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lammps/examples/prd/screen.5Oct16.prd.g++.8.1
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LAMMPS (5 Oct 2016)
Processor partition = 1
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 2 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 = 2.39553 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 0.140224 on 2 procs for 100 steps with 511 atoms
Performance: 61.615 ns/day, 0.390 hours/ns, 713.142 timesteps/s
99.8% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12625 | 0.13121 | 0.13617 | 1.4 | 93.57
Neigh | 0.00081992 | 0.00083506 | 0.0008502 | 0.1 | 0.60
Comm | 0.0017614 | 0.0067089 | 0.011656 | 6.0 | 4.78
Output | 0.0001514 | 0.00015473 | 0.00015807 | 0.0 | 0.11
Modify | 0.00098729 | 0.001008 | 0.0010288 | 0.1 | 0.72
Other | | 0.000308 | | | 0.22
Nlocal: 255.5 ave 260 max 251 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 742.5 ave 747 max 738 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
FullNghs: 6998 ave 7131 max 6865 min
Histogram: 1 0 0 0 0 0 0 0 0 1
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 = 5.95803 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 0.0180018 on 2 procs for 14 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.70803 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 = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
Loop time of 0.0149345 on 2 procs for 10 steps with 511 atoms
100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
120 1407.2016 -2211.3883 -2211.3883 9671.0828 -9671.0828
125 1407.2016 -2211.6353 -2211.6353 9638.283 -9638.283
Loop time of 0.0186025 on 2 procs for 15 steps with 511 atoms
96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
Loop time of 0.0152161 on 2 procs for 10 steps with 511 atoms
98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
130 1739.8594 -2212.4068 -2212.4068 8627.9775 -8627.9775
137 1739.8594 -2213.296 -2213.296 8562.6334 -8562.6334
Loop time of 0.0216031 on 2 procs for 17 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
Loop time of 0.01507 on 2 procs for 10 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
130 1676.4339 -2211.3222 -2211.3222 11503.079 -11503.079
135 1676.4339 -2211.6285 -2211.6285 11484.34 -11484.34
Loop time of 0.0195661 on 2 procs for 15 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.3214 -2113.3214 20205.812 -20205.812
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
Loop time of 0.0150051 on 2 procs for 10 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
140 1767.1431 -2211.2751 -2211.2751 12109.276 -12109.276
145 1767.1431 -2211.6261 -2211.6261 12101.876 -12101.876
Loop time of 0.0190896 on 2 procs for 15 steps with 511 atoms
96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.2421 -2109.2421 19796.026 -19796.026
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
Loop time of 0.0151706 on 2 procs for 10 steps with 511 atoms
98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
150 1780.3794 -2211.318 -2211.318 12207.989 -12207.989
155 1780.3794 -2211.6309 -2211.6309 12192.911 -12192.911
Loop time of 0.0192345 on 2 procs for 15 steps with 511 atoms
98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2106.1802 -2106.1802 19576.546 -19576.546
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
Loop time of 0.0156021 on 2 procs for 10 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
160 1746.5229 -2211.2683 -2211.2683 11946.852 -11946.852
165 1746.5229 -2211.6271 -2211.6271 11966.501 -11966.501
Loop time of 0.019259 on 2 procs for 15 steps with 511 atoms
98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2101.023 -2101.023 19272.73 -19272.73
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
Loop time of 0.0163164 on 2 procs for 10 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
170 1799.6137 -2211.3073 -2211.3073 12309.831 -12309.831
175 1799.6137 -2211.6296 -2211.6296 12324.169 -12324.169
Loop time of 0.0191171 on 2 procs for 15 steps with 511 atoms
96.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.4291 -2099.4291 19998.167 -19998.167
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
Loop time of 0.0165169 on 2 procs for 10 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
180 1795.6449 -2211.2532 -2211.2532 12284.651 -12284.651
186 1795.6449 -2211.6401 -2211.6401 12295.446 -12295.446
Loop time of 0.0203519 on 2 procs for 16 steps with 511 atoms
98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2097.6594 -2097.6594 19613.751 -19613.751
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
Loop time of 0.016068 on 2 procs for 10 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
190 1804.5796 -2211.1956 -2211.1956 12345.615 -12345.615
196 1804.5796 -2211.6375 -2211.6375 12355.583 -12355.583
Loop time of 0.0203216 on 2 procs for 16 steps with 511 atoms
95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2096.5323 -2096.5323 19049.881 -19049.881
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
Loop time of 0.0160251 on 2 procs for 10 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
200 1813.2897 -2211.1872 -2211.1872 12416.74 -12416.74
205 1813.2897 -2211.6183 -2211.6183 12408.872 -12408.872
Loop time of 0.0186031 on 2 procs for 15 steps with 511 atoms
99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2096.0443 -2096.0443 18753.147 -18753.147
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
Loop time of 0.0162675 on 2 procs for 10 steps with 511 atoms
98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
216 1729.795 -2211.6385 -2211.6385 11843.785 -11843.785
Loop time of 0.019449 on 2 procs for 16 steps with 511 atoms
97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
