forked from lijiext/lammps
2184 lines
96 KiB
Groff
2184 lines
96 KiB
Groff
LAMMPS (5 Oct 2016)
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Processor partition = 3
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 2 MPI processor grid
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Created 512 atoms
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512 atoms in group Si
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1 atoms in group del
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Deleted 1 atoms, new total = 511
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Reading potential file Si.sw with DATE: 2007-06-11
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.77118
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ghost atom cutoff = 4.77118
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binsize = 2.38559, bins = 10 10 10
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Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.001
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Memory usage per processor = 2.39553 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1802.5039 -2211.666 0 -2092.8401 12351.692
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10 996.01982 -2158.3093 0 -2092.649 14285.475
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20 590.09928 -2131.1531 0 -2092.2521 12113.964
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30 1033.01 -2159.2522 0 -2091.1534 6860.4116
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40 724.76581 -2137.281 0 -2089.5025 5999.4372
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50 489.66604 -2120.8082 0 -2088.5281 6403.4234
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60 960.70653 -2150.7394 0 -2087.407 5687.324
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70 908.41498 -2145.7665 0 -2085.8813 8220.9655
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80 796.82286 -2137.1227 0 -2084.5941 11307.153
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90 1245.9045 -2164.9841 0 -2082.8507 11282.071
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100 1083.0647 -2152.0805 0 -2080.682 12015.018
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Loop time of 0.140259 on 2 procs for 100 steps with 511 atoms
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Performance: 61.600 ns/day, 0.390 hours/ns, 712.967 timesteps/s
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100.5% CPU use with 2 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.12527 | 0.13073 | 0.1362 | 1.5 | 93.21
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Neigh | 0.00081992 | 0.00083852 | 0.00085711 | 0.1 | 0.60
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Comm | 0.0017591 | 0.0072179 | 0.012677 | 6.4 | 5.15
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Output | 0.00014806 | 0.00014997 | 0.00015187 | 0.0 | 0.11
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Modify | 0.00099421 | 0.001017 | 0.0010397 | 0.1 | 0.73
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Other | | 0.0003043 | | | 0.22
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Nlocal: 255.5 ave 260 max 251 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 742.5 ave 747 max 738 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 0
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FullNghs: 6998 ave 7131 max 6865 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 13996
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Ave neighs/atom = 27.3894
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Neighbor list builds = 2
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Dangerous builds = 0
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WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216)
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.77118
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ghost atom cutoff = 4.77118
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binsize = 2.38559, bins = 10 10 10
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 5.95803 Mbytes
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Step Temp PotEng c_pe Press v_press
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100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
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110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
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114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
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Loop time of 0.0179837 on 2 procs for 14 steps with 511 atoms
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100.1% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 100
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
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Setting up Verlet run ...
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Unit style : metal
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Current step : 100
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
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110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
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Loop time of 0.014611 on 2 procs for 10 steps with 511 atoms
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102.6% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
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120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192
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125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997
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Loop time of 0.0183899 on 2 procs for 15 steps with 511 atoms
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103.3% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 110
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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110 1800 -2129.2503 -2129.2503 19385.406 -19385.406
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120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
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Loop time of 0.015249 on 2 procs for 10 steps with 511 atoms
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98.4% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
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130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772
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135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572
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Loop time of 0.0191145 on 2 procs for 15 steps with 511 atoms
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102.0% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 120
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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120 1800 -2119.9674 -2119.9674 20110.534 -20110.534
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130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
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Loop time of 0.0152631 on 2 procs for 10 steps with 511 atoms
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98.3% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
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140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192
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146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448
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Loop time of 0.0205219 on 2 procs for 16 steps with 511 atoms
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99.9% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 130
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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130 1800 -2112.603 -2112.603 19926.642 -19926.642
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140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
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Loop time of 0.015465 on 2 procs for 10 steps with 511 atoms
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100.2% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
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150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577
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156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873
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Loop time of 0.0204725 on 2 procs for 16 steps with 511 atoms
