9790.3528
270 1737.5555 -2071.8856 -2071.8856 9946.5489 -9946.5489
280 1907.5962 -2081.8615 -2081.8615 12017.786 -12017.786
290 1865.2516 -2077.9155 -2077.9155 14698.942 -14698.942
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
Loop time of 0.304415 on 1 procs for 100 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
317 1918.5042 -2213.2989 -2213.2989 9792.8227 -9792.8227
Loop time of 0.0390389 on 1 procs for 17 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
300 1918.5042 -2076.3958 -2076.3958 15066.689 -15066.689
310 2159.8316 -2091.5 -2091.5 14882.274 -14882.274
320 1929.7822 -2075.9532 -2075.9532 15757.217 -15757.217
330 1883.6544 -2072.8139 -2072.8139 13227.85 -13227.85
340 1929.0044 -2075.8536 -2075.8536 10161.1 -10161.1
350 1646.6451 -2057.356 -2057.356 9867.9277 -9867.9277
360 1619.7509 -2055.5626 -2055.5626 9788.498 -9788.498
370 1907.5048 -2074.3539 -2074.3539 9826.4163 -9826.4163
380 1883.4238 -2072.6091 -2072.6091 12697.866 -12697.866
390 1992.8117 -2079.8259 -2079.8259 15986.471 -15986.471
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
Loop time of 0.305666 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
416 2264.0992 -2213.3016 -2213.3016 12167.77 -12167.77
Loop time of 0.0393279 on 1 procs for 16 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
Loop time of 0.0298791 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
426 1879.1926 -2213.2906 -2213.2906 9527.4124 -9527.4124
Loop time of 0.037704 on 1 procs for 16 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.6556 -2087.6556 14537.39 -14537.39
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
Loop time of 0.029912 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
437 1821.2212 -2213.3054 -2213.3054 9123.2394 -9123.2394
Loop time of 0.041213 on 1 procs for 17 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2089.646 -2089.646 14468.079 -14468.079
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
Loop time of 0.0296931 on 1 procs for 10 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
447 1791.9108 -2213.3062 -2213.3062 8922.7641 -8922.7641
Loop time of 0.0413449 on 1 procs for 17 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2089.706 -2089.706 14050.588 -14050.588
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
Loop time of 0.0299199 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
457 1807.8578 -2213.2978 -2213.2978 9031.3421 -9031.3421
Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms
101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2090.8261 -2090.8261 12999.34 -12999.34
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
Loop time of 0.0296381 on 1 procs for 10 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
467 1839.9584 -2213.3021 -2213.3021 9251.0363 -9251.0363
Loop time of 0.0382771 on 1 procs for 17 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2094.0909 -2094.0909 13264.374 -13264.374
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
Loop time of 0.0300879 on 1 procs for 10 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
477 1733.4664 -2213.3009 -2213.3009 8522.6774 -8522.6774
Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms
98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.315 -2090.315 13719.371 -13719.371
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms
97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
488 1771.399 -2213.3103 -2213.3103 8783.9497 -8783.9497
Loop time of 0.0413339 on 1 procs for 18 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2089.0246 -2089.0246 13276.916 -13276.916
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
Loop time of 0.0302031 on 1 procs for 10 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
498 1798.784 -2213.3021 -2213.3021 8968.5301 -8968.5301
Loop time of 0.0403142 on 1 procs for 18 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2089.5446 -2089.5446 13732.757 -13732.757
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
Loop time of 0.0302448 on 1 procs for 10 steps with 511 atoms
102.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
507 1712.0746 -2213.3053 -2213.3053 8376.0454 -8376.0454
Loop time of 0.0399039 on 1 procs for 17 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2084.2927 -2084.2927 15120.779 -15120.779
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
Loop time of 0.029748 on 1 procs for 10 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
520 1816.2553 -2213.3106 -2213.3106 9090.5812 -9090.5812
Loop time of 0.0470421 on 1 procs for 20 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