110 1831.27 -2095.5272 -2095.5272 17676.566 -17676.566
120 1810.4817 -2092.8651 -2092.8651 16360.26 -16360.26
130 1642.2751 -2080.5879 -2080.5879 15745.256 -15745.256
140 1700.98 -2083.2166 -2083.2166 13916.989 -13916.989
150 1777.7546 -2086.8791 -2086.8791 13352.583 -13352.583
160 1718.1749 -2081.5431 -2081.5431 14366.375 -14366.375
170 1767.1296 -2083.3696 -2083.3696 14125.895 -14125.895
180 1883.072 -2089.5629 -2089.5629 14337.497 -14337.497
190 1833.024 -2084.9187 -2084.9187 15182.01 -15182.01
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
Loop time of 0.16324 on 2 procs for 100 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
217 1836.5326 -2213.3066 -2213.3066 9227.8712 -9227.8712
Loop time of 0.0224469 on 2 procs for 17 steps with 511 atoms
102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
210 1909.6039 -2087.6329 -2087.6329 15133.724 -15133.724
220 1825.9505 -2081.1108 -2081.1108 14932.959 -14932.959
230 1810.4665 -2079.2025 -2079.2025 15410.209 -15410.209
240 1871.6829 -2082.3771 -2082.3771 15392.27 -15392.27
250 1791.3773 -2076.2876 -2076.2876 15063.506 -15063.506
260 1784.1987 -2075.0577 -2075.0577 14819.036 -14819.036
270 1943.8082 -2084.8184 -2084.8184 15061.372 -15061.372
280 1897.9349 -2081.151 -2081.151 15152.508 -15152.508
290 1740.1879 -2070.2571 -2070.2571 15387.48 -15387.48
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
Loop time of 0.168437 on 2 procs for 100 steps with 511 atoms
99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
317 1840.8826 -2213.3062 -2213.3062 9257.3838 -9257.3838
Loop time of 0.0243695 on 2 procs for 17 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
310 1960.999 -2083.8351 -2083.8351 13835.648 -13835.648
320 1827.6467 -2074.7191 -2074.7191 14533.243 -14533.243
330 1839.8855 -2075.2936 -2075.2936 14190.05 -14190.05
340 1958.8799 -2082.9805 -2082.9805 15031.903 -15031.903
350 1887.2419 -2078.2548 -2078.2548 15501.348 -15501.348
360 1869.1123 -2077.2136 -2077.2136 15754.073 -15754.073
370 1874.2242 -2077.7919 -2077.7919 15890.497 -15890.497
380 1918.0246 -2081.0374 -2081.0374 15821.278 -15821.278
390 1989.2729 -2086.2936 -2086.2936 16037.305 -16037.305
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
Loop time of 0.166078 on 2 procs for 100 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
417 1909.9347 -2213.3028 -2213.3028 9729.8124 -9729.8124
Loop time of 0.023206 on 2 procs for 17 steps with 511 atoms
103.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
Loop time of 0.0163159 on 2 procs for 10 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
427 1864.7704 -2213.3045 -2213.3045 9422.5848 -9422.5848
Loop time of 0.0227466 on 2 procs for 17 steps with 511 atoms
103.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.0088 -2087.0088 14620.879 -14620.879
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
Loop time of 0.0161581 on 2 procs for 10 steps with 511 atoms
105.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
437 1847.0559 -2213.301 -2213.301 9297.437 -9297.437
Loop time of 0.0225631 on 2 procs for 17 steps with 511 atoms
101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2091.0214 -2091.0214 14185.938 -14185.938
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
Loop time of 0.016171 on 2 procs for 10 steps with 511 atoms
98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
448 1734.6218 -2213.3139 -2213.3139 8528.3177 -8528.3177
Loop time of 0.0230296 on 2 procs for 18 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.5695 -2087.5695 14195.752 -14195.752
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
Loop time of 0.016203 on 2 procs for 10 steps with 511 atoms
98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
458 1762.3737 -2213.3164 -2213.3164 8719.155 -8719.155
Loop time of 0.023499 on 2 procs for 18 steps with 511 atoms
97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2085.8966 -2085.8966 13924.986 -13924.986
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
Loop time of 0.016156 on 2 procs for 10 steps with 511 atoms
102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
468 1826.3133 -2213.3161 -2213.3161 9156.4467 -9156.4467
Loop time of 0.0237422 on 2 procs for 18 steps with 511 atoms
99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2088.4372 -2088.4372 13070.782 -13070.782
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
Loop time of 0.0163156 on 2 procs for 10 steps with 511 atoms
101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
477 1715.5367 -2213.3091 -2213.3091 8397.9452 -8397.9452
Loop time of 0.0227876 on 2 procs for 17 steps with 511 atoms
98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2083.6266 -2083.6266 13397.375 -13397.375
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
Loop time of 0.0159991 on 2 procs for 10 steps with 511 atoms
96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
488 1845.2632 -2213.3158 -2213.3158 9287.188 -9287.188
Loop time of 0.023653 on 2 procs for 18 steps with 511 atoms
103.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2087.3849 -2087.3849 12706.058 -12706.058
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
Loop time of 0.0159111 on 2 procs for 10 steps with 511 atoms
100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
497 1767.5613 -2213.3019 -2213.3019 8752.5633 -8752.5633
Loop time of 0.0230539 on 2 procs for 17 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2086.0057 -2086.0057 12684.693 -12684.693
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
Loop time of 0.015859 on 2 procs for 10 steps with 511 atoms
100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
507 1728.5749 -2213.3014 -2213.3014 8485.7495 -8485.7495
