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lammps/examples/prd/screen.29Sep16.prd.g++.4.3
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LAMMPS (28 Sep 2016)
Processor partition = 3
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
Created 512 atoms
512 atoms in group Si
1 atoms in group del
Deleted 1 atoms, new total = 511
Reading potential file Si.sw with DATE: 2007-06-11
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Memory usage per processor = 2.39832 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09928 -2131.1531 0 -2092.2521 12113.964
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
40 724.76581 -2137.281 0 -2089.5025 5999.4372
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
60 960.70653 -2150.7394 0 -2087.407 5687.324
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
Loop time of 0.259007 on 1 procs for 100 steps with 511 atoms
Performance: 33.358 ns/day, 0.719 hours/ns, 386.090 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.25499 | 0.25499 | 0.25499 | 0.0 | 98.45
Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.61
Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.24
Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03
Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.55
Other | | 0.0002978 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0
WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216)
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 5.96082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
Loop time of 0.0326712 on 1 procs for 14 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
Loop time of 0.026798 on 1 procs for 10 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192
125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997
Loop time of 0.0335329 on 1 procs for 15 steps with 511 atoms
98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2129.2503 -2129.2503 19385.406 -19385.406
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
Loop time of 0.02773 on 1 procs for 10 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772
135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572
Loop time of 0.034811 on 1 procs for 15 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2119.9674 -2119.9674 20110.534 -20110.534
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
Loop time of 0.028609 on 1 procs for 10 steps with 511 atoms
97.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192
146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448
Loop time of 0.0376649 on 1 procs for 16 steps with 511 atoms
98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2112.603 -2112.603 19926.642 -19926.642
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
Loop time of 0.028976 on 1 procs for 10 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577
156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873
Loop time of 0.0375509 on 1 procs for 16 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2110.213 -2110.213 20210.589 -20210.589
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
Loop time of 0.0294502 on 1 procs for 10 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257
165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643
Loop time of 0.032774 on 1 procs for 15 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2110.1993 -2110.1993 19639.197 -19639.197
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
Loop time of 0.029175 on 1 procs for 10 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981
176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559
Loop time of 0.036041 on 1 procs for 16 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2102.4671 -2102.4671 19921.052 -19921.052
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
Loop time of 0.0295811 on 1 procs for 10 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336
186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766
Loop time of 0.0359051 on 1 procs for 16 steps with 511 atoms
97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2106.7949 -2106.7949 18504.624 -18504.624
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
Loop time of 0.0298791 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486
196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396
Loop time of 0.0363779 on 1 procs for 16 steps with 511 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2100.5113 -2100.5113 18420.209 -18420.209
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
Loop time of 0.0298359 on 1 procs for 10 steps with 511 atoms
97.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155
206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08
Loop time of 0.0358901 on 1 procs for 16 steps with 511 atoms
97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
Loop time of 0.029628 on 1 procs for 10 steps with 511 atoms
97.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98
Loop time of 0.0357242 on 1 procs for 16 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
Loop time of 0.030122 on 1 procs for 10 steps with 511 atoms
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989
Loop time of 0.0373039 on 1 procs for 16 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
110 1869.1073 -2096.1702 -2096.1702 18853.509 -18853.509
120 1721.4596 -2085.3361 -2085.3361 17693.524 -17693.524