410 1871.2003 -2090.0973 -2090.0973 15313.904 -15313.904
420 1842.1889 -2088.8455 -2088.8455 14403.126 -14403.126
430 1773.8276 -2085.0354 -2085.0354 13759.122 -13759.122
440 1720.8183 -2082.1761 -2082.1761 12221.302 -12221.302
450 1742.8829 -2084.1773 -2084.1773 11761.212 -11761.212
460 1743.6057 -2084.6912 -2084.6912 12479.248 -12479.248
470 1761.0245 -2086.2489 -2086.2489 12232.376 -12232.376
480 1725.413 -2084.2382 -2084.2382 12726.621 -12726.621
490 1758.2673 -2086.6737 -2086.6737 12984.146 -12984.146
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
Loop time of 0.300859 on 1 procs for 100 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
517 1788.9464 -2213.3114 -2213.3114 8897.6842 -8897.6842
Loop time of 0.0410898 on 1 procs for 17 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
510 1786.8941 -2088.9709 -2088.9709 14696.031 -14696.031
520 1807.3884 -2090.5213 -2090.5213 14732.077 -14732.077
530 1755.7924 -2087.295 -2087.295 14737.726 -14737.726
540 1780.9811 -2089.1158 -2089.1158 14243.615 -14243.615
550 1755.8326 -2087.5643 -2087.5643 13963.668 -13963.668
560 1761.0652 -2087.9798 -2087.9798 13366.594 -13366.594
570 1721.6288 -2085.3849 -2085.3849 12350.56 -12350.56
580 1690.3688 -2083.2326 -2083.2326 11641.517 -11641.517
590 1718.0728 -2084.8435 -2084.8435 12667.905 -12667.905
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
Loop time of 0.302394 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
617 1737.8996 -2213.3014 -2213.3014 8554.0583 -8554.0583
Loop time of 0.0421128 on 1 procs for 17 steps with 511 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
Loop time of 0.0293601 on 1 procs for 10 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
626 1895.6408 -2213.2882 -2213.2882 9633.1394 -9633.1394
Loop time of 0.0384111 on 1 procs for 16 steps with 511 atoms
101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2091.7496 -2091.7496 11701.562 -11701.562
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
Loop time of 0.0297949 on 1 procs for 10 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
637 1730.1286 -2213.3035 -2213.3035 8496.2859 -8496.2859
Loop time of 0.0399041 on 1 procs for 17 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2086.8047 -2086.8047 12300.466 -12300.466
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
Loop time of 0.029741 on 1 procs for 10 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
647 1760.6259 -2213.3035 -2213.3035 8709.1112 -8709.1112
Loop time of 0.041271 on 1 procs for 17 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2083.819 -2083.819 12519.502 -12519.502
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
Loop time of 0.029587 on 1 procs for 10 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
657 1757.9717 -2213.3073 -2213.3073 8689.2913 -8689.2913
Loop time of 0.0388591 on 1 procs for 17 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2080.6139 -2080.6139 14051.829 -14051.829
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
Loop time of 0.029449 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
667 1831.014 -2213.3005 -2213.3005 9192.04 -9192.04
Loop time of 0.0410659 on 1 procs for 17 steps with 511 atoms
97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2082.2042 -2082.2042 13048.054 -13048.054
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
Loop time of 0.0297179 on 1 procs for 10 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
677 1813.0539 -2213.3055 -2213.3055 9063.6417 -9063.6417
Loop time of 0.0398941 on 1 procs for 17 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.6065 -2082.6065 13225.824 -13225.824
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
Loop time of 0.0301201 on 1 procs for 10 steps with 511 atoms
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
688 1783.5872 -2213.316 -2213.316 8866.3251 -8866.3251
Loop time of 0.0422771 on 1 procs for 18 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2081.0535 -2081.0535 12847.03 -12847.03
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
Loop time of 0.02947 on 1 procs for 10 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
697 1897.4595 -2213.3059 -2213.3059 9646.6024 -9646.6024
Loop time of 0.0411711 on 1 procs for 17 steps with 511 atoms
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2087.0143 -2087.0143 11920.411 -11920.411
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
Loop time of 0.028893 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
707 1769.5241 -2213.3043 -2213.3043 8766.1765 -8766.1765