Loop time of 0.0232804 on 2 procs for 17 steps with 511 atoms
98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2081.9885 -2081.9885 13320.411 -13320.411
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
Loop time of 0.0158896 on 2 procs for 10 steps with 511 atoms
100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
517 1891.138 -2213.3005 -2213.3005 9605.3107 -9605.3107
Loop time of 0.0225859 on 2 procs for 17 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
410 1773.0967 -2081.7528 -2081.7528 12268.785 -12268.785
420 1665.0224 -2075.3222 -2075.3222 11812.774 -11812.774
430 1782.442 -2083.6485 -2083.6485 10625.081 -10625.081
440 1757.4851 -2082.5466 -2082.5466 9963.5329 -9963.5329
450 1689.562 -2078.5148 -2078.5148 11062.09 -11062.09
460 1845.6561 -2089.1933 -2089.1933 12574.483 -12574.483
470 1822.0509 -2088.0578 -2088.0578 12830.328 -12830.328
480 1705.1513 -2080.7503 -2080.7503 13567.308 -13567.308
490 1869.8595 -2091.9679 -2091.9679 13839.486 -13839.486
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
Loop time of 0.164507 on 2 procs for 100 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
517 1933.0389 -2213.315 -2213.315 9887.6185 -9887.6185
Loop time of 0.0234082 on 2 procs for 17 steps with 511 atoms
102.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
500 1933.0389 -2088.9106 -2088.9106 15154.438 -15154.438
510 1830.7134 -2082.768 -2082.768 15279.574 -15279.574
520 1864.403 -2085.6688 -2085.6688 13831.378 -13831.378
530 1847.8361 -2085.3472 -2085.3472 12304.827 -12304.827
540 1680.4873 -2075.0597 -2075.0597 12165.862 -12165.862
550 1668.0044 -2074.8249 -2074.8249 11016.786 -11016.786
560 1740.3092 -2080.0486 -2080.0486 10105.198 -10105.198
570 1701.7356 -2077.8553 -2077.8553 11109.954 -11109.954
580 1722.8657 -2079.4914 -2079.4914 12116.463 -12116.463
590 1811.5465 -2085.5005 -2085.5005 13406.884 -13406.884
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
Loop time of 0.161342 on 2 procs for 100 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
617 1880.4257 -2213.3076 -2213.3076 9530.6422 -9530.6422
Loop time of 0.0228729 on 2 procs for 17 steps with 511 atoms
100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
Loop time of 0.0154223 on 2 procs for 10 steps with 511 atoms
100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
627 1779.0739 -2213.3028 -2213.3028 8837.0481 -8837.0481
Loop time of 0.0224001 on 2 procs for 17 steps with 511 atoms
100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2084.642 -2084.642 13710.387 -13710.387
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
Loop time of 0.0155458 on 2 procs for 10 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
637 1873.2685 -2213.298 -2213.298 9482.1704 -9482.1704
Loop time of 0.0221825 on 2 procs for 17 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2089.7057 -2089.7057 13508.544 -13508.544
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
Loop time of 0.0155749 on 2 procs for 10 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
647 1770.5193 -2213.3067 -2213.3067 8776.5917 -8776.5917
Loop time of 0.0237025 on 2 procs for 17 steps with 511 atoms
101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2088.0067 -2088.0067 15012.287 -15012.287
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
Loop time of 0.015646 on 2 procs for 10 steps with 511 atoms
102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
656 1753.1865 -2213.2932 -2213.2932 8655.2954 -8655.2954
Loop time of 0.021533 on 2 procs for 16 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2085.1316 -2085.1316 15741.688 -15741.688
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
Loop time of 0.0158114 on 2 procs for 10 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
666 1851.5744 -2213.2954 -2213.2954 9329.5338 -9329.5338
Loop time of 0.0216684 on 2 procs for 16 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2088.7359 -2088.7359 14773.623 -14773.623
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
Loop time of 0.0161059 on 2 procs for 10 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
677 1808.1123 -2213.308 -2213.308 9036.3682 -9036.3682
Loop time of 0.0236025 on 2 procs for 17 steps with 511 atoms
97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2089.4878 -2089.4878 14974.794 -14974.794
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
Loop time of 0.0160654 on 2 procs for 10 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
687 1863.6138 -2213.3079 -2213.3079 9417.8578 -9417.8578
Loop time of 0.0235889 on 2 procs for 17 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2093.9193 -2093.9193 14479.451 -14479.451
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
Loop time of 0.0161046 on 2 procs for 10 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
696 1788.6782 -2213.2918 -2213.2918 8900.4524 -8900.4524
Loop time of 0.0223596 on 2 procs for 16 steps with 511 atoms
98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2093.4379 -2093.4379 14843.554 -14843.554
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
Loop time of 0.0163729 on 2 procs for 10 steps with 511 atoms
97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
707 1770.1871 -2213.3059 -2213.3059 8771.7717 -8771.7717
Loop time of 0.0236784 on 2 procs for 17 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2091.7205 -2091.7205 14045.437 -14045.437
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
Loop time of 0.0169075 on 2 procs for 10 steps with 511 atoms
100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
717 1767.5706 -2213.3045 -2213.3045 8754.3739 -8754.3739
Loop time of 0.0235596 on 2 procs for 17 steps with 511 atoms
101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
