ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

dated example files

Browse Source
This commit is contained in:
Steve Plimpton
2022-06-17 11:00:59 -06:00
parent 1f35065afc
commit db3363649a
73 changed files with 29906 additions and 23 deletions
Download Patch File Download Diff File Expand all files Collapse all files

77
examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 Normal file
View File

@ -0,0 +1,77 @@
LAMMPS (2 Jun 2022)
LAMMPS (2 Jun 2022)
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
1 by 1 by 1 MPI processor grid
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
create_atoms CPU = 0.000 seconds
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
1 by 1 by 1 MPI processor grid
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
create_atoms CPU = 0.001 seconds
Setting up Verlet run ...
Unit style : lj
Current step : 0
Time step : 0.005
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 6 6 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : lj
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -6.7733681 0 -6.7733681 -6.2353173
Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 0 0 2.15568 1.2132167
1 0 -6.7699814 0 -6.7699814 -6.2120481
Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
1 1.4377309 0 0 2.1522832 1.211305
2 0 -6.7596844 0 -6.7596844 -6.1418368
Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
2 1.430825 0 0 2.141945 1.2054866
3 0 -6.7420029 0 -6.7420029 -6.0231905
Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
3 1.4189655 0 0 2.1241913 1.1954949
4 0 -6.7161132 0 -6.7161132 -5.8534999
Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
4 1.4016029 0 0 2.0981995 1.1808667
5 0 -6.6808361 0 -6.6808361 -5.6291449
Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
5 1.3779738 0 0 2.0628267 1.1609589
6 0 -6.6344152 0 -6.6344152 -5.3453369
Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
6 1.3471497 0 0 2.016683 1.1349892
7 0 -6.5752633 0 -6.5752633 -4.9977496
Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
7 1.3081237 0 0 1.9582612 1.1021094
8 0 -6.502724 0 -6.502724 -4.5844158
Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
8 1.2599751 0 0 1.8861828 1.0615437
9 0 -6.4153971 0 -6.4153971 -4.103842
Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
9 1.2021373 0 0 1.7995995 1.0128146
10 0 -6.3153532 0 -6.3153532 -3.5633405
Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
10 1.1347688 0 0 1.6987489 0.95605588
Total wall time: 0:00:00
Total wall time: 0:00:00