Loop time of 0.040462 on 1 procs for 17 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5899 -2084.5899 11941.903 -11941.903
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
Loop time of 0.0294058 on 1 procs for 10 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
717 1847.7854 -2213.3051 -2213.3051 9303.9885 -9303.9885
Loop time of 0.039695 on 1 procs for 17 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
610 1812.2741 -2084.5608 -2084.5608 12252.684 -12252.684
620 1758.3884 -2080.6311 -2080.6311 12039.108 -12039.108
630 1755.2299 -2080.0053 -2080.0053 11598.607 -11598.607
640 1765.2516 -2080.1789 -2080.1789 11747.755 -11747.755
650 1816.1917 -2083.0026 -2083.0026 11886.566 -11886.566
660 1843.6209 -2084.2719 -2084.2719 11882.182 -11882.182
670 1796.5838 -2080.6738 -2080.6738 12082.033 -12082.033
680 1802.5045 -2080.5754 -2080.5754 12736.594 -12736.594
690 1879.1445 -2085.1463 -2085.1463 12347.845 -12347.845
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
Loop time of 0.303722 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
718 1865.0813 -2213.3077 -2213.3077 9430.6819 -9430.6819
Loop time of 0.041122 on 1 procs for 18 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
710 1746.7024 -2075.67 -2075.67 11647.91 -11647.91
720 1756.1934 -2075.9262 -2075.9262 11578.066 -11578.066
730 1862.2645 -2082.494 -2082.494 11015.739 -11015.739
740 1806.6881 -2078.4265 -2078.4265 11733.584 -11733.584
750 1777.3748 -2076.1199 -2076.1199 12310.65 -12310.65
760 1870.6113 -2081.8751 -2081.8751 12840.645 -12840.645
770 1867.6447 -2081.3388 -2081.3388 13187.058 -13187.058
780 1795.0649 -2076.2856 -2076.2856 13638.518 -13638.518
790 1891.8284 -2082.4326 -2082.4326 12808.462 -12808.462
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
Loop time of 0.30094 on 1 procs for 100 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
818 1897.2827 -2213.297 -2213.297 9651.0649 -9651.0649
Loop time of 0.0421381 on 1 procs for 18 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
810 1729.326 -2071.5195 -2071.5195 13393.634 -13393.634
820 1813.4237 -2076.9853 -2076.9853 11953.951 -11953.951
830 1875.0337 -2080.9677 -2080.9677 11272.706 -11272.706
840 1736.0131 -2071.7682 -2071.7682 12450.58 -12450.58
850 1784.2241 -2074.8742 -2074.8742 12829.268 -12829.268
860 1965.1768 -2086.7376 -2086.7376 13017.244 -13017.244
870 1901.6887 -2082.6448 -2082.6448 13807.772 -13807.772
880 1866.2551 -2080.5669 -2080.5669 13416.972 -13416.972
890 1909.9952 -2083.8418 -2083.8418 12892.845 -12892.845
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
Loop time of 0.302552 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
919 1822.2029 -2213.32 -2213.32 9131.5061 -9131.5061
Loop time of 0.0424781 on 1 procs for 19 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
Loop time of 0.0294399 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
929 1772.748 -2213.3114 -2213.3114 8793.4942 -8793.4942
Loop time of 0.042279 on 1 procs for 19 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.3319 -2077.3319 12580.896 -12580.896
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
Loop time of 0.029325 on 1 procs for 10 steps with 511 atoms
102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
938 1805.0157 -2213.3113 -2213.3113 9012.306 -9012.306
Loop time of 0.0410039 on 1 procs for 18 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2078.2255 -2078.2255 11094.162 -11094.162
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
Loop time of 0.0298789 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
948 1772.1605 -2213.3101 -2213.3101 8785.7518 -8785.7518
Loop time of 0.0416451 on 1 procs for 18 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2076.9556 -2076.9556 11155.892 -11155.892
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
Loop time of 0.0290401 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
957 1842.5814 -2213.2962 -2213.2962 9270.2964 -9270.2964
Loop time of 0.038914 on 1 procs for 17 steps with 511 atoms
97.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2080.3657 -2080.3657 10788.677 -10788.677
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
Loop time of 0.0296879 on 1 procs for 10 steps with 511 atoms
97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
967 1796.1824 -2213.3042 -2213.3042 8955.7541 -8955.7541
Loop time of 0.0386741 on 1 procs for 17 steps with 511 atoms
98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2080.7622 -2080.7622 9990.9745 -9990.9745
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