610 1788.1384 -2091.3678 -2091.3678 12906.865 -12906.865
620 1743.9969 -2088.6393 -2088.6393 11596.605 -11596.605
630 1652.6533 -2082.6976 -2082.6976 11092.624 -11092.624
640 1732.9219 -2087.9437 -2087.9437 10507.634 -10507.634
650 1679.3355 -2084.2348 -2084.2348 11280.869 -11280.869
660 1611.7341 -2079.4483 -2079.4483 11881.743 -11881.743
670 1803.1935 -2091.5571 -2091.5571 12630.587 -12630.587
680 1834.674 -2093.021 -2093.021 13500.71 -13500.71
690 1690.9447 -2082.9537 -2082.9537 13775.138 -13775.138
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
Loop time of 0.167828 on 2 procs for 100 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
717 1820.0293 -2213.3066 -2213.3066 9113.8976 -9113.8976
Loop time of 0.021929 on 2 procs for 17 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
710 1841.8131 -2091.5482 -2091.5482 13130.858 -13130.858
720 1725.675 -2083.2407 -2083.2407 13823.221 -13823.221
730 1754.3244 -2084.4385 -2084.4385 13374.878 -13374.878
740 1848.0129 -2089.8537 -2089.8537 12903.231 -12903.231
750 1753.3731 -2082.8613 -2082.8613 13673.663 -13673.663
760 1783.327 -2084.0985 -2084.0985 13369.536 -13369.536
770 1885.1545 -2090.0395 -2090.0395 12836.19 -12836.19
780 1770.3649 -2081.7626 -2081.7626 11757.722 -11757.722
790 1754.3666 -2080.047 -2080.047 11580.453 -11580.453
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
Loop time of 0.164738 on 2 procs for 100 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
817 1771.6498 -2213.2995 -2213.2995 8782.1017 -8782.1017
Loop time of 0.0231171 on 2 procs for 17 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
800 1771.6498 -2082.6513 -2082.6513 12006.899 -12006.899
810 1736.4023 -2079.5663 -2079.5663 12815.123 -12815.123
820 1857.5885 -2086.7635 -2086.7635 12397.382 -12397.382
830 1839.0047 -2084.7587 -2084.7587 13117.804 -13117.804
840 1780.8765 -2080.238 -2080.238 14341.053 -14341.053
850 1858.5996 -2084.6881 -2084.6881 13551.872 -13551.872
860 1926.1114 -2088.5302 -2088.5302 12919.549 -12919.549
870 1790.0978 -2079.0916 -2079.0916 13001.975 -13001.975
880 1759.1888 -2076.6279 -2076.6279 12195.191 -12195.191
890 1832.2093 -2080.9836 -2080.9836 11659.889 -11659.889
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
Loop time of 0.171727 on 2 procs for 100 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
918 1747.1163 -2213.3043 -2213.3043 8613.9502 -8613.9502
Loop time of 0.0237255 on 2 procs for 18 steps with 511 atoms
101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
Loop time of 0.0161626 on 2 procs for 10 steps with 511 atoms
95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
927 1908.7048 -2213.2978 -2213.2978 9725.1916 -9725.1916
Loop time of 0.022961 on 2 procs for 17 steps with 511 atoms
102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2085.301 -2085.301 11534.871 -11534.871
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
Loop time of 0.0163095 on 2 procs for 10 steps with 511 atoms
101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
937 1774.7027 -2213.2973 -2213.2973 8805.4812 -8805.4812
Loop time of 0.022063 on 2 procs for 17 steps with 511 atoms
102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2083.2357 -2083.2357 11271.619 -11271.619
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
Loop time of 0.0157199 on 2 procs for 10 steps with 511 atoms
98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
948 1766.0612 -2213.311 -2213.311 8744.1641 -8744.1641
Loop time of 0.0233965 on 2 procs for 18 steps with 511 atoms
102.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2080.5832 -2080.5832 11650.782 -11650.782
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
Loop time of 0.016058 on 2 procs for 10 steps with 511 atoms
102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
957 1912.5851 -2213.3055 -2213.3055 9749.755 -9749.755
Loop time of 0.0230191 on 2 procs for 17 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2087.6092 -2087.6092 10816.124 -10816.124
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
Loop time of 0.016109 on 2 procs for 10 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
967 1755.8094 -2213.3089 -2213.3089 8675.7388 -8675.7388
Loop time of 0.02212 on 2 procs for 17 steps with 511 atoms
101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2084.33 -2084.33 12135.217 -12135.217
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
Loop time of 0.0160496 on 2 procs for 10 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
978 1782.2936 -2213.3155 -2213.3155 8854.0315 -8854.0315
Loop time of 0.0235994 on 2 procs for 18 steps with 511 atoms
101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7711 -2082.7711 11855.266 -11855.266
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
Loop time of 0.0163536 on 2 procs for 10 steps with 511 atoms
100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
988 1762.4747 -2213.3124 -2213.3124 8720.25 -8720.25
Loop time of 0.0243011 on 2 procs for 18 steps with 511 atoms
100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2079.8722 -2079.8722 11731.862 -11731.862
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
Loop time of 0.016263 on 2 procs for 10 steps with 511 atoms
98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
997 1880.3067 -2213.31 -2213.31 9531.4404 -9531.4404
Loop time of 0.0227261 on 2 procs for 17 steps with 511 atoms
99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.7208 -2084.7208 12125.62 -12125.62
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
Loop time of 0.0159 on 2 procs for 10 steps with 511 atoms
100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
1007 1723.7713 -2213.2996 -2213.2996 8454.1149 -8454.1149