130 1683.0639 -2081.7398 -2081.7398 16055.128 -16055.128
140 1703.5656 -2081.8959 -2081.8959 13968.209 -13968.209
150 1716.0623 -2081.4386 -2081.4386 12078.478 -12078.478
160 1661.2684 -2076.4778 -2076.4778 12062.629 -12062.629
170 1673.8748 -2075.8898 -2075.8898 13281.752 -13281.752
180 1838.9422 -2085.2173 -2085.2173 14160.597 -14160.597
190 1895.3068 -2087.3776 -2087.3776 15006.983 -15006.983
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
Loop time of 0.305952 on 1 procs for 100 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
217 1840.631 -2213.3071 -2213.3071 9258.7703 -9258.7703
Loop time of 0.040473 on 1 procs for 17 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
200 1840.631 -2083.942 -2083.942 15552.823 -15552.823
210 1900.9753 -2086.7018 -2086.7018 15488.281 -15488.281
220 1844.1585 -2081.8662 -2081.8662 14834.691 -14834.691
230 1793.1162 -2077.5487 -2077.5487 13495.568 -13495.568
240 1748.6965 -2073.69 -2073.69 11965.583 -11965.583
250 1747.2923 -2072.6434 -2072.6434 11445.128 -11445.128
260 1779.6109 -2073.759 -2073.759 11369.545 -11369.545
270 1810.1901 -2074.7356 -2074.7356 12151.292 -12151.292
280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641
290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
Loop time of 0.304201 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
316 1957.6737 -2213.3047 -2213.3047 10059.357 -10059.357
Loop time of 0.0374329 on 1 procs for 16 steps with 511 atoms
101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
300 1957.6737 -2076.3958 -2076.3958 15335.708 -15335.708
310 2237.3458 -2094.2591 -2094.2591 14332.424 -14332.424
320 1908.0549 -2072.5032 -2072.5032 14692.22 -14692.22
330 1790.7121 -2064.9346 -2064.9346 12954.838 -12954.838
340 1952.5667 -2075.8521 -2075.8521 11100.865 -11100.865
350 1730.0351 -2061.5117 -2061.5117 11435.311 -11435.311
360 1694.4481 -2059.4178 -2059.4178 11583.176 -11583.176
370 1985.6098 -2078.8595 -2078.8595 11145.624 -11145.624
380 1834.0259 -2069.2229 -2069.2229 13804.939 -13804.939
390 1941.5258 -2076.7816 -2076.7816 16553.893 -16553.893
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
Loop time of 0.304975 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
417 2276.4068 -2213.3141 -2213.3141 12251.357 -12251.357
Loop time of 0.0404279 on 1 procs for 17 steps with 511 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
Loop time of 0.029846 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
427 1758.9073 -2213.3038 -2213.3038 8693.6551 -8693.6551
Loop time of 0.040437 on 1 procs for 17 steps with 511 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2080.0553 -2080.0553 15074.125 -15074.125
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
Loop time of 0.0294728 on 1 procs for 10 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
437 1805.0863 -2213.3043 -2213.3043 9007.7065 -9007.7065
Loop time of 0.0405772 on 1 procs for 17 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2081.2638 -2081.2638 14042.436 -14042.436
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
Loop time of 0.0294609 on 1 procs for 10 steps with 511 atoms
98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
447 1864.0387 -2213.3027 -2213.3027 9415.0318 -9415.0318
Loop time of 0.0397961 on 1 procs for 17 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2086.3826 -2086.3826 12732.6 -12732.6
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
Loop time of 0.0294378 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
457 1811.2834 -2213.3033 -2213.3033 9052.9429 -9052.9429
Loop time of 0.0402961 on 1 procs for 17 steps with 511 atoms
101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2088.021 -2088.021 12194.819 -12194.819
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
Loop time of 0.029784 on 1 procs for 10 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
467 1818.5868 -2213.3087 -2213.3087 9108.4247 -9108.4247
Loop time of 0.0402281 on 1 procs for 17 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2090.1574 -2090.1574 12482.544 -12482.544
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
Loop time of 0.0294659 on 1 procs for 10 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
477 1808.6901 -2213.3106 -2213.3106 9036.7014 -9036.7014
Loop time of 0.041297 on 1 procs for 17 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2091.639 -2091.639 12704.217 -12704.217
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
Loop time of 0.0297101 on 1 procs for 10 steps with 511 atoms
97.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
487 1790.8994 -2213.3084 -2213.3084 8913.5383 -8913.5383
Loop time of 0.0398121 on 1 procs for 17 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2091.9526 -2091.9526 13126.209 -13126.209
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
Loop time of 0.0294662 on 1 procs for 10 steps with 511 atoms
98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
496 1696.5225 -2213.2958 -2213.2958 8267.2037 -8267.2037
Loop time of 0.036803 on 1 procs for 16 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2085.9575 -2085.9575 13611.369 -13611.369
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
Loop time of 0.029475 on 1 procs for 10 steps with 511 atoms