Loop time of 0.0299981 on 1 procs for 10 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
977 1819.4907 -2213.2981 -2213.2981 9114.7967 -9114.7967
Loop time of 0.040236 on 1 procs for 17 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7237 -2082.7237 11977.685 -11977.685
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
986 1785.5428 -2213.2961 -2213.2961 8879.8561 -8879.8561
Loop time of 0.0372791 on 1 procs for 16 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2082.4706 -2082.4706 12611.644 -12611.644
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
Loop time of 0.030386 on 1 procs for 10 steps with 511 atoms
98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
997 1819.0324 -2213.309 -2213.309 9112.4367 -9112.4367
Loop time of 0.04126 on 1 procs for 17 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.4673 -2084.4673 11701.64 -11701.64
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
Loop time of 0.0305262 on 1 procs for 10 steps with 511 atoms
101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
1007 1701.0139 -2213.3037 -2213.3037 8301.941 -8301.941
Loop time of 0.041491 on 1 procs for 17 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2078.6305 -2078.6305 12506.854 -12506.854
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
Loop time of 0.0303659 on 1 procs for 10 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
1017 1824.0892 -2213.3045 -2213.3045 9146.942 -9146.942
Loop time of 0.0425858 on 1 procs for 17 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
910 1781.0713 -2078.7994 -2078.7994 12047.18 -12047.18
920 1774.1506 -2079.0265 -2079.0265 12955.945 -12955.945
930 1848.0502 -2084.5872 -2084.5872 13538.781 -13538.781
940 1839.8684 -2084.7828 -2084.7828 13878.986 -13878.986
950 1847.5537 -2086.0836 -2086.0836 13806.422 -13806.422
960 1844.3655 -2086.7162 -2086.7162 12485.325 -12485.325
970 1812.1245 -2085.4726 -2085.4726 12220.486 -12220.486
980 1709.8985 -2079.5366 -2079.5366 11496.849 -11496.849
990 1715.088 -2080.5525 -2080.5525 9807.913 -9807.913
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
Loop time of 0.302577 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
1018 1684.0255 -2213.3111 -2213.3111 8182.1627 -8182.1627
Loop time of 0.04161 on 1 procs for 18 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1684.0255 -2084.4584 -2084.4584 12235.294 -12235.294
1010 1680.0344 -2084.5343 -2084.5343 12143.701 -12143.701
1020 1802.72 -2092.8495 -2092.8495 11714.536 -11714.536
1030 1768.0874 -2090.7548 -2090.7548 12873.013 -12873.013
1040 1707.328 -2086.8703 -2086.8703 13269.119 -13269.119
1050 1825.4763 -2094.7251 -2094.7251 11624.069 -11624.069
1060 1720.4018 -2087.8301 -2087.8301 11193.849 -11193.849
1070 1594.2056 -2079.4408 -2079.4408 11963.707 -11963.707
1080 1706.4296 -2086.5772 -2086.5772 11086.892 -11086.892
1090 1767.9513 -2090.2106 -2090.2106 11055.627 -11055.627
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
Loop time of 0.2997 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
1117 1725.2524 -2213.3077 -2213.3077 8462.7455 -8462.7455
Loop time of 0.038861 on 1 procs for 17 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms
102.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
1128 1848.2001 -2213.2923 -2213.2923 9308.335 -9308.335
Loop time of 0.0439322 on 1 procs for 18 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
Loop time of 0.030364 on 1 procs for 10 steps with 511 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
1140 1837.1776 -2213.3087 -2213.3087 9230.4213 -9230.4213
Loop time of 0.048768 on 1 procs for 20 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
Loop time of 0.029825 on 1 procs for 10 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
1139 1871.5243 -2213.3022 -2213.3022 9469.6525 -9469.6525
Loop time of 0.044785 on 1 procs for 19 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2084.3033 -2084.3033 11410.697 -11410.697
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
Loop time of 0.0298491 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
1149 1670.0776 -2213.3113 -2213.3113 8083.319 -8083.319
Loop time of 0.045336 on 1 procs for 19 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
Loop time of 0.0300241 on 1 procs for 10 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
1161 1839.5902 -2213.3074 -2213.3074 9245.9257 -9245.9257
Loop time of 0.0521629 on 1 procs for 21 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
Loop time of 0.0303848 on 1 procs for 10 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
