78 lines
4.5 KiB
Groff
78 lines
4.5 KiB
Groff
LAMMPS (2 Jun 2022)
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LAMMPS (2 Jun 2022)
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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1 by 1 by 1 MPI processor grid
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Created 500 atoms
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using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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create_atoms CPU = 0.000 seconds
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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1 by 1 by 1 MPI processor grid
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Created 500 atoms
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using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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create_atoms CPU = 0.001 seconds
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Setting up Verlet run ...
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Unit style : lj
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Current step : 0
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Time step : 0.005
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Setting up Verlet run ...
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Unit style : lj
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Current step : 0
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -6.7733681 0 -6.7733681 -6.2353173
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Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
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Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 0 0 2.15568 1.2132167
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1 0 -6.7699814 0 -6.7699814 -6.2120481
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Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
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1 1.4377309 0 0 2.1522832 1.211305
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2 0 -6.7596844 0 -6.7596844 -6.1418368
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Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
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2 1.430825 0 0 2.141945 1.2054866
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3 0 -6.7420029 0 -6.7420029 -6.0231905
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Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
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3 1.4189655 0 0 2.1241913 1.1954949
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4 0 -6.7161132 0 -6.7161132 -5.8534999
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Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
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4 1.4016029 0 0 2.0981995 1.1808667
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5 0 -6.6808361 0 -6.6808361 -5.6291449
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Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
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5 1.3779738 0 0 2.0628267 1.1609589
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6 0 -6.6344152 0 -6.6344152 -5.3453369
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Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
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6 1.3471497 0 0 2.016683 1.1349892
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7 0 -6.5752633 0 -6.5752633 -4.9977496
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Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
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7 1.3081237 0 0 1.9582612 1.1021094
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8 0 -6.502724 0 -6.502724 -4.5844158
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Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
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8 1.2599751 0 0 1.8861828 1.0615437
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9 0 -6.4153971 0 -6.4153971 -4.103842
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Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
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9 1.2021373 0 0 1.7995995 1.0128146
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10 0 -6.3153532 0 -6.3153532 -3.5633405
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Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
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10 1.1347688 0 0 1.6987489 0.95605588
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Total wall time: 0:00:00
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Total wall time: 0:00:00
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