101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
506 1791.4031 -2213.2998 -2213.2998 8921.5437 -8921.5437
Loop time of 0.0371771 on 1 procs for 16 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2086.194 -2086.194 12751.118 -12751.118
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
Loop time of 0.029568 on 1 procs for 10 steps with 511 atoms
98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
516 1887.0037 -2213.3023 -2213.3023 9576.2226 -9576.2226
Loop time of 0.039125 on 1 procs for 16 steps with 511 atoms
102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
410 1731.8673 -2083.4425 -2083.4425 11389.886 -11389.886
420 1660.4327 -2079.4687 -2079.4687 11511.015 -11511.015
430 1759.0932 -2086.5864 -2086.5864 11408.413 -11408.413
440 1721.5983 -2084.6374 -2084.6374 11985.809 -11985.809
450 1707.5193 -2084.1277 -2084.1277 11623.675 -11623.675
460 1800.6095 -2090.6121 -2090.6121 11136.181 -11136.181
470 1797.8055 -2090.7505 -2090.7505 11933.409 -11933.409
480 1762.791 -2088.7644 -2088.7644 11924.277 -11924.277
490 1769.3646 -2089.4768 -2089.4768 12383.777 -12383.777
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
Loop time of 0.300946 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
517 1796.2024 -2213.314 -2213.314 8954.204 -8954.204
Loop time of 0.040462 on 1 procs for 17 steps with 511 atoms
101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
500 1796.2024 -2088.9106 -2088.9106 14214.636 -14214.636
510 1830.7125 -2091.4471 -2091.4471 13343.317 -13343.317
520 1819.4922 -2091.0135 -2091.0135 12271.722 -12271.722
530 1674.2246 -2081.7209 -2081.7209 12594.259 -12594.259
540 1649.5493 -2080.2448 -2080.2448 11881.224 -11881.224
550 1681.1952 -2082.3054 -2082.3054 10319.638 -10319.638
560 1668.8912 -2081.304 -2081.304 10252.507 -10252.507
570 1695.1362 -2082.6957 -2082.6957 11316.262 -11316.262
580 1732.0768 -2084.6394 -2084.6394 12053.325 -12053.325
590 1839.7213 -2091.1499 -2091.1499 13040.925 -13040.925
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
Loop time of 0.30318 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761
Loop time of 0.038897 on 1 procs for 16 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
Loop time of 0.0291979 on 1 procs for 10 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
627 1799.8237 -2213.2987 -2213.2987 8978.9139 -8978.9139
Loop time of 0.0427098 on 1 procs for 17 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2085.281 -2085.281 13604.973 -13604.973
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
Loop time of 0.0288529 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
637 1906.3995 -2213.3008 -2213.3008 9708.7879 -9708.7879
Loop time of 0.0415099 on 1 procs for 17 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2091.8063 -2091.8063 13009.655 -13009.655
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
Loop time of 0.0292521 on 1 procs for 10 steps with 511 atoms
99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
647 1779.7062 -2213.2977 -2213.2977 8840.1839 -8840.1839
Loop time of 0.0403919 on 1 procs for 17 steps with 511 atoms
101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2090.0279 -2090.0279 12081.025 -12081.025
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
Loop time of 0.0295861 on 1 procs for 10 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
657 1829.6769 -2213.3048 -2213.3048 9180.9045 -9180.9045
Loop time of 0.0394111 on 1 procs for 17 steps with 511 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2091.557 -2091.557 12623.088 -12623.088
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
Loop time of 0.0290802 on 1 procs for 10 steps with 511 atoms
103.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
668 1743.4633 -2213.3125 -2213.3125 8590.2464 -8590.2464
Loop time of 0.0415869 on 1 procs for 18 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2087.41 -2087.41 13586.679 -13586.679
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
Loop time of 0.029424 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
677 1807.7066 -2213.299 -2213.299 9035.3853 -9035.3853
Loop time of 0.0393779 on 1 procs for 17 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2087.483 -2087.483 12581.203 -12581.203
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
Loop time of 0.029876 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
687 1782.6288 -2213.3057 -2213.3057 8859.6858 -8859.6858
Loop time of 0.0396149 on 1 procs for 17 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2085.8976 -2085.8976 11923.02 -11923.02
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
Loop time of 0.0301671 on 1 procs for 10 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
697 1750.5482 -2213.2974 -2213.2974 8635.6458 -8635.6458
Loop time of 0.040025 on 1 procs for 17 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.1704 -2082.1704 12754.803 -12754.803
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
Loop time of 0.029916 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
707 1842.7186 -2213.3026 -2213.3026 9273.0651 -9273.0651
Loop time of 0.04252 on 1 procs for 17 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5008 -2084.5008 13304.063 -13304.063
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
Loop time of 0.029835 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043