1159 1838.835 -2213.3128 -2213.3128 9249.134 -9249.134
Loop time of 0.0427761 on 1 procs for 19 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2077.1999 -2077.1999 12556.186 -12556.186
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
Loop time of 0.0304019 on 1 procs for 10 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
1168 1815.0281 -2213.3027 -2213.3027 9078.7622 -9078.7622
Loop time of 0.0418019 on 1 procs for 18 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2077.5728 -2077.5728 11937.243 -11937.243
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
Loop time of 0.030252 on 1 procs for 10 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
1179 1825.5163 -2213.3131 -2213.3131 9155.1217 -9155.1217
Loop time of 0.044193 on 1 procs for 19 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2078.601 -2078.601 12009.162 -12009.162
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
Loop time of 0.0304389 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
1190 1794.9988 -2213.3191 -2213.3191 8948.9049 -8948.9049
Loop time of 0.04634 on 1 procs for 20 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2077.5596 -2077.5596 12447.239 -12447.239
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
Loop time of 0.0303929 on 1 procs for 10 steps with 511 atoms
98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
1199 1760.1715 -2213.2943 -2213.2943 8705.3761 -8705.3761
Loop time of 0.0444489 on 1 procs for 19 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2074.1225 -2074.1225 12619.832 -12619.832
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
Loop time of 0.030432 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
1209 1791.4815 -2213.3003 -2213.3003 8917.7888 -8917.7888
Loop time of 0.044323 on 1 procs for 19 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2072.5841 -2072.5841 13820.844 -13820.844
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
1220 1870.5367 -2213.3221 -2213.3221 9463.9045 -9463.9045
Loop time of 0.0458481 on 1 procs for 20 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
1110 1970.2717 -2081.3541 -2081.3541 12605.451 -12605.451
1120 1848.7059 -2072.0567 -2072.0567 12970.442 -12970.442
1130 1825.5106 -2069.2509 -2069.2509 11983.431 -11983.431
1140 1895.3021 -2072.4386 -2072.4386 11157.907 -11157.907
1150 1883.5541 -2070.2096 -2070.2096 12895.856 -12895.856
1160 1897.8297 -2069.7348 -2069.7348 13629.862 -13629.862
1170 1987.24 -2074.2953 -2074.2953 13338.579 -13338.579
1180 1999.6357 -2073.9906 -2073.9906 12953.395 -12953.395
1190 1890.4013 -2065.9616 -2065.9616 13599.62 -13599.62
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
Loop time of 0.307351 on 1 procs for 100 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
1218 2023.418 -2213.318 -2213.318 10511.139 -10511.139
Loop time of 0.0431991 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
1210 1957.5898 -2069.4676 -2069.4676 12752.888 -12752.888
1220 1904.1362 -2065.8666 -2065.8666 13511.809 -13511.809
1230 1995.9823 -2072.0201 -2072.0201 13393.895 -13393.895
1240 2062.0538 -2076.7694 -2076.7694 13578.394 -13578.394
1250 1903.4815 -2066.9882 -2066.9882 14045.916 -14045.916
1260 1899.4368 -2067.5039 -2067.5039 13437.939 -13437.939
1270 2033.2476 -2077.2699 -2077.2699 12435.143 -12435.143
1280 1912.4125 -2070.4167 -2070.4167 11954.838 -11954.838
1290 1761.8051 -2061.4798 -2061.4798 11356.25 -11356.25
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
Loop time of 0.306629 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
1317 1863.5534 -2213.291 -2213.291 9414.8403 -9414.8403
Loop time of 0.042836 on 1 procs for 17 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
1310 1894.8434 -2071.7561 -2071.7561 12083.044 -12083.044
1320 1904.0577 -2072.9696 -2072.9696 12643.417 -12643.417
1330 2029.655 -2081.8796 -2081.8796 13095.963 -13095.963
1340 2011.4937 -2081.4103 -2081.4103 14519.319 -14519.319
1350 1945.5896 -2077.878 -2077.878 14663.997 -14663.997
1360 1903.0206 -2075.871 -2075.871 13779.332 -13779.332
1370 1893.0753 -2076.0254 -2076.0254 13165.451 -13165.451
1380 1836.204 -2073.0577 -2073.0577 12427.779 -12427.779
1390 1844.6441 -2074.3719 -2074.3719 11455.239 -11455.239
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
Loop time of 0.308686 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
1417 1822.2313 -2213.2961 -2213.2961 9133.2352 -9133.2352
Loop time of 0.0422349 on 1 procs for 17 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
Loop time of 0.0301969 on 1 procs for 10 steps with 511 atoms
