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lammps/examples/prd/screen.5Oct16.prd.g++.8.0

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LAMMPS (5 Oct 2016)
Processor partition = 0
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 0.140471 on 2 procs for 100 steps with 511 atoms
Performance: 61.507 ns/day, 0.390 hours/ns, 711.891 timesteps/s
99.3% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12779 | 0.13231 | 0.13683 | 1.2 | 94.19
Neigh | 0.00081992 | 0.00083506 | 0.0008502 | 0.1 | 0.59
Comm | 0.0013731 | 0.0058917 | 0.01041 | 5.9 | 4.19
Output | 0.0001235 | 0.00012493 | 0.00012636 | 0.0 | 0.09
Modify | 0.00095987 | 0.00099969 | 0.0010395 | 0.1 | 0.71
Other | | 0.0003067 | | | 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 0.017952 on 2 procs for 14 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 : 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 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
Loop time of 0.0149654 on 2 procs for 10 steps with 511 atoms
100.2% 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
110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
120 1452.8121 -2211.385 -2211.385 9966.2972 -9966.2972
125 1452.8121 -2211.6347 -2211.6347 9949.3951 -9949.3951
Loop time of 0.0200886 on 2 procs for 15 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 -2126.5059 -2126.5059 18830.257 -18830.257
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
Loop time of 0.0151634 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
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
130 1639.7977 -2211.3624 -2211.3624 11262.955 -11262.955
135 1639.7977 -2211.6325 -2211.6325 11233.071 -11233.071
Loop time of 0.0189013 on 2 procs for 15 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 : 120
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.5848 -2113.5848 19564.632 -19564.632
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
Loop time of 0.0154111 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
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
140 1765.2302 -2211.2936 -2211.2936 12190.144 -12190.144
145 1765.2302 -2211.6272 -2211.6272 12074.895 -12074.895
Loop time of 0.0180929 on 2 procs for 15 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 : 130
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.1677 -2109.1677 19671.915 -19671.915
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
Loop time of 0.015569 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
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
150 1727.1459 -2211.2768 -2211.2768 11844.26 -11844.26
155 1727.1459 -2211.6278 -2211.6278 11827.34 -11827.34
Loop time of 0.019031 on 2 procs for 15 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 : 140
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2102.4673 -2102.4673 19200.287 -19200.287
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
Loop time of 0.0156264 on 2 procs for 10 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
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
160 1873.4316 -2211.2686 -2211.2686 12836.895 -12836.895
165 1873.4316 -2211.6254 -2211.6254 12841.869 -12841.869
Loop time of 0.0193679 on 2 procs for 15 steps with 511 atoms
100.7% 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 -2105.5148 -2105.5148 18192.338 -18192.338
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
Loop time of 0.0165484 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
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
170 1739.8849 -2211.2979 -2211.2979 11990.301 -11990.301
175 1739.8849 -2211.6299 -2211.6299 11913.622 -11913.622
Loop time of 0.0199051 on 2 procs for 15 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 : 160
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.953 -2099.953 18261.639 -18261.639
170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606
Loop time of 0.0170225 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
170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606
180 1854.2674 -2211.372 -2211.372 11119.963 -11119.963
190 1854.2674 -2213.1593 -2213.1593 9338.7993 -9338.7993
194 1854.2674 -2213.3093 -2213.3093 9351.8854 -9351.8854
Loop time of 0.0288336 on 2 procs for 24 steps with 511 atoms
100.6% 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 -2099.953 -2099.953 18261.639 -18261.639
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
Loop time of 0.017066 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
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
180 1833.7696 -2211.1873 -2211.1873 12604.627 -12604.627
186 1833.7696 -2211.6385 -2211.6385 12560.382 -12560.382
Loop time of 0.020402 on 2 procs for 16 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 : 170
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
Loop time of 0.016628 on 2 procs for 10 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
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
190 1765.9334 -2212.8409 -2212.8409 8728.9873 -8728.9873
196 1765.9334 -2213.3037 -2213.3037 8751.4381 -8751.4381
Loop time of 0.0198381 on 2 procs for 16 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 : 170
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
Loop time of 0.0166509 on 2 procs for 10 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
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
190 1734.5367 -2211.1798 -2211.1798 11888.263 -11888.263
196 1734.5367 -2211.6376 -2211.6376 11881.363 -11881.363
Loop time of 0.0206946 on 2 procs for 16 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 : 180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
Loop time of 0.0166318 on 2 procs for 10 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
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
200 1782.9451 -2211.9158 -2211.9158 8813.3194 -8813.3194
208 1782.9451 -2213.2928 -2213.2928 8891.8715 -8891.8715
Loop time of 0.0210891 on 2 procs for 18 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 : 180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
Loop time of 0.0165625 on 2 procs for 10 steps with 511 atoms
102.6% 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
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
200 1889.416 -2212.654 -2212.654 9529.2885 -9529.2885
207 1889.416 -2213.3112 -2213.3112 9598.4287 -9598.4287
Loop time of 0.020263 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 : 180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
Loop time of 0.0169406 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
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
200 1789.4669 -2211.2032 -2211.2032 12263.146 -12263.146
206 1789.4669 -2211.6361 -2211.6361 12255.749 -12255.749
Loop time of 0.0208929 on 2 procs for 16 steps with 511 atoms