Loop time of 0.0229723 on 2 procs for 17 steps with 511 atoms
102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2079.2551 -2079.2551 12825.997 -12825.997
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
Loop time of 0.0160503 on 2 procs for 10 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
1017 1847.7229 -2213.3063 -2213.3063 9309.0063 -9309.0063
Loop time of 0.0229845 on 2 procs for 17 steps with 511 atoms
97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
910 1905.7366 -2085.281 -2085.281 13167.441 -13167.441
920 1891.4535 -2083.9949 -2083.9949 13589.993 -13589.993
930 1821.6913 -2079.1457 -2079.1457 14290.592 -14290.592
940 1905.7302 -2084.4983 -2084.4983 13067.97 -13067.97
950 1935.0351 -2086.375 -2086.375 12487.45 -12487.45
960 1708.4752 -2071.4825 -2071.4825 12375.449 -12375.449
970 1791.4179 -2076.9711 -2076.9711 10896.223 -10896.223
980 1911.4025 -2084.8937 -2084.8937 11343.506 -11343.506
990 1745.7067 -2074.0508 -2074.0508 12534.315 -12534.315
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
Loop time of 0.160233 on 2 procs for 100 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
1018 1762.9922 -2213.3102 -2213.3102 8725.5481 -8725.5481
Loop time of 0.0248601 on 2 procs for 18 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1762.9922 -2084.4584 -2084.4584 12777.643 -12777.643
1010 1825.1931 -2088.5876 -2088.5876 12619.004 -12619.004
1020 1829.595 -2088.9293 -2088.9293 11998.019 -11998.019
1030 1778.5327 -2085.6552 -2085.6552 11966.215 -11966.215
1040 1737.4837 -2083.0349 -2083.0349 11994.144 -11994.144
1050 1699.3134 -2080.5132 -2080.5132 11690.917 -11690.917
1060 1749.3335 -2083.7105 -2083.7105 10939.727 -10939.727
1070 1677.8755 -2078.7617 -2078.7617 11432.06 -11432.06
1080 1730.3297 -2081.8193 -2081.8193 11654.812 -11654.812
1090 1880.0485 -2091.1202 -2091.1202 12095.103 -12095.103
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
Loop time of 0.162997 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
1117 1844.0832 -2213.3069 -2213.3069 9282.6658 -9282.6658
Loop time of 0.0228956 on 2 procs for 17 steps with 511 atoms
98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
Loop time of 0.0164354 on 2 procs for 10 steps with 511 atoms
97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
1129 1794.3288 -2213.3091 -2213.3091 8940.536 -8940.536
Loop time of 0.0252564 on 2 procs for 19 steps with 511 atoms
99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2076.4679 -2076.4679 13489.461 -13489.461
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
Loop time of 0.0165751 on 2 procs for 10 steps with 511 atoms
102.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
1138 1788.3721 -2213.3054 -2213.3054 8898.3926 -8898.3926
Loop time of 0.0235075 on 2 procs for 18 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.0221 -2075.0221 13089.31 -13089.31
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
Loop time of 0.016431 on 2 procs for 10 steps with 511 atoms
100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
1149 1856.4475 -2213.315 -2213.315 9368.9769 -9368.9769
Loop time of 0.026377 on 2 procs for 19 steps with 511 atoms
100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2077.9978 -2077.9978 11463.864 -11463.864
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
Loop time of 0.016052 on 2 procs for 10 steps with 511 atoms
102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
1158 1855.1642 -2213.2941 -2213.2941 9347.2687 -9347.2687
Loop time of 0.0239896 on 2 procs for 18 steps with 511 atoms
102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
Loop time of 0.0159996 on 2 procs for 10 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
1172 1754.1769 -2213.2904 -2213.2904 8655.0917 -8655.0917
Loop time of 0.029557 on 2 procs for 22 steps with 511 atoms
98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
Loop time of 0.0159409 on 2 procs for 10 steps with 511 atoms
103.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
1168 1753.8414 -2213.3136 -2213.3136 8661.2896 -8661.2896
Loop time of 0.0231894 on 2 procs for 18 steps with 511 atoms
101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2076.9412 -2076.9412 12018.108 -12018.108
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
Loop time of 0.016089 on 2 procs for 10 steps with 511 atoms
99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
1178 1797.7268 -2213.3065 -2213.3065 8964.5013 -8964.5013
Loop time of 0.0234134 on 2 procs for 18 steps with 511 atoms
98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2075.8409 -2075.8409 12211.847 -12211.847
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
Loop time of 0.01633 on 2 procs for 10 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
1188 1910.303 -2213.3042 -2213.3042 9733.1104 -9733.1104
Loop time of 0.0237131 on 2 procs for 18 steps with 511 atoms
99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.144 -2082.144 12771.836 -12771.836
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
Loop time of 0.0164459 on 2 procs for 10 steps with 511 atoms
100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
1198 1807.6278 -2213.3074 -2213.3074 9030.6138 -9030.6138
Loop time of 0.0225091 on 2 procs for 18 steps with 511 atoms
102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2081.7394 -2081.7394 11769.005 -11769.005
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
Loop time of 0.0159824 on 2 procs for 10 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
1208 1807.6912 -2213.3068 -2213.3068 9028.9158 -9028.9158
Loop time of 0.023844 on 2 procs for 18 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2081.3402 -2081.3402 11976.277 -11976.277