102.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
1428 1762.1632 -2213.3001 -2213.3001 8716.8827 -8716.8827
Loop time of 0.0428581 on 1 procs for 18 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2071.7938 -2071.7938 11363.993 -11363.993
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
Loop time of 0.030427 on 1 procs for 10 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
1438 1873.1867 -2213.3114 -2213.3114 9482.001 -9482.001
Loop time of 0.0419869 on 1 procs for 18 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2077.2807 -2077.2807 10625.274 -10625.274
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
Loop time of 0.0304189 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
1448 1697.5219 -2213.3091 -2213.3091 8275.8681 -8275.8681
Loop time of 0.042244 on 1 procs for 18 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2071.1073 -2071.1073 11401.358 -11401.358
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
Loop time of 0.0300629 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
1458 1870.6935 -2213.3032 -2213.3032 9460.5475 -9460.5475
Loop time of 0.044224 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2076.3431 -2076.3431 10327.604 -10327.604
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
Loop time of 0.030277 on 1 procs for 10 steps with 511 atoms
102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
1467 1782.9043 -2213.2936 -2213.2936 8856.3017 -8856.3017
Loop time of 0.0427282 on 1 procs for 17 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.7639 -2075.7639 10693.663 -10693.663
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
Loop time of 0.0300722 on 1 procs for 10 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
1477 1814.9044 -2213.2941 -2213.2941 9076.4752 -9076.4752
Loop time of 0.0397339 on 1 procs for 17 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.288 -2077.288 10523.213 -10523.213
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
Loop time of 0.0294139 on 1 procs for 10 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
1488 1790.862 -2213.2995 -2213.2995 8916.3549 -8916.3549
Loop time of 0.0424871 on 1 procs for 18 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2077.2292 -2077.2292 10410.067 -10410.067
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
Loop time of 0.029901 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
1497 1768.9527 -2213.2882 -2213.2882 8760.4899 -8760.4899
Loop time of 0.039849 on 1 procs for 17 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7061 -2075.7061 10016.249 -10016.249
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
Loop time of 0.02985 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
1508 1799.9425 -2213.2975 -2213.2975 8977.917 -8977.917
Loop time of 0.042284 on 1 procs for 18 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2076.2276 -2076.2276 10865.94 -10865.94
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
Loop time of 0.029757 on 1 procs for 10 steps with 511 atoms
97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
1519 1791.6213 -2213.3201 -2213.3201 8920.7371 -8920.7371
Loop time of 0.043921 on 1 procs for 19 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
1410 1811.5823 -2078.0353 -2078.0353 10532.177 -10532.177
1420 1838.4123 -2080.3555 -2080.3555 10448.876 -10448.876
1430 1797.52 -2078.2448 -2078.2448 11181.989 -11181.989
1440 1781.3455 -2077.7559 -2077.7559 11522.011 -11522.011
1450 1808.2777 -2080.1112 -2080.1112 11204.593 -11204.593
1460 1761.7903 -2077.6022 -2077.6022 11463.428 -11463.428
1470 1815.4596 -2081.6829 -2081.6829 12353.897 -12353.897
1480 1868.3072 -2085.7439 -2085.7439 12965.243 -12965.243
1490 1882.7399 -2087.3797 -2087.3797 13478.137 -13478.137
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
Loop time of 0.303313 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
1517 1871.8977 -2213.3078 -2213.3078 9472.0743 -9472.0743
Loop time of 0.038305 on 1 procs for 17 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
1510 1867.0437 -2088.0357 -2088.0357 12575.976 -12575.976
1520 1768.1607 -2082.4473 -2082.4473 11818.001 -11818.001
1530 1720.316 -2080.129 -2080.129 10321.015 -10321.015
1540 1721.2333 -2080.9134 -2080.9134 9310.135 -9310.135
1550 1659.0411 -2077.3745 -2077.3745 9390.1404 -9390.1404
1560 1692.8308 -2079.9946 -2079.9946 9781.2659 -9781.2659
1570 1800.973 -2087.4002 -2087.4002 11239.876 -11239.876
1580 1801.7223 -2087.7142 -2087.7142 12441.211 -12441.211
1590 1747.2988 -2084.3611 -2084.3611 12603.02 -12603.02