95.7% 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 -2093.2544 -2093.2544 18322.154 -18322.154
200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
Loop time of 0.0166101 on 2 procs for 10 steps with 511 atoms
96.3% 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 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
216 1827.12 -2211.6312 -2211.6312 12508.969 -12508.969
Loop time of 0.020853 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 : 100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
110 1832.5302 -2093.0926 -2093.0926 16599.427 -16599.427
120 1623.718 -2078.2679 -2078.2679 15980.462 -15980.462
130 1630.1536 -2077.5851 -2077.5851 14217.378 -14217.378
140 1768.6467 -2085.3823 -2085.3823 13262.535 -13262.535
150 1718.5469 -2080.6672 -2080.6672 14210.952 -14210.952
160 1677.9223 -2076.5965 -2076.5965 15621.549 -15621.549
170 1872.9013 -2087.9619 -2087.9619 16543.213 -16543.213
180 1926.2314 -2089.995 -2089.995 17413.928 -17413.928
190 1832.8331 -2082.5913 -2082.5913 18333.303 -18333.303
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
Loop time of 0.166012 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
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
220 1854.622 -2213.3098 -2213.3098 9353.7749 -9353.7749
Loop time of 0.025629 on 2 procs for 20 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 : 200
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
200 1854.622 -2083.942 -2083.942 15648.914 -15648.914
210 1866.0436 -2083.6644 -2083.6644 15954.664 -15954.664
220 1909.6616 -2085.6012 -2085.6012 15456.335 -15456.335
230 1816.6916 -2078.6728 -2078.6728 15222.335 -15222.335
240 1797.2007 -2076.6764 -2076.6764 13473.733 -13473.733
250 1795.4485 -2075.8426 -2075.8426 12661.411 -12661.411
260 1762.1245 -2072.9294 -2072.9294 12791.645 -12791.645
270 1740.2012 -2070.7355 -2070.7355 12364.389 -12364.389
280 1798.7066 -2073.7782 -2073.7782 12557.303 -12557.303
290 1913.6232 -2080.5194 -2080.5194 14256.259 -14256.259
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
Loop time of 0.167691 on 2 procs for 100 steps with 511 atoms
100.2% 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
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
316 1895.0855 -2213.3034 -2213.3034 9627.7838 -9627.7838
Loop time of 0.0206101 on 2 procs for 16 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 : 300
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
300 1895.0855 -2076.3958 -2076.3958 14905.848 -14905.848
310 2068.7832 -2087.3124 -2087.3124 14821.902 -14821.902
320 1917.9485 -2077.153 -2077.153 15353.915 -15353.915
330 1836.7846 -2071.7796 -2071.7796 14028.109 -14028.109
340 1940.0548 -2078.6842 -2078.6842 12557.252 -12557.252
350 1774.8675 -2067.9907 -2067.9907 12356.99 -12356.99
360 1714.6042 -2064.2012 -2064.2012 11762.473 -11762.473
370 1828.6732 -2071.8491 -2071.8491 11683.538 -11683.538
380 1810.9591 -2070.7824 -2070.7824 14230.534 -14230.534
390 1998.071 -2083.3137 -2083.3137 16176.982 -16176.982
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
Loop time of 0.166613 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 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
417 2139.9451 -2213.3144 -2213.3144 11314.782 -11314.782
Loop time of 0.0224299 on 2 procs for 17 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 : 400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
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 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
Loop time of 0.0166609 on 2 procs for 10 steps with 511 atoms
96.0% 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 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
427 1842.3232 -2213.3101 -2213.3101 9268.7414 -9268.7414
Loop time of 0.021903 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 : 410
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2085.3218 -2085.3218 14187.348 -14187.348
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
Loop time of 0.0169911 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
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
437 1772.3705 -2213.3127 -2213.3127 8784.4484 -8784.4484
Loop time of 0.0234895 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 : 420
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2084.1569 -2084.1569 13460.69 -13460.69
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
Loop time of 0.0167985 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
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
446 1835.6223 -2213.3029 -2213.3029 9225.134 -9225.134
Loop time of 0.021486 on 2 procs for 16 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 : 430
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.1873 -2087.1873 14021.766 -14021.766
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
Loop time of 0.0168695 on 2 procs for 10 steps with 511 atoms
100.8% 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
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
456 1855.7704 -2213.3003 -2213.3003 9362.3417 -9362.3417
Loop time of 0.022666 on 2 procs for 16 steps with 511 atoms
101.5% 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 -2091.5781 -2091.5781 12486.611 -12486.611
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
Loop time of 0.0164355 on 2 procs for 10 steps with 511 atoms
103.4% 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
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
466 1828.319 -2213.3014 -2213.3014 9177.175 -9177.175
Loop time of 0.0221541 on 2 procs for 16 steps with 511 atoms
101.5% 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 -2094.185 -2094.185 12864.58 -12864.58
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
Loop time of 0.0165958 on 2 procs for 10 steps with 511 atoms
96.4% 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
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
476 1737.9105 -2213.2979 -2213.2979 8555.4631 -8555.4631
Loop time of 0.0211868 on 2 procs for 16 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 : 460
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.7979 -2090.7979 13613.075 -13613.075
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
Loop time of 0.0161209 on 2 procs for 10 steps with 511 atoms
105.4% 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
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
486 1850.8019 -2213.2974 -2213.2974 9330.3915 -9330.3915
Loop time of 0.0224555 on 2 procs for 16 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 : 470
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2094.8772 -2094.8772 12840.901 -12840.901
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
Loop time of 0.016073 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
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
496 1693.2923 -2213.2982 -2213.2982 8246.2108 -8246.2108