Loop time of 0.0420861 on 1 procs for 17 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
610 1804.8301 -2083.9429 -2083.9429 13918.922 -13918.922
620 1824.5017 -2084.846 -2084.846 13654.409 -13654.409
630 1842.822 -2085.6794 -2085.6794 13768.415 -13768.415
640 1814.9596 -2083.5074 -2083.5074 14168.459 -14168.459
650 1819.4706 -2083.5032 -2083.5032 14072.071 -14072.071
660 1816.5411 -2083.0222 -2083.0222 13830.284 -13830.284
670 1780.1943 -2080.3575 -2080.3575 13248.912 -13248.912
680 1738.4201 -2077.2973 -2077.2973 13096.81 -13096.81
690 1804.188 -2081.2681 -2081.2681 13080.593 -13080.593
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
Loop time of 0.302548 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
718 1826.1805 -2213.313 -2213.313 9157.1032 -9157.1032
Loop time of 0.040936 on 1 procs for 18 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
710 1791.001 -2079.6337 -2079.6337 13941.114 -13941.114
720 1825.2929 -2081.5264 -2081.5264 14189.013 -14189.013
730 1844.9903 -2082.4571 -2082.4571 14484.836 -14484.836
740 1937.1101 -2088.2419 -2088.2419 13980.352 -13980.352
750 1900.0502 -2085.6477 -2085.6477 13545.389 -13545.389
760 1871.3166 -2083.7666 -2083.7666 12927.02 -12927.02
770 1780.0217 -2077.8285 -2077.8285 13081.448 -13081.448
780 1760.316 -2076.6103 -2076.6103 12452.682 -12452.682
790 1751.5889 -2076.0594 -2076.0594 11666.796 -11666.796
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
Loop time of 0.303918 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
819 1746.8598 -2213.3104 -2213.3104 8611.661 -8611.661
Loop time of 0.0448239 on 1 procs for 19 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
800 1746.8598 -2082.6513 -2082.6513 11836.64 -11836.64
810 1806.2588 -2086.48 -2086.48 12776.945 -12776.945
820 1769.2374 -2083.923 -2083.923 13141.343 -13141.343
830 1816.5881 -2086.9169 -2086.9169 12856.159 -12856.159
840 1831.0049 -2087.7368 -2087.7368 12631.639 -12631.639
850 1841.5699 -2088.3419 -2088.3419 13006.79 -13006.79
860 1853.5917 -2089.0978 -2089.0978 13159.254 -13159.254
870 1785.8581 -2084.6609 -2084.6609 11927.883 -11927.883
880 1644.5413 -2075.3267 -2075.3267 11039.021 -11039.021
890 1677.6231 -2077.3399 -2077.3399 10152.151 -10152.151
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
Loop time of 0.30243 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
918 1765.7104 -2213.3053 -2213.3053 8742.65 -8742.65
Loop time of 0.041429 on 1 procs for 18 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
Loop time of 0.02982 on 1 procs for 10 steps with 511 atoms
100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
928 1858.0747 -2213.3113 -2213.3113 9375.3419 -9375.3419
Loop time of 0.041616 on 1 procs for 18 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2082.0116 -2082.0116 12294.04 -12294.04
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
Loop time of 0.0300789 on 1 procs for 10 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
938 1868.0697 -2213.3127 -2213.3127 9449.1082 -9449.1082
Loop time of 0.0413201 on 1 procs for 18 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2086.1433 -2086.1433 12401.251 -12401.251
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
Loop time of 0.0295901 on 1 procs for 10 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
947 1824.3517 -2213.3069 -2213.3069 9147.3767 -9147.3767
Loop time of 0.038573 on 1 procs for 17 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2087.4355 -2087.4355 12392.215 -12392.215
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
Loop time of 0.0297821 on 1 procs for 10 steps with 511 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
957 1774.4714 -2213.3003 -2213.3003 8802.6153 -8802.6153
Loop time of 0.03793 on 1 procs for 17 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.4371 -2085.4371 13158.165 -13158.165
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
Loop time of 0.0299962 on 1 procs for 10 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
968 1836.8868 -2213.3136 -2213.3136 9228.4341 -9228.4341
Loop time of 0.040817 on 1 procs for 18 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.5318 -2087.5318 12333.372 -12333.372
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
Loop time of 0.02986 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
977 1809.7159 -2213.3101 -2213.3101 9047.3044 -9047.3044
Loop time of 0.0394261 on 1 procs for 17 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2087.8455 -2087.8455 11843.521 -11843.521
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
Loop time of 0.029902 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
987 1772.607 -2213.3014 -2213.3014 8793.0459 -8793.0459
Loop time of 0.0386651 on 1 procs for 17 steps with 511 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2085.7056 -2085.7056 11818.573 -11818.573
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
Loop time of 0.03001 on 1 procs for 10 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
998 1864.1659 -2213.3132 -2213.3132 9417.9403 -9417.9403
Loop time of 0.0418279 on 1 procs for 18 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2089.5888 -2089.5888 11237.62 -11237.62
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