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
Loop time of 0.016094 on 2 procs for 10 steps with 511 atoms
99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
1218 1772.405 -2213.3045 -2213.3045 8788.2922 -8788.2922
Loop time of 0.0236485 on 2 procs for 18 steps with 511 atoms
99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
1110 1841.4504 -2082.3004 -2082.3004 11835.557 -11835.557
1120 1807.742 -2079.2374 -2079.2374 12821.498 -12821.498
1130 1790.642 -2077.3454 -2077.3454 13749.128 -13749.128
1140 1900.0418 -2083.8296 -2083.8296 13949.327 -13949.327
1150 1890.2384 -2082.5759 -2082.5759 13709.691 -13709.691
1160 1807.0303 -2076.6399 -2076.6399 12536.323 -12536.323
1170 1798.8502 -2075.71 -2075.71 12400.989 -12400.989
1180 1837.9004 -2077.9128 -2077.9128 12473.398 -12473.398
1190 1840.7383 -2077.7693 -2077.7693 12605.625 -12605.625
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
Loop time of 0.162902 on 2 procs for 100 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
1217 1914.287 -2213.3177 -2213.3177 9761.94 -9761.94
Loop time of 0.0226021 on 2 procs for 17 steps with 511 atoms
101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1914.287 -2074.1482 -2074.1482 11505.917 -11505.917
1210 1826.9103 -2068.2472 -2068.2472 11079.5 -11079.5
1220 1870.997 -2071.0969 -2071.0969 11222.603 -11222.603
1230 1890.9297 -2072.4369 -2072.4369 11466.599 -11466.599
1240 1870.3433 -2071.2176 -2071.2176 11404.919 -11404.919
1250 1910.8982 -2074.1595 -2074.1595 11072.432 -11072.432
1260 1834.3742 -2069.5042 -2069.5042 10584.129 -10584.129
1270 1793.6144 -2067.2562 -2067.2562 12031.506 -12031.506
1280 1901.5756 -2074.8648 -2074.8648 11896.27 -11896.27
1290 1965.3902 -2079.7594 -2079.7594 11425.6 -11425.6
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
Loop time of 0.169423 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
1317 1895.3333 -2213.3039 -2213.3039 9628.1103 -9628.1103
Loop time of 0.0235851 on 2 procs for 17 steps with 511 atoms
101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1895.3333 -2068.9959 -2068.9959 11397.731 -11397.731
1310 2008.3102 -2077.6466 -2077.6466 11821.038 -11821.038
1320 1918.6513 -2073.2415 -2073.2415 10521.308 -10521.308
1330 1810.4244 -2067.6511 -2067.6511 10340.407 -10340.407
1340 1896.3917 -2074.8412 -2074.8412 9010.375 -9010.375
1350 1799.271 -2069.8641 -2069.8641 8936.0179 -8936.0179
1360 1689.595 -2063.7014 -2063.7014 10980.423 -10980.423
1370 1836.3874 -2074.171 -2074.171 11195.4 -11195.4
1380 1845.2701 -2075.395 -2075.395 10331.317 -10331.317
1390 1878.5464 -2078.1238 -2078.1238 11915.087 -11915.087
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
Loop time of 0.167177 on 2 procs for 100 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
1417 2058.1602 -2213.2846 -2213.2846 10753.332 -10753.332
Loop time of 0.0228987 on 2 procs for 17 steps with 511 atoms
100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
Loop time of 0.0160646 on 2 procs for 10 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
1427 1827.9341 -2213.3006 -2213.3006 9169.3452 -9169.3452
Loop time of 0.0236095 on 2 procs for 17 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2076.0048 -2076.0048 10899.863 -10899.863
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
Loop time of 0.0160301 on 2 procs for 10 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
1437 1826.4372 -2213.3007 -2213.3007 9159.7965 -9159.7965
Loop time of 0.0221051 on 2 procs for 17 steps with 511 atoms
99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2078.2126 -2078.2126 11024.259 -11024.259
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
Loop time of 0.0161622 on 2 procs for 10 steps with 511 atoms
102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
1447 1759.3512 -2213.3 -2213.3 8704.4413 -8704.4413
Loop time of 0.0225326 on 2 procs for 17 steps with 511 atoms
102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2075.9084 -2075.9084 12103.324 -12103.324
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
Loop time of 0.0162454 on 2 procs for 10 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
1458 1874.7141 -2213.3151 -2213.3151 9489.1719 -9489.1719
Loop time of 0.0235379 on 2 procs for 18 steps with 511 atoms
95.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2081.2001 -2081.2001 11558.421 -11558.421
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
Loop time of 0.016546 on 2 procs for 10 steps with 511 atoms
93.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
1467 1707.8783 -2213.3064 -2213.3064 8345.7821 -8345.7821
Loop time of 0.0228117 on 2 procs for 17 steps with 511 atoms
98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.4411 -2075.4411 12555.023 -12555.023
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
Loop time of 0.0164845 on 2 procs for 10 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
1477 1804.5585 -2213.3083 -2213.3083 9010.9224 -9010.9224
Loop time of 0.0232245 on 2 procs for 17 steps with 511 atoms
99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2076.001 -2076.001 12917.444 -12917.444
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
Loop time of 0.016185 on 2 procs for 10 steps with 511 atoms
95.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
1488 1769.9141 -2213.3065 -2213.3065 8771.6996 -8771.6996
Loop time of 0.0246665 on 2 procs for 18 steps with 511 atoms
101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2074.2381 -2074.2381 11932.394 -11932.394
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
Loop time of 0.0162176 on 2 procs for 10 steps with 511 atoms
101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
1498 1877.0657 -2213.3155 -2213.3155 9507.9339 -9507.9339