Loop time of 0.0222034 on 2 procs for 16 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 : 480
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2088.5151 -2088.5151 13651.508 -13651.508
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
Loop time of 0.0158527 on 2 procs for 10 steps with 511 atoms
97.8% 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
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
507 1832.5743 -2213.3108 -2213.3108 9201.9121 -9201.9121
Loop time of 0.0216216 on 2 procs for 17 steps with 511 atoms
97.1% 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 -2091.3312 -2091.3312 12603.197 -12603.197
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
Loop time of 0.0156019 on 2 procs for 10 steps with 511 atoms
96.1% 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
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
517 1772.2757 -2213.3106 -2213.3106 8788.0261 -8788.0261
Loop time of 0.0219231 on 2 procs for 17 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 : 400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
410 1748.9919 -2089.2301 -2089.2301 13716.256 -13716.256
420 1702.5381 -2086.6936 -2086.6936 12720.753 -12720.753
430 1690.0133 -2086.2603 -2086.2603 12260.616 -12260.616
440 1719.8114 -2088.51 -2088.51 11265.105 -11265.105
450 1640.7412 -2083.4394 -2083.4394 11994.82 -11994.82
460 1679.7845 -2085.9959 -2085.9959 12799.552 -12799.552
470 1750.7291 -2090.5016 -2090.5016 13234.271 -13234.271
480 1743.7974 -2089.789 -2089.789 14329.173 -14329.173
490 1735.5132 -2088.9089 -2088.9089 14486.528 -14486.528
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
Loop time of 0.161759 on 2 procs for 100 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
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
517 1840.1153 -2213.314 -2213.314 9250.7877 -9250.7877
Loop time of 0.0232911 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 : 500
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
500 1840.1153 -2088.9106 -2088.9106 14516.233 -14516.233
510 1838.4224 -2088.3966 -2088.3966 14893.801 -14893.801
520 1845.2305 -2088.4979 -2088.4979 14029.333 -14029.333
530 1793.9645 -2084.8189 -2084.8189 13405.819 -13405.819
540 1739.904 -2080.9478 -2080.9478 12480.573 -12480.573
550 1760.0992 -2081.9208 -2081.9208 11581.153 -11581.153
560 1687.2606 -2076.6773 -2076.6773 11011.503 -11011.503
570 1659.6765 -2074.3067 -2074.3067 11122.382 -11122.382
580 1727.6126 -2078.0558 -2078.0558 11834.584 -11834.584
590 1889.2026 -2087.8632 -2087.8632 12826.666 -12826.666
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
Loop time of 0.162828 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
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
617 1899.2157 -2213.3084 -2213.3084 9657.0302 -9657.0302
Loop time of 0.022918 on 2 procs for 17 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 : 600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
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 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
Loop time of 0.0155599 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
610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
627 1747.4938 -2213.3035 -2213.3035 8619.5258 -8619.5258
Loop time of 0.0215666 on 2 procs for 17 steps with 511 atoms
99.7% 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 -2081.6716 -2081.6716 13494.057 -13494.057
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
Loop time of 0.0157349 on 2 procs for 10 steps with 511 atoms
104.8% 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
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
637 1826.1591 -2213.3041 -2213.3041 9160.9419 -9160.9419
Loop time of 0.0231731 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 -2082.6813 -2082.6813 13734.461 -13734.461
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
Loop time of 0.0159154 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
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
647 1856.2816 -2213.302 -2213.302 9363.8518 -9363.8518
Loop time of 0.0224912 on 2 procs for 17 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 : 630
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2085.7048 -2085.7048 11290.678 -11290.678
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
Loop time of 0.0157809 on 2 procs for 10 steps with 511 atoms
101.4% 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
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
657 1676.9318 -2213.3068 -2213.3068 8135.0967 -8135.0967
Loop time of 0.0222816 on 2 procs for 17 steps with 511 atoms
105.5% 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 -2076.9215 -2076.9215 13211.821 -13211.821
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
Loop time of 0.0157838 on 2 procs for 10 steps with 511 atoms
98.2% 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
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
667 1831.759 -2213.3048 -2213.3048 9196.2517 -9196.2517
Loop time of 0.0230327 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 : 650
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2078.2847 -2078.2847 12419.083 -12419.083
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
Loop time of 0.0160151 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
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
677 1875.4708 -2213.3049 -2213.3049 9495.9451 -9495.9451
Loop time of 0.0225149 on 2 procs for 17 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 : 660
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.5496 -2082.5496 11878.804 -11878.804
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
Loop time of 0.0161669 on 2 procs for 10 steps with 511 atoms
99.0% 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
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
687 1810.1638 -2213.2978 -2213.2978 9052.211 -9052.211
Loop time of 0.0225189 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 : 670
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2082.543 -2082.543 12758.542 -12758.542
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
Loop time of 0.0165329 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
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
697 1803.1635 -2213.3036 -2213.3036 9003.1895 -9003.1895
Loop time of 0.0231855 on 2 procs for 17 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 : 680
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.0782 -2082.0782 12391.59 -12391.59
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
Loop time of 0.0168421 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
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
708 1779.7228 -2213.3162 -2213.3162 8835.953 -8835.953
Loop time of 0.0249674 on 2 procs for 18 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 : 690