Loop time of 0.0299761 on 1 procs for 10 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
1008 1748.382 -2213.3108 -2213.3108 8623.1906 -8623.1906
Loop time of 0.0405629 on 1 procs for 18 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2085.8484 -2085.8484 11453.872 -11453.872
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
Loop time of 0.0296619 on 1 procs for 10 steps with 511 atoms
97.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1018 1796.6038 -2213.3039 -2213.3039 8953.0204 -8953.0204
Loop time of 0.0400882 on 1 procs for 18 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
910 1761.286 -2082.5167 -2082.5167 12563.11 -12563.11
920 1841.5421 -2087.3615 -2087.3615 13306.114 -13306.114
930 1809.8657 -2084.8087 -2084.8087 13187.1 -13187.1
940 1747.6303 -2080.2407 -2080.2407 12369.983 -12369.983
950 1734.03 -2078.8053 -2078.8053 11350.299 -11350.299
960 1756.9073 -2079.6568 -2079.6568 10578.931 -10578.931
970 1753.478 -2078.6684 -2078.6684 11349.217 -11349.217
980 1773.4979 -2079.136 -2079.136 12563.727 -12563.727
990 1831.7069 -2082.0403 -2082.0403 12869.987 -12869.987
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
Loop time of 0.305741 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879
Loop time of 0.041218 on 1 procs for 17 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1010 1898.7487 -2084.6641 -2084.6641 13570.353 -13570.353
1020 1868.5335 -2081.9467 -2081.9467 13525.02 -13525.02
1030 1860.5253 -2080.8072 -2080.8072 13272.08 -13272.08
1040 1845.6781 -2079.3069 -2079.3069 13513.108 -13513.108
1050 1815.7592 -2076.8635 -2076.8635 13430.887 -13430.887
1060 1880.7221 -2080.7275 -2080.7275 12832.005 -12832.005
1070 1832.2297 -2077.1766 -2077.1766 12952.41 -12952.41
1080 1783.5932 -2073.6699 -2073.6699 13412.567 -13412.567
1090 1845.2786 -2077.4357 -2077.4357 12588.732 -12588.732
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
Loop time of 0.30363 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309
Loop time of 0.043848 on 1 procs for 18 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
Loop time of 0.0299592 on 1 procs for 10 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
1129 1824.6131 -2213.3128 -2213.3128 9150.1514 -9150.1514
Loop time of 0.0464182 on 1 procs for 19 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2078.8292 -2078.8292 12241 -12241
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
Loop time of 0.030226 on 1 procs for 10 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
1139 1756.7324 -2213.3126 -2213.3126 8683.0206 -8683.0206
Loop time of 0.0463178 on 1 procs for 19 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.7335 -2075.7335 12947.325 -12947.325
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
Loop time of 0.0302861 on 1 procs for 10 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
1148 1776.3354 -2213.2995 -2213.2995 8810.002 -8810.002
Loop time of 0.0435228 on 1 procs for 18 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2073.8606 -2073.8606 13731.588 -13731.588
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
Loop time of 0.0298979 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
1157 1935.7181 -2213.2828 -2213.2828 9906.1205 -9906.1205
Loop time of 0.040019 on 1 procs for 17 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2082.4891 -2082.4891 12566.144 -12566.144
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
Loop time of 0.0294459 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
1170 1771.3521 -2213.3219 -2213.3219 8779.1293 -8779.1293
Loop time of 0.0457959 on 1 procs for 20 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2080.286 -2080.286 12691.52 -12691.52
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
Loop time of 0.0300479 on 1 procs for 10 steps with 511 atoms
96.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
1178 1805.6336 -2213.3022 -2213.3022 9014.9845 -9014.9845
Loop time of 0.041219 on 1 procs for 18 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2080.2654 -2080.2654 11884.83 -11884.83
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
Loop time of 0.0301321 on 1 procs for 10 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
1189 1803.6244 -2213.3084 -2213.3084 9011.195 -9011.195
Loop time of 0.0436311 on 1 procs for 19 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2080.0286 -2080.0286 11646.61 -11646.61
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
Loop time of 0.0304291 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
1200 1766.9044 -2213.3147 -2213.3147 8739.947 -8739.947
Loop time of 0.044816 on 1 procs for 20 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2077.2773 -2077.2773 12805.813 -12805.813
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
Loop time of 0.030014 on 1 procs for 10 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
1209 1807.2227 -2213.3166 -2213.3166 9029.2067 -9029.2067
Loop time of 0.0423288 on 1 procs for 19 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2077.0372 -2077.0372 12582.757 -12582.757
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
Loop time of 0.0300651 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1218 1831.2735 -2213.2823 -2213.2823 9190.3164 -9190.3164