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100.1% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 140
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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140 1800 -2110.213 -2110.213 20210.589 -20210.589
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150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
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Loop time of 0.0157099 on 2 procs for 10 steps with 511 atoms
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98.6% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
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160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257
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165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643
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Loop time of 0.0178406 on 2 procs for 15 steps with 511 atoms
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100.9% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 150
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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150 1800 -2110.1993 -2110.1993 19639.197 -19639.197
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160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
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Loop time of 0.0154055 on 2 procs for 10 steps with 511 atoms
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100.6% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
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170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981
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176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559
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Loop time of 0.0195124 on 2 procs for 16 steps with 511 atoms
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94.8% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 160
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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160 1800 -2102.4671 -2102.4671 19921.052 -19921.052
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170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
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Loop time of 0.0158595 on 2 procs for 10 steps with 511 atoms
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97.7% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
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180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336
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186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766
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Loop time of 0.0195515 on 2 procs for 16 steps with 511 atoms
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94.6% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 170
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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170 1800 -2106.7949 -2106.7949 18504.624 -18504.624
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180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
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Loop time of 0.0159271 on 2 procs for 10 steps with 511 atoms
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97.3% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
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190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486
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196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396
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Loop time of 0.0197616 on 2 procs for 16 steps with 511 atoms
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98.7% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 180
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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180 1800 -2100.5113 -2100.5113 18420.209 -18420.209
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190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
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Loop time of 0.015925 on 2 procs for 10 steps with 511 atoms
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100.5% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
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200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155
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206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08
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Loop time of 0.0195639 on 2 procs for 16 steps with 511 atoms
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97.1% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 190
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
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200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
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Loop time of 0.0159276 on 2 procs for 10 steps with 511 atoms
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97.3% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
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216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98
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Loop time of 0.0197699 on 2 procs for 16 steps with 511 atoms
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98.6% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up Verlet run ...
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Unit style : metal
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Current step : 190
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Time step : 0.001
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Memory usage per processor = 5.70803 Mbytes
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Step Temp PotEng c_pe Press v_press
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190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
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200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
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Loop time of 0.0159428 on 2 procs for 10 steps with 511 atoms
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|
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97.2% CPU use with 2 MPI tasks x no OpenMP threads
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Setting up cg style minimization ...
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|
Unit style : metal
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Memory usage per processor = 6.83303 Mbytes
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Step Temp PotEng c_pe Press v_press
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200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
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216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989
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Loop time of 0.0204897 on 2 procs for 16 steps with 511 atoms
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|
|
100.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
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|
Current step : 100
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|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
100 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
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|
110 1869.1073 -2096.1702 -2096.1702 18853.509 -18853.509
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|
120 1721.4596 -2085.3361 -2085.3361 17693.524 -17693.524
|
|
130 1683.0639 -2081.7398 -2081.7398 16055.128 -16055.128
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|
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
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|
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
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|
Loop time of 0.164373 on 2 procs for 100 steps with 511 atoms
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|
|
|
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
|
|
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 0.0220006 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 : 200
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|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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