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2080.0736 -2080.0736 12075.818 -12075.818
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
Loop time of 0.0165992 on 2 procs for 10 steps with 511 atoms
96.4% 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
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
718 1819.4375 -2213.3102 -2213.3102 9112.546 -9112.546
Loop time of 0.0254416 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 : 600
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
610 1812.8351 -2079.6007 -2079.6007 11577.484 -11577.484
620 1748.5945 -2074.7281 -2074.7281 12494.608 -12494.608
630 1797.0096 -2077.2621 -2077.2621 12294.208 -12294.208
640 1865.8971 -2081.113 -2081.113 12632.1 -12632.1
650 1844.5788 -2079.0795 -2079.0795 12456.695 -12456.695
660 1846.1801 -2078.6366 -2078.6366 13059.499 -13059.499
670 1894.2838 -2081.324 -2081.324 13409.456 -13409.456
680 1878.4872 -2079.9046 -2079.9046 13333.435 -13333.435
690 1861.8376 -2078.5469 -2078.5469 13277.617 -13277.617
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
Loop time of 0.165523 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
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
718 1861.0111 -2213.3117 -2213.3117 9397.7579 -9397.7579
Loop time of 0.0248415 on 2 procs for 18 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 : 700
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
710 1858.4684 -2078.0537 -2078.0537 13666.88 -13666.88
720 1820.6467 -2075.5248 -2075.5248 14605.706 -14605.706
730 1909.4203 -2081.4085 -2081.4085 14527.362 -14527.362
740 1922.9539 -2082.4785 -2082.4785 14022.143 -14022.143
750 1797.7507 -2074.5168 -2074.5168 14205.78 -14205.78
760 1872.8447 -2079.839 -2079.839 13549.308 -13549.308
770 1871.8195 -2080.2232 -2080.2232 13629.571 -13629.571
780 1842.177 -2078.8225 -2078.8225 12353.562 -12353.562
790 1830.6278 -2078.7046 -2078.7046 12369.572 -12369.572
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
Loop time of 0.166493 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
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
818 1751.6989 -2213.3132 -2213.3132 8643.3017 -8643.3017
Loop time of 0.0247641 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 : 800
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
800 1751.6989 -2082.6513 -2082.6513 11869.875 -11869.875
810 1779.7087 -2085.1316 -2085.1316 12266.531 -12266.531
820 1699.8994 -2080.4161 -2080.4161 12270.723 -12270.723
830 1824.0988 -2089.1142 -2089.1142 12517.952 -12517.952
840 1812.6504 -2088.8684 -2088.8684 13279.068 -13279.068
850 1783.0346 -2087.453 -2087.453 13432.01 -13432.01
860 1773.0712 -2087.3067 -2087.3067 13415.676 -13415.676
870 1798.1682 -2089.4665 -2089.4665 12980.836 -12980.836
880 1701.0683 -2083.5261 -2083.5261 12004.452 -12004.452
890 1682.9206 -2082.6766 -2082.6766 11813.721 -11813.721
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
Loop time of 0.167336 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 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
918 1770.1399 -2213.3151 -2213.3151 8773.0451 -8773.0451
Loop time of 0.0245042 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 : 900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
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 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
Loop time of 0.0160356 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
910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
927 1780.6005 -2213.2985 -2213.2985 8845.5867 -8845.5867
Loop time of 0.021359 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 : 910
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.4865 -2077.4865 12226.697 -12226.697
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
Loop time of 0.0160353 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
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
938 1866.6862 -2213.3147 -2213.3147 9433.7542 -9433.7542
Loop time of 0.0230105 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 : 920
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2082.0843 -2082.0843 11961.404 -11961.404
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
Loop time of 0.016165 on 2 procs for 10 steps with 511 atoms
99.0% 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
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
947 1898.6197 -2213.2996 -2213.2996 9656.5329 -9656.5329
Loop time of 0.0222549 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 : 930
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2088.8696 -2088.8696 10858.443 -10858.443
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
Loop time of 0.016077 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
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
957 1751.0784 -2213.2989 -2213.2989 8646.3949 -8646.3949
Loop time of 0.022476 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 : 940
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.9566 -2085.9566 11407.12 -11407.12
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
Loop time of 0.0160758 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
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
967 1817.1143 -2213.3032 -2213.3032 9095.5303 -9095.5303
Loop time of 0.0223181 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 : 950
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.4296 -2087.4296 11472.294 -11472.294
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
Loop time of 0.016258 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
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
978 1681.4145 -2213.3157 -2213.3157 8161.0891 -8161.0891
Loop time of 0.023927 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 : 960
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2079.9283 -2079.9283 11846.735 -11846.735
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
Loop time of 0.0165391 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
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
988 1812.5719 -2213.3168 -2213.3168 9063.3427 -9063.3427
Loop time of 0.0245888 on 2 procs for 18 steps with 511 atoms
97.6% 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 -2081.0667 -2081.0667 12332.31 -12332.31
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
Loop time of 0.0160539 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
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
997 1905.0366 -2213.3038 -2213.3038 9699.9306 -9699.9306
Loop time of 0.0221128 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 : 980
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2088.3756 -2088.3756 11140.625 -11140.625
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
Loop time of 0.0159268 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