Loop time of 0.0399771 on 1 procs for 18 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1110 1891.5075 -2081.2287 -2081.2287 13352.98 -13352.98
1120 1894.3045 -2080.3445 -2080.3445 13403.699 -13403.699
1130 1905.0375 -2079.9687 -2079.9687 13900.729 -13900.729
1140 1951.234 -2081.9396 -2081.9396 13673.179 -13673.179
1150 1890.4757 -2076.9359 -2076.9359 13861.477 -13861.477
1160 1877.249 -2075.1597 -2075.1597 12911.505 -12911.505
1170 1848.1579 -2072.3753 -2072.3753 12596.474 -12596.474
1180 1877.4767 -2073.4734 -2073.4734 12484.463 -12484.463
1190 1914.3188 -2075.1181 -2075.1181 12920.788 -12920.788
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
Loop time of 0.304605 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
1217 1843.3121 -2213.3021 -2213.3021 9272.2033 -9272.2033
Loop time of 0.0395489 on 1 procs for 17 steps with 511 atoms
101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1843.3121 -2074.1482 -2074.1482 11018.457 -11018.457
1210 1903.6131 -2077.5144 -2077.5144 12325.707 -12325.707
1220 1971.2604 -2081.4804 -2081.4804 13569.774 -13569.774
1230 1970.0814 -2081.1115 -2081.1115 14051.116 -14051.116
1240 1886.8134 -2075.5431 -2075.5431 13979.988 -13979.988
1250 1895.8245 -2076.2232 -2076.2232 12469.206 -12469.206
1260 1832.1793 -2072.2161 -2072.2161 11875.116 -11875.116
1270 1802.0928 -2070.5086 -2070.5086 12421.677 -12421.677
1280 1797.9402 -2070.5212 -2070.5212 12623.591 -12623.591
1290 1941.7414 -2080.3918 -2080.3918 12442.126 -12442.126
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
Loop time of 0.30902 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
1317 1910.6547 -2213.3047 -2213.3047 9739.1475 -9739.1475
Loop time of 0.039037 on 1 procs for 17 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1910.6547 -2068.9959 -2068.9959 11502.96 -11502.96
1310 2132.764 -2084.697 -2084.697 13034.528 -13034.528
1320 1978.4884 -2076.1426 -2076.1426 14700.359 -14700.359
1330 1953.685 -2076.4654 -2076.4654 12697.97 -12697.97
1340 1968.4127 -2079.6724 -2079.6724 10251.628 -10251.628
1350 1702.2775 -2064.1302 -2064.1302 9099.4686 -9099.4686
1360 1716.8844 -2066.5364 -2066.5364 8230.4483 -8230.4483
1370 1856.9186 -2076.9248 -2076.9248 8661.0693 -8661.0693
1380 1710.1725 -2068.1063 -2068.1063 11239.386 -11239.386
1390 1858.265 -2078.4876 -2078.4876 12628.569 -12628.569
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
Loop time of 0.305679 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1417 2158.8248 -2213.3101 -2213.3101 11445.42 -11445.42
Loop time of 0.0392349 on 1 procs for 17 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
Loop time of 0.0303359 on 1 procs for 10 steps with 511 atoms
102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
1428 1705.6898 -2213.316 -2213.316 8332.1707 -8332.1707
Loop time of 0.0422051 on 1 procs for 18 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2068.0079 -2068.0079 13270.37 -13270.37
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
Loop time of 0.0300429 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
1437 1870.8513 -2213.2954 -2213.2954 9463.8708 -9463.8708
Loop time of 0.04129 on 1 procs for 17 steps with 511 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2073.2242 -2073.2242 10913.48 -10913.48
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
Loop time of 0.0305178 on 1 procs for 10 steps with 511 atoms
98.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
1448 1727.6864 -2213.31 -2213.31 8480.0076 -8480.0076
Loop time of 0.042094 on 1 procs for 18 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2068.8973 -2068.8973 12519.85 -12519.85
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
Loop time of 0.0304291 on 1 procs for 10 steps with 511 atoms
101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
1458 1858.3909 -2213.3151 -2213.3151 9377.9472 -9377.9472
Loop time of 0.0412319 on 1 procs for 18 steps with 511 atoms
99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2073.1348 -2073.1348 12105.913 -12105.913
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
Loop time of 0.0296311 on 1 procs for 10 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
1468 1796.5538 -2213.3121 -2213.3121 8952.939 -8952.939
Loop time of 0.0432701 on 1 procs for 18 steps with 511 atoms
101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2073.2652 -2073.2652 12816.179 -12816.179
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
Loop time of 0.0299211 on 1 procs for 10 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
1477 1851.388 -2213.3031 -2213.3031 9330.3807 -9330.3807
Loop time of 0.0388832 on 1 procs for 17 steps with 511 atoms
97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.0076 -2077.0076 11100.652 -11100.652
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
Loop time of 0.0296869 on 1 procs for 10 steps with 511 atoms
101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
1488 1815.9471 -2213.3041 -2213.3041 9087.1166 -9087.1166
Loop time of 0.042115 on 1 procs for 18 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2078.4295 -2078.4295 10925.032 -10925.032
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
Loop time of 0.0300992 on 1 procs for 10 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
1498 1754.7094 -2213.313 -2213.313 8666.5397 -8666.5397