Loop time of 0.0243585 on 2 procs for 18 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2079.5479 -2079.5479 12112.401 -12112.401
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
Loop time of 0.0165451 on 2 procs for 10 steps with 511 atoms
96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
1507 1740.4531 -2213.3013 -2213.3013 8568.745 -8568.745
Loop time of 0.0241785 on 2 procs for 17 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2075.8361 -2075.8361 12552.007 -12552.007
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
Loop time of 0.0167425 on 2 procs for 10 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
1518 1865.5056 -2213.317 -2213.317 9426.9106 -9426.9106
Loop time of 0.0252526 on 2 procs for 18 steps with 511 atoms
101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
1410 1860.7576 -2080.3607 -2080.3607 12871.936 -12871.936
1420 1832.087 -2078.8394 -2078.8394 12751.02 -12751.02
1430 1884.2614 -2082.7284 -2082.7284 12273.634 -12273.634
1440 1885.4169 -2083.361 -2083.361 12252.741 -12252.741
1450 1892.5004 -2084.5295 -2084.5295 13153.785 -13153.785
1460 1817.6516 -2080.4012 -2080.4012 12574.267 -12574.267
1470 1732.8609 -2075.5882 -2075.5882 12036.884 -12036.884
1480 1794.6837 -2080.3923 -2080.3923 11799.95 -11799.95
1490 1798.6926 -2081.3741 -2081.3741 12222.274 -12222.274
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
Loop time of 0.16826 on 2 procs for 100 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
1517 1735.077 -2213.3068 -2213.3068 8531.9697 -8531.9697
Loop time of 0.022454 on 2 procs for 17 steps with 511 atoms
100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
1510 1781.9543 -2081.5528 -2081.5528 11209.46 -11209.46
1520 1811.6404 -2084.0969 -2084.0969 11520.154 -11520.154
1530 1777.1272 -2082.3927 -2082.3927 11899.76 -11899.76
1540 1828.2296 -2086.329 -2086.329 12380.972 -12380.972
1550 1834.4926 -2087.336 -2087.336 13595.858 -13595.858
1560 1820.193 -2087.0253 -2087.0253 13581.578 -13581.578
1570 1829.8364 -2088.3227 -2088.3227 13165.912 -13165.912
1580 1808.763 -2087.6197 -2087.6197 13171.18 -13171.18
1590 1773.8614 -2085.9923 -2085.9923 12595.436 -12595.436
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
Loop time of 0.166124 on 2 procs for 100 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
1618 1771.0175 -2213.3032 -2213.3032 8776.8174 -8776.8174
Loop time of 0.0237586 on 2 procs for 18 steps with 511 atoms
98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
1610 1702.1013 -2082.4611 -2082.4611 11070.701 -11070.701
1620 1592.7725 -2075.6422 -2075.6422 10771.358 -10771.358
1630 1665.4565 -2080.6048 -2080.6048 10807.061 -10807.061
1640 1779.2665 -2088.1265 -2088.1265 12226.866 -12226.866
1650 1773.7316 -2087.7192 -2087.7192 12864.134 -12864.134
1660 1810.932 -2090.1186 -2090.1186 13244.821 -13244.821
1670 1785.2262 -2088.3648 -2088.3648 14001.42 -14001.42
1680 1772.6277 -2087.4539 -2087.4539 13279.288 -13279.288
1690 1835.326 -2091.4833 -2091.4833 11730.777 -11730.777
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
Loop time of 0.162481 on 2 procs for 100 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
1717 1827.5837 -2213.2966 -2213.2966 9165.6418 -9165.6418
Loop time of 0.0225496 on 2 procs for 17 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
1710 1702.0318 -2082.5525 -2082.5525 11915.626 -11915.626
1720 1610.6771 -2076.3337 -2076.3337 12203.515 -12203.515
1730 1745.2594 -2084.7859 -2084.7859 11324.009 -11324.009
1740 1766.7723 -2085.5572 -2085.5572 10887.393 -10887.393
1750 1733.1392 -2082.523 -2082.523 12191.635 -12191.635
1760 1811.122 -2086.6172 -2086.6172 12579.699 -12579.699
1770 1797.8303 -2084.4496 -2084.4496 12993.991 -12993.991
1780 1854.8082 -2086.7481 -2086.7481 13687.174 -13687.174
1790 1906.1518 -2088.5392 -2088.5392 14217.685 -14217.685
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
Loop time of 0.164915 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
1817 1845.0055 -2213.3059 -2213.3059 9289.4874 -9289.4874
Loop time of 0.021944 on 2 procs for 17 steps with 511 atoms
100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
1810 1786.2585 -2077.6923 -2077.6923 13061.826 -13061.826
1820 1857.3756 -2081.0525 -2081.0525 12101.123 -12101.123
1830 1918.6229 -2083.8844 -2083.8844 11998.481 -11998.481
1840 1814.2297 -2076.0614 -2076.0614 12381.261 -12381.261
1850 1797.1443 -2074.1897 -2074.1897 12011.866 -12011.866
1860 1841.4468 -2076.4633 -2076.4633 11779.858 -11779.858
1870 1859.9882 -2077.169 -2077.169 12457.418 -12457.418
1880 1837.3949 -2075.2995 -2075.2995 13130.83 -13130.83
1890 1860.4839 -2076.5602 -2076.5602 12975.533 -12975.533
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
Loop time of 0.163481 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
1918 1842.3036 -2213.3071 -2213.3071 9267.4039 -9267.4039
Loop time of 0.0249171 on 2 procs for 18 steps with 511 atoms
100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1842.3036 -2077.6965 -2077.6965 12171.231 -12171.231
1910 1824.0275 -2076.3941 -2076.3941 12769.871 -12769.871
1920 1863.5312 -2078.97 -2078.97 13477.615 -13477.615
1930 1833.5988 -2077.0209 -2077.0209 13894.285 -13894.285
1940 1866.0103 -2079.2503 -2079.2503 14224.715 -14224.715
1950 1872.5803 -2079.8489 -2079.8489 14336.597 -14336.597
1960 1828.8798 -2077.204 -2077.204 14285.013 -14285.013
1970 1834.4493 -2077.8435 -2077.8435 13605.908 -13605.908
1980 1867.5949 -2080.3378 -2080.3378 13500.908 -13500.908
1990 1900.9708 -2082.9437 -2082.9437 13203.771 -13203.771
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
Loop time of 0.164872 on 2 procs for 100 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