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
1007 1790.7266 -2213.3033 -2213.3033 8915.4471 -8915.4471
Loop time of 0.0224055 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 : 990
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2088.1786 -2088.1786 13057.638 -13057.638
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms
101.3% 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
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
1017 1867.0101 -2213.3041 -2213.3041 9438.8166 -9438.8166
Loop time of 0.0221059 on 2 procs for 17 steps with 511 atoms
97.2% 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 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
910 1701.3009 -2082.705 -2082.705 12654.523 -12654.523
920 1685.8303 -2082.1365 -2082.1365 11986.666 -11986.666
930 1803.697 -2090.3025 -2090.3025 11624.215 -11624.215
940 1731.849 -2085.9286 -2085.9286 12537.277 -12537.277
950 1756.6956 -2087.9043 -2087.9043 12305.015 -12305.015
960 1799.9813 -2091.081 -2091.081 11924.729 -11924.729
970 1705.095 -2085.131 -2085.131 12167.281 -12167.281
980 1696.28 -2084.7757 -2084.7757 12041.067 -12041.067
990 1768.9192 -2089.7028 -2089.7028 11846.466 -11846.466
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
Loop time of 0.165008 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
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
1017 1711.0196 -2213.3012 -2213.3012 8362.7256 -8362.7256
Loop time of 0.022171 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 : 1000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1711.0196 -2084.4584 -2084.4584 12420.692 -12420.692
1010 1814.5568 -2091.3177 -2091.3177 12996.27 -12996.27
1020 1790.7734 -2089.778 -2089.778 13247.89 -13247.89
1030 1721.4237 -2085.2196 -2085.2196 13898.65 -13898.65
1040 1737.0455 -2086.1737 -2086.1737 13625.499 -13625.499
1050 1815.7591 -2091.2033 -2091.2033 12286.292 -12286.292
1060 1743.4396 -2086.2294 -2086.2294 11701.622 -11701.622
1070 1653.8397 -2080.0218 -2080.0218 11812.12 -11812.12
1080 1746.9919 -2085.6631 -2085.6631 11850.883 -11850.883
1090 1808.3533 -2089.0113 -2089.0113 12369.268 -12369.268
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
Loop time of 0.166087 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
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
1116 1806.7304 -2213.2951 -2213.2951 9023.3089 -9023.3089
Loop time of 0.022347 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 : 1100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
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 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
Loop time of 0.0166469 on 2 procs for 10 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
1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
1128 1819.0843 -2213.3043 -2213.3043 9108.4147 -9108.4147
Loop time of 0.0243628 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 : 1110
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2077.8419 -2077.8419 13378.7 -13378.7
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
Loop time of 0.0164852 on 2 procs for 10 steps with 511 atoms
94.0% 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
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
1137 1905.2423 -2213.2932 -2213.2932 9702.063 -9702.063
Loop time of 0.022969 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 : 1120
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2083.8501 -2083.8501 12870.189 -12870.189
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
Loop time of 0.016414 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
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
1147 1783.9729 -2213.2945 -2213.2945 8870.1572 -8870.1572
Loop time of 0.0215245 on 2 procs for 17 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 : 1130
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2081.8777 -2081.8777 13677.035 -13677.035
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
Loop time of 0.0160501 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
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
1157 1810.252 -2213.2886 -2213.2886 9044.2527 -9044.2527
Loop time of 0.02263 on 2 procs for 17 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 : 1140
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2081.5859 -2081.5859 13515.392 -13515.392
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
Loop time of 0.0164642 on 2 procs for 10 steps with 511 atoms
100.2% 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
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
1167 1893.4596 -2213.2988 -2213.2988 9620.2367 -9620.2367
Loop time of 0.0232079 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 : 1150
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2086.7547 -2086.7547 12944.798 -12944.798
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
Loop time of 0.0162358 on 2 procs for 10 steps with 511 atoms
101.6% 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
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
1178 1759.3131 -2213.3054 -2213.3054 8699.8657 -8699.8657
Loop time of 0.023345 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 : 1160
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
Loop time of 0.016417 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
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
1187 1837.74 -2212.7949 -2212.7949 9108.2112 -9108.2112
Loop time of 0.0234978 on 2 procs for 17 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 : 1160
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
Loop time of 0.016248 on 2 procs for 10 steps with 511 atoms
95.4% 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
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
1188 1798.2305 -2213.3058 -2213.3058 8966.31 -8966.31
Loop time of 0.0245509 on 2 procs for 18 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 : 1170
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.1028 -2082.1028 13504.398 -13504.398
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
Loop time of 0.0164318 on 2 procs for 10 steps with 511 atoms
97.4% 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
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
1198 1857.6078 -2213.3141 -2213.3141 9372.5872 -9372.5872
Loop time of 0.02387 on 2 procs for 18 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 : 1180
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2085.0129 -2085.0129 12641.085 -12641.085
1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
Loop time of 0.0164759 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 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
1207 1746.071 -2213.3014 -2213.3014 8604.168 -8604.168
Loop time of 0.0232341 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 : 1190