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|
280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641
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|
290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755
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|
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
|
|
Loop time of 0.162136 on 2 procs for 100 steps with 511 atoms
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|
|
|
99.9% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
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|
Memory usage per processor = 6.83303 Mbytes
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|
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 0.020499 on 2 procs for 16 steps with 511 atoms
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|
|
|
102.4% 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 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 0.166713 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
|
|
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 0.022706 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 : 400
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 = 5.70803 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 0.0164499 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.3% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0229044 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 -2080.0553 -2080.0553 15074.125 -15074.125
|
|
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
|
|
Loop time of 0.0157659 on 2 procs for 10 steps with 511 atoms
|
|
|
|
98.3% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.022839 on 2 procs for 17 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 : 420
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159628 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
|
|
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 0.0221155 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 : 430
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159974 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
|
|
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 0.0228176 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 : 440
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016106 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
|
|
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 0.0228524 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 : 450
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015883 on 2 procs for 10 steps with 511 atoms
|
|
|
|
100.7% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0235381 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.9% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 460
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0160849 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
|
|
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 0.0226779 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 : 470
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0157865 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
|
|
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 0.0203841 on 2 procs for 16 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 : 480
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0160241 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
|
|
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 0.0214276 on 2 procs for 16 steps with 511 atoms
|
|
|
|
102.7% 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 -2086.194 -2086.194 12751.118 -12751.118
|
|
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
|
|
Loop time of 0.0161066 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
|
|
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 0.0224831 on 2 procs for 16 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 : 400
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.164969 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
|
|
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 0.023618 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.6% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 500
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.167378 on 2 procs for 100 steps with 511 atoms
|
|
|
|
100.1% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
|
|
616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761
|
|
Loop time of 0.0221071 on 2 procs for 16 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 : 600
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 = 5.70803 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 0.0154324 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.2% 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
|
|
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 0.0238576 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 : 610
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0154254 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.2% 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
|
|
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 0.0234131 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 : 620
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0158505 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
|
|
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 0.0229505 on 2 procs for 17 steps with 511 atoms
|
|
|
|
100.2% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 630
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0162294 on 2 procs for 10 steps with 511 atoms
|
|
|
|
98.6% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0223811 on 2 procs for 17 steps with 511 atoms
|
|
|
|
102.7% 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 -2091.557 -2091.557 12623.088 -12623.088
|
|
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
|
|
Loop time of 0.015798 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
|
|
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 0.0236833 on 2 procs for 18 steps with 511 atoms
|
|
|
|
99.2% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 650
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
650 1800 -2087.41 -2087.41 13586.679 -13586.679
|
|
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
|
|
Loop time of 0.0160608 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
|
|
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 0.0222125 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 : 660
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0160315 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
|
|
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 0.022137 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 : 670
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016055 on 2 procs for 10 steps with 511 atoms
|
|
|
|
96.5% 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
|
|
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 0.022373 on 2 procs for 17 steps with 511 atoms
|
|
|
|
96.1% 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 -2082.1704 -2082.1704 12754.803 -12754.803
|
|
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
|
|
Loop time of 0.0158465 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
|
|
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 0.0237141 on 2 procs for 17 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 : 690
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159156 on 2 procs for 10 steps with 511 atoms
|
|
|
|
100.5% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
|
|
717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043
|
|
Loop time of 0.0234549 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 : 600
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.167212 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
|
|
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 0.0235814 on 2 procs for 18 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 : 700
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.164038 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
|
|
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 0.0255235 on 2 procs for 19 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 : 800
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.162488 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
|
|
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 0.0227835 on 2 procs for 18 steps with 511 atoms
|
|
|
|
100.9% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 900