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
Loop time of 0.304592 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
1617 1836.4674 -2213.3086 -2213.3086 9225.7575 -9225.7575
Loop time of 0.042346 on 1 procs for 17 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
1610 1825.7177 -2089.9894 -2089.9894 11341.452 -11341.452
1620 1756.5032 -2085.6872 -2085.6872 11860.176 -11860.176
1630 1778.8423 -2087.3937 -2087.3937 12128.533 -12128.533
1640 1754.7686 -2086.0132 -2086.0132 11676.347 -11676.347
1650 1653.6953 -2079.475 -2079.475 11895.644 -11895.644
1660 1715.1316 -2083.5078 -2083.5078 12103.327 -12103.327
1670 1801.5301 -2089.07 -2089.07 11538.565 -11538.565
1680 1761.3304 -2086.248 -2086.248 10880.336 -10880.336
1690 1689.572 -2081.2751 -2081.2751 11592.278 -11592.278
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
Loop time of 0.30213 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
1718 1769.1659 -2213.2989 -2213.2989 8761.7142 -8761.7142
Loop time of 0.0427301 on 1 procs for 18 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
1710 1790.3119 -2087.035 -2087.035 11557.749 -11557.749
1720 1679.4889 -2079.119 -2079.119 12584.938 -12584.938
1730 1791.3184 -2085.7007 -2085.7007 12379.084 -12379.084
1740 1853.1335 -2088.7695 -2088.7695 12217.064 -12217.064
1750 1796.6388 -2083.9624 -2083.9624 11759.149 -11759.149
1760 1855.8422 -2086.7109 -2086.7109 12275.67 -12275.67
1770 1868.315 -2086.3054 -2086.3054 12331.432 -12331.432
1780 1767.4706 -2078.4676 -2078.4676 12276.772 -12276.772
1790 1765.868 -2077.1675 -2077.1675 11512.287 -11512.287
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
Loop time of 0.303599 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
1819 1803.381 -2213.3199 -2213.3199 8998.5984 -8998.5984
Loop time of 0.0427442 on 1 procs for 19 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
1810 1776.0862 -2075.3718 -2075.3718 11980.278 -11980.278
1820 1791.2868 -2075.2258 -2075.2258 12018.946 -12018.946
1830 1904.8204 -2081.6467 -2081.6467 13053.869 -13053.869
1840 1935.5627 -2082.8175 -2082.8175 14057.411 -14057.411
1850 1873.6878 -2078.1615 -2078.1615 13426.734 -13426.734
1860 1896.7764 -2079.315 -2079.315 13407.258 -13407.258
1870 1898.0472 -2079.1981 -2079.1981 13300.289 -13300.289
1880 1805.1991 -2073.0038 -2073.0038 12579.868 -12579.868
1890 1829.9331 -2074.6069 -2074.6069 11685.855 -11685.855
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
Loop time of 0.30328 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
1920 1872.1318 -2213.3072 -2213.3072 9472.1565 -9472.1565
Loop time of 0.0449181 on 1 procs for 20 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1872.1318 -2077.6965 -2077.6965 12376.094 -12376.094
1910 1870.595 -2077.7037 -2077.7037 12790.018 -12790.018
1920 1820.78 -2074.6052 -2074.6052 13182.275 -13182.275
1930 1834.7542 -2075.7299 -2075.7299 13253.653 -13253.653
1940 1866.8675 -2078.091 -2078.091 13983.49 -13983.49
1950 1812.2071 -2074.7736 -2074.7736 14636.814 -14636.814
1960 1840.8195 -2076.9583 -2076.9583 13962.668 -13962.668
1970 1868.2848 -2079.1171 -2079.1171 13238.401 -13238.401
1980 1826.9862 -2076.7829 -2076.7829 13657.369 -13657.369
1990 1902.6219 -2082.2103 -2082.2103 14063.782 -14063.782
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
Loop time of 0.304998 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
2018 1966.4041 -2213.3071 -2213.3071 10119.291 -10119.291
Loop time of 0.0424519 on 1 procs for 18 steps with 511 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
Loop time of 0.029676 on 1 procs for 10 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
2033 1746.9752 -2213.2919 -2213.2919 8605.2531 -8605.2531
Loop time of 0.054208 on 1 procs for 23 steps with 511 atoms
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2080.1126 -2080.1126 13306.91 -13306.91
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
Loop time of 0.029942 on 1 procs for 10 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
2037 1788.0843 -2213.3097 -2213.3097 8895.8223 -8895.8223
Loop time of 0.0402799 on 1 procs for 17 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2079.8523 -2079.8523 12999.96 -12999.96
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
Loop time of 0.0304358 on 1 procs for 10 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
2047 1766.8371 -2213.3131 -2213.3131 8748.0798 -8748.0798
Loop time of 0.0398581 on 1 procs for 17 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2078.1414 -2078.1414 13030.445 -13030.445