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2080.6368 -2080.6368 13709.681 -13709.681
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
Loop time of 0.016855 on 2 procs for 10 steps with 511 atoms
100.8% 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
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
1217 1892.9812 -2213.3038 -2213.3038 9613.4784 -9613.4784
Loop time of 0.0223119 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 : 1100
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
1110 1818.1797 -2080.3496 -2080.3496 13518.421 -13518.421
1120 1816.8953 -2079.6879 -2079.6879 13392.306 -13392.306
1130 1805.3099 -2078.3878 -2078.3878 13316.566 -13316.566
1140 1767.1345 -2075.362 -2075.362 13975.885 -13975.885
1150 1898.7852 -2083.5486 -2083.5486 13433.13 -13433.13
1160 1951.0579 -2086.6095 -2086.6095 12538.52 -12538.52
1170 1850.7585 -2079.8095 -2079.8095 12759.949 -12759.949
1180 1816.124 -2077.4325 -2077.4325 12203.432 -12203.432
1190 1861.4677 -2080.3828 -2080.3828 12020.878 -12020.878
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
Loop time of 0.166815 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
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
1219 1743.8997 -2213.315 -2213.315 8590.9198 -8590.9198
Loop time of 0.0260429 on 2 procs for 19 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 : 1200
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1743.8997 -2074.1482 -2074.1482 10335.686 -10335.686
1210 1774.1711 -2076.108 -2076.108 11365.675 -11365.675
1220 1821.1954 -2079.1377 -2079.1377 11457.864 -11457.864
1230 1836.8669 -2080.1264 -2080.1264 11262.619 -11262.619
1240 1771.9346 -2075.8232 -2075.8232 12378.532 -12378.532
1250 1835.0567 -2079.9599 -2079.9599 12682.111 -12682.111
1260 1905.9226 -2084.656 -2084.656 12037.938 -12037.938
1270 1822.7895 -2079.3133 -2079.3133 11993.928 -11993.928
1280 1746.4263 -2074.461 -2074.461 12213.353 -12213.353
1290 1812.9152 -2079.0015 -2079.0015 13015.922 -13015.922
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
Loop time of 0.170561 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
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
1317 1920.2027 -2213.3122 -2213.3122 9803.655 -9803.655
Loop time of 0.0236242 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 : 1300
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1920.2027 -2068.9959 -2068.9959 11568.536 -11568.536
1310 2055.5761 -2078.4137 -2078.4137 13109.085 -13109.085
1320 1980.3567 -2074.4205 -2074.4205 13049.767 -13049.767
1330 1923.2925 -2072.0621 -2072.0621 12160.31 -12160.31
1340 1930.3491 -2074.3706 -2074.3706 11807.336 -11807.336
1350 1800.7032 -2067.9175 -2067.9175 11142.174 -11142.174
1360 1770.3186 -2067.8891 -2067.8891 10618.995 -10618.995
1370 1859.836 -2075.6188 -2075.6188 10513.346 -10513.346
1380 1792.669 -2072.7389 -2072.7389 11391.317 -11391.317
1390 1844.6877 -2077.3524 -2077.3524 13553.919 -13553.919
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
Loop time of 0.169877 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
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
1418 2111.2028 -2213.3162 -2213.3162 11116.114 -11116.114
Loop time of 0.0237479 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 : 1400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
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 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
Loop time of 0.016259 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
1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
1428 1781.2427 -2213.3135 -2213.3135 8848.3457 -8848.3457
Loop time of 0.024266 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 : 1410
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2073.2815 -2073.2815 12104.518 -12104.518
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
Loop time of 0.0162745 on 2 procs for 10 steps with 511 atoms
104.4% 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
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
1437 1839.7715 -2213.3032 -2213.3032 9252.3875 -9252.3875
Loop time of 0.022743 on 2 procs for 17 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 : 1420
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2076.6558 -2076.6558 9892.2081 -9892.2081
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
Loop time of 0.0163534 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
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
1448 1753.3881 -2213.3104 -2213.3104 8658.7804 -8658.7804
Loop time of 0.0244194 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 : 1430
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2074.1547 -2074.1547 11938.461 -11938.461
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
Loop time of 0.016155 on 2 procs for 10 steps with 511 atoms
99.0% 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
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
1457 1850.7031 -2213.3079 -2213.3079 9326.3978 -9326.3978
Loop time of 0.0223266 on 2 procs for 17 steps with 511 atoms
103.0% 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 -2078.0093 -2078.0093 10407.226 -10407.226
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
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
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
1467 1762.9241 -2213.3056 -2213.3056 8723.4712 -8723.4712
Loop time of 0.0232239 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 : 1450
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2076.0025 -2076.0025 11582.318 -11582.318
1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
Loop time of 0.015985 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 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
1477 1835.6836 -2213.3008 -2213.3008 9225.4335 -9225.4335
Loop time of 0.0230745 on 2 procs for 17 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 : 1460
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2078.7648 -2078.7648 11146.65 -11146.65
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
Loop time of 0.0164571 on 2 procs for 10 steps with 511 atoms
100.2% 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
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
1488 1752.4018 -2213.311 -2213.311 8648.5433 -8648.5433
Loop time of 0.0244799 on 2 procs for 18 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 : 1470
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2075.9997 -2075.9997 12000.082 -12000.082
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
Loop time of 0.0164299 on 2 procs for 10 steps with 511 atoms
97.4% 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
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
1498 1863.4926 -2213.315 -2213.315 9413.8922 -9413.8922
Loop time of 0.023402 on 2 procs for 18 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 : 1480