Loop time of 0.041394 on 1 procs for 18 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7674 -2075.7674 11593.763 -11593.763
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
Loop time of 0.0304661 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
1507 1871.4508 -2213.3053 -2213.3053 9468.6298 -9468.6298
Loop time of 0.0401812 on 1 procs for 17 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2080.8167 -2080.8167 10835.638 -10835.638
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
Loop time of 0.0298429 on 1 procs for 10 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229
Loop time of 0.0419621 on 1 procs for 18 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1410 1788.609 -2080.8753 -2080.8753 10356.489 -10356.489
1420 1745.5362 -2078.4312 -2078.4312 11286.316 -11286.316
1430 1820.5148 -2083.7446 -2083.7446 11050.321 -11050.321
1440 1827.1698 -2084.5747 -2084.5747 10984.256 -10984.256
1450 1785.1864 -2082.2263 -2082.2263 12099.848 -12099.848
1460 1815.2364 -2084.6366 -2084.6366 12305.499 -12305.499
1470 1839.1465 -2086.6818 -2086.6818 12401.244 -12401.244
1480 1794.6833 -2084.2631 -2084.2631 12419.134 -12419.134
1490 1783.9308 -2084.0686 -2084.0686 12377.703 -12377.703
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
Loop time of 0.301955 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1518 1821.132 -2213.3143 -2213.3143 9124.8241 -9124.8241
Loop time of 0.0416629 on 1 procs for 18 steps with 511 atoms
98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1510 1743.6416 -2082.4889 -2082.4889 11311.659 -11311.659
1520 1672.3003 -2078.2393 -2078.2393 11202.349 -11202.349
1530 1769.2218 -2084.9812 -2084.9812 10855.771 -10855.771
1540 1784.78 -2086.3266 -2086.3266 11650.177 -11650.177
1550 1703.3857 -2081.23 -2081.23 12601.92 -12601.92
1560 1815.9369 -2088.8672 -2088.8672 11234.109 -11234.109
1570 1806.8434 -2088.4955 -2088.4955 10007.662 -10007.662
1580 1660.5136 -2079.043 -2079.043 10940.08 -10940.08
1590 1751.6723 -2085.1527 -2085.1527 11107.182 -11107.182
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
Loop time of 0.299632 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1618 1788.286 -2213.3102 -2213.3102 8893.1734 -8893.1734
Loop time of 0.0414069 on 1 procs for 18 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1610 1720.969 -2083.1272 -2083.1272 12093.777 -12093.777
1620 1756.873 -2085.3941 -2085.3941 12266.174 -12266.174
1630 1812.7845 -2088.9138 -2088.9138 12163.756 -12163.756
1640 1721.0423 -2082.6487 -2082.6487 12585.907 -12585.907
1650 1746.1231 -2084.0047 -2084.0047 11575.476 -11575.476
1660 1766.0693 -2084.8867 -2084.8867 9811.3621 -9811.3621
1670 1709.7766 -2080.6266 -2080.6266 9850.6585 -9850.6585
1680 1682.4128 -2078.1023 -2078.1023 10662.786 -10662.786
1690 1769.9959 -2082.9231 -2082.9231 11573.098 -11573.098
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
Loop time of 0.301336 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1717 1804.1876 -2213.3109 -2213.3109 9007.418 -9007.418
Loop time of 0.039794 on 1 procs for 17 steps with 511 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1710 1843.0895 -2085.3283 -2085.3283 13413.242 -13413.242
1720 1911.3609 -2088.5597 -2088.5597 13951.881 -13951.881
1730 1907.8278 -2087.1661 -2087.1661 13533.28 -13533.28
1740 1906.0935 -2086.0714 -2086.0714 13307.372 -13307.372
1750 1830.4219 -2080.2708 -2080.2708 13296.417 -13296.417
1760 1793.1256 -2077.1138 -2077.1138 12112.038 -12112.038
1770 1747.3503 -2073.4207 -2073.4207 11140.744 -11140.744
1780 1761.2833 -2073.6493 -2073.6493 10208.171 -10208.171
1790 1813.5162 -2076.3801 -2076.3801 11469.244 -11469.244
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
Loop time of 0.307613 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1818 1845.1849 -2213.2978 -2213.2978 9271.5867 -9271.5867
Loop time of 0.0408769 on 1 procs for 18 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1810 1886.6907 -2079.9369 -2079.9369 12294.454 -12294.454
1820 1873.0996 -2078.5833 -2078.5833 13192.424 -13192.424
1830 1898.7407 -2079.9622 -2079.9622 13025.069 -13025.069
1840 1858.9188 -2077.1537 -2077.1537 13025.504 -13025.504
1850 1857.2846 -2076.9634 -2076.9634 13294.853 -13294.853
1860 1887.5125 -2078.966 -2078.966 12695.184 -12695.184
1870 1848.7983 -2076.5185 -2076.5185 11740.561 -11740.561
1880 1818.7496 -2074.7059 -2074.7059 11420.341 -11420.341
1890 1840.3332 -2076.3282 -2076.3282 11569.486 -11569.486
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
Loop time of 0.30849 on 1 procs for 100 steps with 511 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1919 1857.2869 -2213.3042 -2213.3042 9380.353 -9380.353
Loop time of 0.0448241 on 1 procs for 19 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1910 1828.8421 -2076.1287 -2076.1287 12918.851 -12918.851
1920 1830.3567 -2076.5813 -2076.5813 12334.784 -12334.784
1930 1827.8133 -2076.8046 -2076.8046 10672.569 -10672.569
1940 1808.7154 -2075.9565 -2075.9565 10913.531 -10913.531
1950 1827.8471 -2077.6624 -2077.6624 12188.951 -12188.951
1960 1802.1588 -2076.4404 -2076.4404 13173.806 -13173.806
1970 1801.2458 -2076.8624 -2076.8624 13512.763 -13512.763
1980 1862.3042 -2081.4078 -2081.4078 13053.204 -13053.204
1990 1889.9726 -2083.8641 -2083.8641 12502.607 -12502.607
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