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
Loop time of 0.0308568 on 1 procs for 10 steps with 511 atoms
97.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
2058 1731.2732 -2213.3122 -2213.3122 8516.5899 -8516.5899
Loop time of 0.0415149 on 1 procs for 18 steps with 511 atoms
98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
Loop time of 0.0303671 on 1 procs for 10 steps with 511 atoms
95.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
2070 1882.6931 -2213.3038 -2213.3038 9546.2812 -9546.2812
Loop time of 0.0454619 on 1 procs for 20 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
Loop time of 0.0301619 on 1 procs for 10 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
2068 1873.0586 -2213.3105 -2213.3105 9479.1571 -9479.1571
Loop time of 0.042208 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2079.2452 -2079.2452 12692.43 -12692.43
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
Loop time of 0.029737 on 1 procs for 10 steps with 511 atoms
97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
2078 1839.3366 -2213.3091 -2213.3091 9244.5653 -9244.5653
Loop time of 0.0422058 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2082.2941 -2082.2941 13230.343 -13230.343
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
Loop time of 0.030041 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
2087 1812.0102 -2213.3012 -2213.3012 9057.8505 -9057.8505
Loop time of 0.040554 on 1 procs for 17 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2083.5507 -2083.5507 12525.655 -12525.655
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
Loop time of 0.0302081 on 1 procs for 10 steps with 511 atoms
102.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
2097 1786.8296 -2213.3074 -2213.3074 8885.1611 -8885.1611
Loop time of 0.040024 on 1 procs for 17 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
Loop time of 0.029815 on 1 procs for 10 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
2110 1814.9037 -2213.2954 -2213.2954 9079.141 -9079.141
Loop time of 0.047776 on 1 procs for 20 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
Loop time of 0.0293188 on 1 procs for 10 steps with 511 atoms
102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
2108 1807.3685 -2213.3124 -2213.3124 9031.6368 -9031.6368
Loop time of 0.0431552 on 1 procs for 18 steps with 511 atoms
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2084.0342 -2084.0342 12468.417 -12468.417
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
Loop time of 0.0298321 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
2119 1811.2907 -2213.3011 -2213.3011 9054.5635 -9054.5635
Loop time of 0.0457549 on 1 procs for 19 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
2010 1760.2032 -2082.2019 -2082.2019 13656.192 -13656.192
2020 1842.3756 -2087.9814 -2087.9814 14035.241 -14035.241
2030 1863.9496 -2089.8078 -2089.8078 13109.455 -13109.455
2040 1764.9495 -2083.7214 -2083.7214 12112.658 -12112.658
2050 1741.1104 -2082.5421 -2082.5421 11608.551 -11608.551
2060 1746.8855 -2083.2282 -2083.2282 11769.066 -11769.066
2070 1768.312 -2084.8799 -2084.8799 12234.254 -12234.254
2080 1770.4652 -2085.2112 -2085.2112 12487.005 -12487.005
2090 1780.0577 -2085.9973 -2085.9973 11957.188 -11957.188
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
Loop time of 0.30276 on 1 procs for 100 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
2117 1762.0263 -2213.3066 -2213.3066 8720.0208 -8720.0208
Loop time of 0.0403042 on 1 procs for 17 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2082.5424 -2082.5424 12878.335 -12878.335
PRD done
Loop time of 13.6702 on 1 procs for 17 steps with 511 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
Dephase time (%) = 2.34775 (17.1743)
Dynamics time (%) = 6.07127 (44.4125)
Quench time (%) = 4.10874 (30.0562)
Comm time (%) = 0.264461 (1.93458)
Output time (%) = 0 (0)
Other time (%) = 1.19839 (8.76647)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.182 | 12.182 | 12.182 | 0.0 | 89.11
Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 1.43
Comm | 0.038252 | 0.038252 | 0.038252 | 0.0 | 0.28
Output | 0.015841 | 0.015841 | 0.015841 | 0.0 | 0.12
Modify | 0.039491 | 0.039491 | 0.039491 | 0.0 | 0.29
Other | | 1.198 | | | 8.77
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1016 ave 1016 max 1016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13454 ave 13454 max 13454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 98
Dangerous builds = 0
Total wall time: 0:00:13
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