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2080.5623 -2080.5623 12287.54 -12287.54
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
Loop time of 0.0159755 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
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
1507 1843.5465 -2213.3016 -2213.3016 9278.5188 -9278.5188
Loop time of 0.0221832 on 2 procs for 17 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 : 1490
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2083.8278 -2083.8278 11892.574 -11892.574
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
Loop time of 0.0163319 on 2 procs for 10 steps with 511 atoms
104.1% 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
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
1517 1831.8134 -2213.2986 -2213.2986 9199.9827 -9199.9827
Loop time of 0.0237281 on 2 procs for 17 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 : 1400
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
1410 1777.3648 -2083.1942 -2083.1942 11193.485 -11193.485
1420 1758.9861 -2082.3894 -2082.3894 11949.421 -11949.421
1430 1791.9928 -2084.9347 -2084.9347 12663.722 -12663.722
1440 1767.1457 -2083.6442 -2083.6442 12327.083 -12327.083
1450 1745.6928 -2082.5278 -2082.5278 11982.783 -11982.783
1460 1805.5471 -2086.7415 -2086.7415 11570.969 -11570.969
1470 1763.0141 -2084.179 -2084.179 11770.649 -11770.649
1480 1793.6277 -2086.4214 -2086.4214 11385.28 -11385.28
1490 1818.7411 -2088.3096 -2088.3096 11328.525 -11328.525
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
Loop time of 0.166725 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
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
1517 1709.157 -2213.3086 -2213.3086 8352.7597 -8352.7597
Loop time of 0.022835 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 : 1500
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
1510 1713.475 -2081.7253 -2081.7253 11412.904 -11412.904
1520 1773.2285 -2085.7082 -2085.7082 12398.621 -12398.621
1530 1754.0502 -2084.4255 -2084.4255 13331.526 -13331.526
1540 1795.8956 -2087.1252 -2087.1252 12702.933 -12702.933
1550 1823.2684 -2088.8633 -2088.8633 11668.167 -11668.167
1560 1729.1043 -2082.5769 -2082.5769 12006.813 -12006.813
1570 1761.0173 -2084.5464 -2084.5464 11743.391 -11743.391
1580 1830.3808 -2088.9158 -2088.9158 11347.304 -11347.304
1590 1769.2699 -2084.6776 -2084.6776 11087.479 -11087.479
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
Loop time of 0.161591 on 2 procs for 100 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
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
1617 1725.8109 -2213.3053 -2213.3053 8465.2212 -8465.2212
Loop time of 0.023175 on 2 procs for 17 steps with 511 atoms
101.4% 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 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
1610 1825.05 -2087.7536 -2087.7536 11902.314 -11902.314
1620 1820.7234 -2087.0853 -2087.0853 12027.285 -12027.285
1630 1725.2664 -2080.384 -2080.384 12562.696 -12562.696
1640 1832.4748 -2086.9744 -2086.9744 11973.06 -11973.06
1650 1806.7292 -2084.7312 -2084.7312 11232.482 -11232.482
1660 1686.7903 -2076.2487 -2076.2487 10956.195 -10956.195
1670 1792.1877 -2082.4918 -2082.4918 10834.945 -10834.945
1680 1811.1909 -2082.8922 -2082.8922 11362.562 -11362.562
1690 1765.0226 -2078.9692 -2078.9692 11824.554 -11824.554
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
Loop time of 0.165371 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
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
1718 1753.3284 -2213.3077 -2213.3077 8657.2851 -8657.2851
Loop time of 0.0235839 on 2 procs for 18 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 : 1700
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
1710 1826.4207 -2081.0198 -2081.0198 11943.304 -11943.304
1720 1886.9775 -2083.9367 -2083.9367 12392.358 -12392.358
1730 1887.2145 -2082.9792 -2082.9792 13262.182 -13262.182
1740 1843.7559 -2079.2783 -2079.2783 13771.038 -13771.038
1750 1872.6782 -2080.4505 -2080.4505 12800.674 -12800.674
1760 1895.1239 -2081.3121 -2081.3121 11961.103 -11961.103
1770 1792.2076 -2074.026 -2074.026 12423.367 -12423.367
1780 1822.7672 -2075.6051 -2075.6051 11579.43 -11579.43
1790 1848.9307 -2076.9151 -2076.9151 11021.504 -11021.504
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
Loop time of 0.165683 on 2 procs for 100 steps with 511 atoms
100.2% 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
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
1817 1778.3901 -2213.3006 -2213.3006 8824.4855 -8824.4855
Loop time of 0.0222809 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 : 1800
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
1810 1874.3583 -2077.884 -2077.884 11214.352 -11214.352
1820 1943.7186 -2082.1953 -2082.1953 12236.777 -12236.777
1830 1840.4647 -2075.2821 -2075.2821 13490.676 -13490.676
1840 1902.9814 -2079.4099 -2079.4099 12498.936 -12498.936
1850 1926.8855 -2081.1246 -2081.1246 11577.343 -11577.343
1860 1787.4847 -2072.2099 -2072.2099 11990.586 -11990.586
1870 1752.553 -2070.1781 -2070.1781 12481.534 -12481.534
1880 1913.6176 -2081.0859 -2081.0859 12496.794 -12496.794
1890 1880.6914 -2079.3503 -2079.3503 12654.336 -12654.336
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
Loop time of 0.166329 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
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
1918 1800.5225 -2213.3104 -2213.3104 8981.2446 -8981.2446
Loop time of 0.0237811 on 2 procs for 18 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 : 1900
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1800.5225 -2077.6965 -2077.6965 11884.276 -11884.276
1910 1801.2153 -2078.3535 -2078.3535 12432.303 -12432.303
1920 1818.8158 -2080.216 -2080.216 12478.135 -12478.135
1930 1803.5354 -2080.0223 -2080.0223 13157.247 -13157.247
1940 1841.5722 -2083.5064 -2083.5064 12683.12 -12683.12
1950 1839.8488 -2084.5949 -2084.5949 12434.325 -12434.325
1960 1772.0528 -2081.5179 -2081.5179 12913.926 -12913.926
1970 1766.9939 -2082.6732 -2082.6732 11950.47 -11950.47
1980 1828.8637 -2088.3634 -2088.3634 11569.42 -11569.42
1990 1764.8645 -2085.7817 -2085.7817 12027.608 -12027.608
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
Loop time of 0.166493 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
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
2017 1735.8377 -2213.3067 -2213.3067 8537.8656 -8537.8656
Loop time of 0.0233569 on 2 procs for 17 steps with 511 atoms
100.6% 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 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
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 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
Loop time of 0.0163491 on 2 procs for 10 steps with 511 atoms
97.9% 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