2018 1846.7057 -2213.313 -2213.313 9294.7894 -9294.7894
Loop time of 0.0250945 on 2 procs for 18 steps with 511 atoms
101.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
Loop time of 0.0161104 on 2 procs for 10 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
2027 1796.541 -2213.3095 -2213.3095 8952.928 -8952.928
Loop time of 0.0218184 on 2 procs for 17 steps with 511 atoms
100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2083.2984 -2083.2984 12223.76 -12223.76
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
Loop time of 0.0163221 on 2 procs for 10 steps with 511 atoms
98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
2037 1866.2236 -2213.3167 -2213.3167 9431.6184 -9431.6184
Loop time of 0.0233465 on 2 procs for 17 steps with 511 atoms
102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2088.2088 -2088.2088 12689.064 -12689.064
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
Loop time of 0.015955 on 2 procs for 10 steps with 511 atoms
100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
2047 1840.7744 -2213.3107 -2213.3107 9250.3993 -9250.3993
Loop time of 0.023263 on 2 procs for 17 steps with 511 atoms
101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2091.4781 -2091.4781 11593.31 -11593.31
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
Loop time of 0.0156195 on 2 procs for 10 steps with 511 atoms
102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
2057 1774.5994 -2213.3125 -2213.3125 8801.2805 -8801.2805
Loop time of 0.0224586 on 2 procs for 17 steps with 511 atoms
97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.3837 -2090.3837 12702.145 -12702.145
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
Loop time of 0.015636 on 2 procs for 10 steps with 511 atoms
95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
2067 1754.8258 -2213.3071 -2213.3071 8663.5099 -8663.5099
Loop time of 0.0219738 on 2 procs for 17 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2087.9592 -2087.9592 12684.814 -12684.814
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
Loop time of 0.0157635 on 2 procs for 10 steps with 511 atoms
101.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
2077 1732.9045 -2213.3164 -2213.3164 8516.646 -8516.646
Loop time of 0.0228236 on 2 procs for 17 steps with 511 atoms
100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2084.0166 -2084.0166 13298.153 -13298.153
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
Loop time of 0.0159905 on 2 procs for 10 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
2087 1767.2959 -2213.3142 -2213.3142 8751.697 -8751.697
Loop time of 0.0221524 on 2 procs for 17 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2082.3052 -2082.3052 13026.756 -13026.756
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
Loop time of 0.015908 on 2 procs for 10 steps with 511 atoms
100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
2096 1803.1762 -2213.3045 -2213.3045 8995.7209 -8995.7209
Loop time of 0.0230615 on 2 procs for 16 steps with 511 atoms
97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2082.9567 -2082.9567 12588.61 -12588.61
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
Loop time of 0.0162405 on 2 procs for 10 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
2106 1768.8968 -2213.3018 -2213.3018 8759.485 -8759.485
Loop time of 0.0216439 on 2 procs for 16 steps with 511 atoms
97.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2081.3166 -2081.3166 12797.648 -12797.648
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
Loop time of 0.0162351 on 2 procs for 10 steps with 511 atoms
98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
2117 1798.8501 -2213.3158 -2213.3158 8968.5283 -8968.5283
Loop time of 0.0229766 on 2 procs for 17 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
2010 1843.3065 -2084.9687 -2084.9687 13434.98 -13434.98
2020 1800.2374 -2082.5689 -2082.5689 13977.437 -13977.437
2030 1772.8491 -2081.1983 -2081.1983 13043.955 -13043.955
2040 1826.4833 -2085.1577 -2085.1577 11774.478 -11774.478
2050 1818.3834 -2085.0861 -2085.0861 11725.56 -11725.56
2060 1734.0566 -2079.9784 -2079.9784 12991.636 -12991.636
2070 1838.3814 -2087.2862 -2087.2862 13808.035 -13808.035
2080 1851.9328 -2088.6821 -2088.6821 12455.428 -12455.428
2090 1704.4903 -2079.4816 -2079.4816 12454.382 -12454.382
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
Loop time of 0.161373 on 2 procs for 100 steps with 511 atoms
99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
2116 1757.2871 -2213.3063 -2213.3063 8686.4518 -8686.4518
Loop time of 0.0226495 on 2 procs for 16 steps with 511 atoms
99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2082.5424 -2082.5424 12845.786 -12845.786
PRD done
Loop time of 7.42888 on 2 procs for 16 steps with 511 atoms
101.9% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
Dephase time (%) = 1.15508 (15.5485)
Dynamics time (%) = 3.30214 (44.45)
Quench time (%) = 2.10064 (28.2767)
Comm time (%) = 0.413431 (5.56519)
Output time (%) = 0 (0)
Other time (%) = 0.930046 (12.5193)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.9013 | 6.0327 | 6.1642 | 5.4 | 81.21
Neigh | 0.08381 | 0.084967 | 0.086123 | 0.4 | 1.14
Comm | 0.2012 | 0.33509 | 0.46898 | 23.1 | 4.51
Output | 0.018105 | 0.018258 | 0.018411 | 0.1 | 0.25
Modify | 0.027061 | 0.027802 | 0.028543 | 0.4 | 0.37
Other | | 0.93 | | | 12.52
Nlocal: 255.5 ave 259 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 741.5 ave 745 max 738 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
FullNghs: 6727 ave 6823 max 6631 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 95
Dangerous builds = 0
Total wall time: 0:00:07
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