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
900 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 = 5.70803 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 0.015763 on 2 procs for 10 steps with 511 atoms
|
|
|
|
98.3% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.023168 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 : 910
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159235 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
|
|
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 0.023262 on 2 procs for 18 steps with 511 atoms
|
|
|
|
101.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 920
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0156441 on 2 procs for 10 steps with 511 atoms
|
|
|
|
102.3% 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
|
|
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 0.0215214 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 : 930
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015964 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
|
|
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 0.0210805 on 2 procs for 17 steps with 511 atoms
|
|
|
|
99.6% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 940
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159912 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
|
|
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 0.0226896 on 2 procs for 18 steps with 511 atoms
|
|
|
|
99.1% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 950
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0159135 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
|
|
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 0.0219334 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 : 960
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016155 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
|
|
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 0.021307 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 : 970
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0158045 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
|
|
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 0.0233786 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 : 980
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016134 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
|
|
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 0.0224226 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 : 990
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0156856 on 2 procs for 10 steps with 511 atoms
|
|
|
|
102.0% 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
|
|
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 0.0221995 on 2 procs for 18 steps with 511 atoms
|
|
|
|
99.1% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 900
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.166276 on 2 procs for 100 steps with 511 atoms
|
|
|
|
99.8% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
|
|
1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879
|
|
Loop time of 0.0230896 on 2 procs for 17 steps with 511 atoms
|
|
|
|
99.6% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1000
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.163412 on 2 procs for 100 steps with 511 atoms
|
|
|
|
100.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
|
|
1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309
|
|
Loop time of 0.024353 on 2 procs for 18 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 : 1100
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 = 5.70803 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 0.0163569 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
|
|
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 0.0257725 on 2 procs for 19 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 : 1110
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016238 on 2 procs for 10 steps with 511 atoms
|
|
|
|
98.5% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0254591 on 2 procs for 19 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 : 1120
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0161216 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
|
|
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 0.0240735 on 2 procs for 18 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 : 1130
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0157355 on 2 procs for 10 steps with 511 atoms
|
|
|
|
101.7% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0221119 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.7% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1140
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015692 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
|
|
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 0.0250825 on 2 procs for 20 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 : 1150
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0157707 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
|
|
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 0.0225914 on 2 procs for 18 steps with 511 atoms
|
|
|
|
101.8% 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 -2080.2654 -2080.2654 11884.83 -11884.83
|
|
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
|
|
Loop time of 0.0160296 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
|
|
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 0.0239071 on 2 procs for 19 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 : 1170
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0160121 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
|
|
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 0.024729 on 2 procs for 20 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 : 1180
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0158939 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.5% 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
|
|
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 0.0232291 on 2 procs for 19 steps with 511 atoms
|
|
|
|
99.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1190
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016293 on 2 procs for 10 steps with 511 atoms
|
|
|
|
104.3% 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
|
|
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 0.021831 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 : 1100
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.167132 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
|
|
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 0.022436 on 2 procs for 17 steps with 511 atoms
|
|
|
|
98.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1200
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.167276 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
|
|
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 0.021559 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 : 1300
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.163433 on 2 procs for 100 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
|
|
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 0.0222476 on 2 procs for 17 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 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 = 5.70803 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 0.0160284 on 2 procs for 10 steps with 511 atoms
|
|
|
|
102.9% 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
|
|
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 0.0235891 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 : 1410
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015973 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
|
|
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 0.022995 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 : 1420
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0161054 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
|
|
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 0.0236845 on 2 procs for 18 steps with 511 atoms
|
|
|
|
101.3% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1430
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.016072 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
|
|
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 0.0230874 on 2 procs for 18 steps with 511 atoms
|
|
|
|
97.4% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1440
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015717 on 2 procs for 10 steps with 511 atoms
|
|
|
|