2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
2028 1854.8771 -2213.3024 -2213.3024 9354.8641 -9354.8641
Loop time of 0.024981 on 2 procs for 18 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 : 2010
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
Loop time of 0.01632 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
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
2037 1782.7506 -2213.3064 -2213.3064 8858.6854 -8858.6854
Loop time of 0.0227664 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 : 2010
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
Loop time of 0.016336 on 2 procs for 10 steps with 511 atoms
101.0% 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 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
2037 1830.487 -2213.3139 -2213.3139 9185.9029 -9185.9029
Loop time of 0.0231891 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 : 2020
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2090.9631 -2090.9631 11678.051 -11678.051
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
Loop time of 0.0160766 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
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
2047 1769.663 -2213.315 -2213.315 8771.6559 -8771.6559
Loop time of 0.022882 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 : 2030
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2089.7185 -2089.7185 12543.383 -12543.383
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
Loop time of 0.01635 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
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
2057 1651.4555 -2213.3075 -2213.3075 7956.6986 -7956.6986
Loop time of 0.0220108 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 : 2040
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms
101.3% 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
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
2068 1855.0347 -2213.309 -2213.309 9353.6344 -9353.6344
Loop time of 0.0238066 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 : 2040
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
Loop time of 0.015794 on 2 procs for 10 steps with 511 atoms
98.1% 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
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
2067 1844.9952 -2213.3095 -2213.3095 9285.8062 -9285.8062
Loop time of 0.021492 on 2 procs for 17 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 : 2050
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
Loop time of 0.0157828 on 2 procs for 10 steps with 511 atoms
101.4% 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
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
2078 1772.2277 -2213.3206 -2213.3206 8785.3778 -8785.3778
Loop time of 0.0242381 on 2 procs for 18 steps with 511 atoms
103.1% 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 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
Loop time of 0.0161209 on 2 procs for 10 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
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
2076 1841.9292 -2213.3014 -2213.3014 9265.9174 -9265.9174
Loop time of 0.022053 on 2 procs for 16 steps with 511 atoms
99.7% 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 -2086.7945 -2086.7945 12294.68 -12294.68
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
Loop time of 0.0161514 on 2 procs for 10 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
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
2086 1774.2937 -2213.3008 -2213.3008 8799.5773 -8799.5773
Loop time of 0.020998 on 2 procs for 16 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 : 2070
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2085.3338 -2085.3338 12893.554 -12893.554
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
Loop time of 0.0166779 on 2 procs for 10 steps with 511 atoms
101.9% 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
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
2097 1777.7223 -2213.3133 -2213.3133 8825.8911 -8825.8911
Loop time of 0.022022 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 : 2080
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2084.0604 -2084.0604 12646.342 -12646.342
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
Loop time of 0.0163336 on 2 procs for 10 steps with 511 atoms
97.9% 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
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
2107 1823.7156 -2213.3176 -2213.3176 9139.5903 -9139.5903
Loop time of 0.0224791 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 : 2090
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8214 -2085.8214 11646.786 -11646.786
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
Loop time of 0.0163364 on 2 procs for 10 steps with 511 atoms
101.0% 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
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
2117 1715.284 -2213.3146 -2213.3146 8391.9794 -8391.9794
Loop time of 0.0227442 on 2 procs for 17 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 : 2000
Time step : 0.001
Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
2010 1771.2463 -2084.1607 -2084.1607 12199.962 -12199.962
2020 1832.1346 -2088.2204 -2088.2204 11793.091 -11793.091
2030 1753.7174 -2083.0939 -2083.0939 12245.945 -12245.945
2040 1782.0477 -2084.9794 -2084.9794 11942.619 -11942.619
2050 1829.3613 -2088.0982 -2088.0982 11836.684 -11836.684
2060 1735.7441 -2081.9225 -2081.9225 12494.398 -12494.398
2070 1758.1864 -2083.3446 -2083.3446 11604.972 -11604.972
2080 1862.093 -2090.1019 -2090.1019 11510.637 -11510.637
2090 1784.8395 -2084.9451 -2084.9451 12153.776 -12153.776
2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
Loop time of 0.162902 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 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
2118 1714.5304 -2213.3168 -2213.3168 8390.5816 -8390.5816
Loop time of 0.02317 on 2 procs for 18 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 1714.5304 -2082.5424 -2082.5424 12552.13 -12552.13
PRD done
Loop time of 7.42886 on 2 procs for 18 steps with 511 atoms
102.0% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
Dephase time (%) = 1.26677 (17.052)
Dynamics time (%) = 3.3177 (44.6596)
Quench time (%) = 2.22119 (29.8995)
Comm time (%) = 0.135165 (1.81947)
Output time (%) = 0 (0)
Other time (%) = 0.676559 (9.10717)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.1665 | 6.2651 | 6.3637 | 3.9 | 84.33
Neigh | 0.090018 | 0.091612 | 0.093207 | 0.5 | 1.23
Comm | 0.24964 | 0.35065 | 0.45166 | 17.1 | 4.72
Output | 0.016655 | 0.016702 | 0.016749 | 0.0 | 0.22
Modify | 0.02754 | 0.02824 | 0.028939 | 0.4 | 0.38
Other | | 0.6766 | | | 9.11
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 = 96
Dangerous builds = 0
Total wall time: 0:00:07
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