Loop time of 0.303066 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293
Loop time of 0.039561 on 1 procs for 17 steps with 511 atoms
98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
Loop time of 0.029875 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
2027 1722.5252 -2213.3096 -2213.3096 8447.7008 -8447.7008
Loop time of 0.038384 on 1 procs for 17 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
Loop time of 0.0300682 on 1 procs for 10 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
2037 1778.6897 -2213.3137 -2213.3137 8832.7031 -8832.7031
Loop time of 0.0400031 on 1 procs for 17 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2078.0533 -2078.0533 13376.458 -13376.458
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
Loop time of 0.029984 on 1 procs for 10 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
2047 1926.9867 -2213.316 -2213.316 9846.0854 -9846.0854
Loop time of 0.038533 on 1 procs for 17 steps with 511 atoms
101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2087.3007 -2087.3007 12423.268 -12423.268
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
Loop time of 0.029299 on 1 procs for 10 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
2058 1827.5207 -2213.3206 -2213.3206 9164.0533 -9164.0533
Loop time of 0.040117 on 1 procs for 18 steps with 511 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
Loop time of 0.0292549 on 1 procs for 10 steps with 511 atoms
99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
2067 1770.7505 -2213.3117 -2213.3117 8775.654 -8775.654
Loop time of 0.040432 on 1 procs for 17 steps with 511 atoms
101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2089.1561 -2089.1561 12900.668 -12900.668
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
Loop time of 0.0293591 on 1 procs for 10 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919
Loop time of 0.0429721 on 1 procs for 18 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2087.0165 -2087.0165 12391.791 -12391.791
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
Loop time of 0.0294449 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
2087 1899.0534 -2213.3144 -2213.3144 9653.3508 -9653.3508
Loop time of 0.037884 on 1 procs for 17 steps with 511 atoms
97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2094.7284 -2094.7284 11831.505 -11831.505
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
Loop time of 0.029521 on 1 procs for 10 steps with 511 atoms
98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
2097 1724.0162 -2213.3144 -2213.3144 8450.47 -8450.47
Loop time of 0.039784 on 1 procs for 17 steps with 511 atoms
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2090.9029 -2090.9029 12618.621 -12618.621
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
Loop time of 0.030241 on 1 procs for 10 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
2107 1706.4586 -2213.3141 -2213.3141 8335.8386 -8335.8386
Loop time of 0.0384779 on 1 procs for 17 steps with 511 atoms
101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8758 -2085.8758 11483.06 -11483.06
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
Loop time of 0.0305171 on 1 procs for 10 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2117 1809.3191 -2213.308 -2213.308 9036.331 -9036.331
Loop time of 0.038449 on 1 procs for 17 steps with 511 atoms
98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2010 1760.5449 -2085.5241 -2085.5241 11754.382 -11754.382
2020 1666.5436 -2080.2506 -2080.2506 11515.615 -11515.615
2030 1663.0576 -2080.6821 -2080.6821 10824.548 -10824.548
2040 1732.8042 -2085.708 -2085.708 10630.198 -10630.198
2050 1826.1433 -2092.1627 -2092.1627 11816.663 -11816.663
2060 1767.5947 -2088.5402 -2088.5402 13783.354 -13783.354
2070 1724.17 -2085.8014 -2085.8014 14035.624 -14035.624
2080 1867.9046 -2095.3388 -2095.3388 12327.805 -12327.805
2090 1804.5384 -2091.2394 -2091.2394 11625.544 -11625.544
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
Loop time of 0.301955 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2117 1671.9424 -2213.3073 -2213.3073 8096.5834 -8096.5834
Loop time of 0.0394731 on 1 procs for 17 steps with 511 atoms
101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
Time step : 0.001
Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
PRD done
Loop time of 13.9182 on 1 procs for 17 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
Dephase time (%) = 2.10838 (15.1483)
Dynamics time (%) = 6.08087 (43.69)
Quench time (%) = 3.65826 (26.2839)
Comm time (%) = 1.26395 (9.08124)
Output time (%) = 0 (0)
Other time (%) = 2.12091 (15.2384)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 11.541 | 11.541 | 11.541 | 0.0 | 82.92
Neigh | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.21
Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.25
Output | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.11
Modify | 0.038244 | 0.038244 | 0.038244 | 0.0 | 0.27
Other | | 2.121 | | | 15.24
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1016 ave 1016 max 1016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13454 ave 13454 max 13454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 99
Dangerous builds = 0
Total wall time: 0:00:14
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