101.8% 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
|
|
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 0.024749 on 2 procs for 18 steps with 511 atoms
|
|
|
|
99.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1450
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0158908 on 2 procs for 10 steps with 511 atoms
|
|
|
|
100.7% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0220716 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 : 1460
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0160835 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
|
|
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 0.0238525 on 2 procs for 18 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 : 1470
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0162506 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
|
|
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 0.0234995 on 2 procs for 18 steps with 511 atoms
|
|
|
|
102.1% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1480
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0161455 on 2 procs for 10 steps with 511 atoms
|
|
|
|
102.2% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.022603 on 2 procs for 17 steps with 511 atoms
|
|
|
|
97.3% 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 -2080.8167 -2080.8167 10835.638 -10835.638
|
|
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
|
|
Loop time of 0.0158989 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.5% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
|
|
1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229
|
|
Loop time of 0.0240165 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 : 1400
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.167988 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
|
|
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 0.024142 on 2 procs for 18 steps with 511 atoms
|
|
|
|
99.4% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1500
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.162614 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
|
|
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 0.023011 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 : 1600
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.163044 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
|
|
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 0.0227906 on 2 procs for 17 steps with 511 atoms
|
|
|
|
100.9% 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 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 0.169886 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
|
|
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 0.0237851 on 2 procs for 18 steps with 511 atoms
|
|
|
|
96.7% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1800
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.168239 on 2 procs for 100 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
|
|
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 0.0252481 on 2 procs for 19 steps with 511 atoms
|
|
|
|
101.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 1900
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.162238 on 2 procs for 100 steps with 511 atoms
|
|
|
|
99.8% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
|
|
2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293
|
|
Loop time of 0.0230834 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.8% 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 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 = 5.70803 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 0.016295 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
|
|
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 0.0218215 on 2 procs for 17 steps with 511 atoms
|
|
|
|
100.8% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 2010
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811
|
|
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
|
|
Loop time of 0.016143 on 2 procs for 10 steps with 511 atoms
|
|
|
|
102.2% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
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 0.0232656 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.0% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 2020
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015857 on 2 procs for 10 steps with 511 atoms
|
|
|
|
104.0% 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
|
|
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 0.0220056 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 : 2030
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0155137 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
|
|
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 0.0254965 on 2 procs for 18 steps with 511 atoms
|
|
|
|
96.1% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 2040
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507
|
|
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
|
|
Loop time of 0.0156324 on 2 procs for 10 steps with 511 atoms
|
|
|
|
105.5% 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
|
|
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 0.0232944 on 2 procs for 17 steps with 511 atoms
|
|
|
|
100.9% 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 -2089.1561 -2089.1561 12900.668 -12900.668
|
|
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
|
|
Loop time of 0.0155129 on 2 procs for 10 steps with 511 atoms
|
|
|
|
93.5% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up cg style minimization ...
|
|
Unit style : metal
|
|
Memory usage per processor = 6.83303 Mbytes
|
|
Step Temp PotEng c_pe Press v_press
|
|
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
|
|
2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919
|
|
Loop time of 0.0245136 on 2 procs for 18 steps with 511 atoms
|
|
|
|
97.9% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 2060
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.015521 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
|
|
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 0.021435 on 2 procs for 17 steps with 511 atoms
|
|
|
|
102.6% CPU use with 2 MPI tasks x no OpenMP threads
|
|
Setting up Verlet run ...
|
|
Unit style : metal
|
|
Current step : 2070
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 0.0157094 on 2 procs for 10 steps with 511 atoms
|
|
|
|
101.8% 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
|
|
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 0.022583 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.8% 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 -2090.9029 -2090.9029 12618.621 -12618.621
|
|
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
|
|
Loop time of 0.016016 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
|
|
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 0.0218036 on 2 procs for 17 steps with 511 atoms
|
|
|
|
96.3% 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 -2085.8758 -2085.8758 11483.06 -11483.06
|
|
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
|
|
Loop time of 0.0163834 on 2 procs for 10 steps with 511 atoms
|
|
|
|
97.6% 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
|
|
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 0.0217481 on 2 procs for 17 steps with 511 atoms
|
|
|
|
96.5% 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 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 0.164719 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
|
|
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 0.0228951 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 : 2100
|
|
Time step : 0.001
|
|
Memory usage per processor = 5.70803 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 7.42887 on 2 procs for 17 steps with 511 atoms
|
|
|
|
101.9% CPU use with 2 MPI tasks x no OpenMP threads
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 1.12797 (15.1836)
|
|
Dynamics time (%) = 3.30556 (44.4962)
|
|
Quench time (%) = 2.05453 (27.656)
|
|
Comm time (%) = 0.490573 (6.60361)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 0.998478 (13.4405)
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 5.8405 | 5.9632 | 6.0858 | 5.0 | 80.27
|
|
Neigh | 0.089076 | 0.090338 | 0.0916 | 0.4 | 1.22
|
|
Comm | 0.20576 | 0.33086 | 0.45596 | 21.7 | 4.45
|
|
Output | 0.017923 | 0.018048 | 0.018173 | 0.1 | 0.24
|
|
Modify | 0.027124 | 0.027993 | 0.028862 | 0.5 | 0.38
|
|
Other | | 0.9985 | | | 13.44
|
|
|
|
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 = 99
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:07
|