Skip to content
Snippets Groups Projects
Commit 02e65900 authored by Tonnam Balankura's avatar Tonnam Balankura
Browse files

add example log file generated from 17Nov16 version of lammps, make minimize... 

add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in
parent 343c9eda
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
examples/USER/misc/momb/log.momb 0 → 100644
+ 325
− 0
View file @ 02e65900
LAMMPS (17 Nov 2016)
using 1 OpenMP thread(s) per MPI task
# ----------------- Settings Section -----------------
units metal
boundary p p p
neigh_modify delay 0 every 1 check yes
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5
kspace_style pppm 1e-4
# ----------------- Atom Definition Section -----------------
read_data system.data
orthogonal box = (0 0 0) to (53.6198 53.6198 160)
1 by 1 by 1 MPI processor grid
reading atoms ...
18146 atoms
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
13 = max dihedrals/atom
scanning impropers ...
1 = max impropers/atom
reading bonds ...
12694 bonds
reading angles ...
19786 angles
reading dihedrals ...
29690 dihedrals
reading impropers ...
5 impropers
4 = max # of 1-2 neighbors
8 = max # of 1-3 neighbors
20 = max # of 1-4 neighbors
23 = max # of special neighbors
pair_coeff * * eam/fs Ag_O1X5.5_O2X0.55.eam.fs NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL O1 NULL NULL NULL O2 Ag
pair_coeff 1*4 16 morse 0.00480 1.30 1.94 # HGA1, HGA2, HGA3
pair_coeff 5 16 morse 0.00722 1.14 4.85 # CG2R53
pair_coeff 6*8 16 morse 0.00244 1.01 4.92 # CG311, CG321, CG331
pair_coeff 9 16 morse 0.00230 1.03 4.92 # CG3C52
pair_coeff 10 16 morse 0.00492 1.76 3.26 # NG2R53
pair_coeff 11 16 morse 0.00325 3.34 2.65 # OG2D1
pair_coeff 12 16 morse 0.00480 1.30 1.94 # HCA2
pair_coeff 13 16 morse 0.00448 1.06 2.13 # HCP1
pair_coeff 14 16 morse 0.00216 1.26 4.99 # CC32A
pair_coeff 15 16 morse 0.00217 2.09 3.43 # OC311
pair_coeff 1*4 16 momb 0.0 1.0 1.0 10.2847 2.361 # H
pair_coeff 5*9 16 momb 0.0 1.0 1.0 36.3619 2.812 # C
pair_coeff 10 16 momb 0.0 1.0 1.0 30.4846 2.757 # N
pair_coeff 11 16 momb 0.0 1.0 1.0 22.9973 2.702 # O
pair_coeff 12 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCA2
pair_coeff 13 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCP1
pair_coeff 14 16 momb 0.0 1.0 1.0 36.3619 2.812 # CC32A
pair_coeff 15 16 momb 0.0 1.0 1.0 22.9973 2.702 # OC311
# arithmetic mixing for CHARMM pair coeffs
pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2
pair_coeff 1 2 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HRA2 HGA1
pair_coeff 1 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HGA2
pair_coeff 1 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HRA2 HGA3
pair_coeff 1 5 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #HRA2 CG2R53
pair_coeff 1 6 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #HRA2 CG311
pair_coeff 1 7 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HRA2 CG321
pair_coeff 1 8 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #HRA2 CG331
pair_coeff 1 9 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #HRA2 CG3C52
pair_coeff 1 10 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #HRA2 NG2R53
pair_coeff 1 11 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #HRA2 OG2D1
pair_coeff 1 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HCA2
pair_coeff 1 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HRA2 HCP1
pair_coeff 1 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HRA2 CC32A
pair_coeff 1 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HRA2 OC311
pair_coeff 2 2 lj/charmm/coul/long 0.001950 2.387609 0.001950 2.387609 #HGA1 HGA1
pair_coeff 2 3 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HGA2
pair_coeff 2 4 lj/charmm/coul/long 0.001424 2.387609 0.001424 2.387609 #HGA1 HGA3
pair_coeff 2 5 lj/charmm/coul/long 0.001302 3.153782 0.001302 3.153782 #HGA1 CG2R53
pair_coeff 2 6 lj/charmm/coul/long 0.001646 2.975602 0.000916 2.886512 #HGA1 CG311
pair_coeff 2 7 lj/charmm/coul/long 0.002177 2.984511 0.000916 2.886512 #HGA1 CG321
pair_coeff 2 8 lj/charmm/coul/long 0.002567 3.020147 0.000916 2.886512 #HGA1 CG331
pair_coeff 2 9 lj/charmm/coul/long 0.002252 2.993420 0.000916 2.886512 #HGA1 CG3C52
pair_coeff 2 10 lj/charmm/coul/long 0.004112 2.841967 0.004112 2.841967 #HGA1 NG2R53
pair_coeff 2 11 lj/charmm/coul/long 0.003184 2.708333 0.003184 2.441063 #HGA1 OG2D1
pair_coeff 2 12 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HCA2
pair_coeff 2 13 lj/charmm/coul/long 0.001970 1.393811 0.001970 1.393811 #HGA1 HCP1
pair_coeff 2 14 lj/charmm/coul/long 0.002177 2.984511 0.000916 2.886512 #HGA1 CC32A
pair_coeff 2 15 lj/charmm/coul/long 0.004030 2.766240 0.004030 2.766240 #HGA1 OC311
pair_coeff 3 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HGA2 HGA2
pair_coeff 3 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HGA2 HGA3
pair_coeff 3 5 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #HGA2 CG2R53
pair_coeff 3 6 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #HGA2 CG311
pair_coeff 3 7 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HGA2 CG321
pair_coeff 3 8 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #HGA2 CG331
pair_coeff 3 9 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #HGA2 CG3C52
pair_coeff 3 10 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #HGA2 NG2R53
pair_coeff 3 11 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #HGA2 OG2D1
pair_coeff 3 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HGA2 HCA2
pair_coeff 3 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HGA2 HCP1
pair_coeff 3 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HGA2 CC32A
pair_coeff 3 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HGA2 OC311
pair_coeff 4 4 lj/charmm/coul/long 0.001040 2.387609 0.001040 2.387609 #HGA3 HGA3
pair_coeff 4 5 lj/charmm/coul/long 0.000951 3.153782 0.000951 3.153782 #HGA3 CG2R53
pair_coeff 4 6 lj/charmm/coul/long 0.001202 2.975602 0.000669 2.886512 #HGA3 CG311
pair_coeff 4 7 lj/charmm/coul/long 0.001590 2.984511 0.000669 2.886512 #HGA3 CG321
pair_coeff 4 8 lj/charmm/coul/long 0.001875 3.020147 0.000669 2.886512 #HGA3 CG331
pair_coeff 4 9 lj/charmm/coul/long 0.001644 2.993420 0.000669 2.886512 #HGA3 CG3C52
pair_coeff 4 10 lj/charmm/coul/long 0.003003 2.841967 0.003003 2.841967 #HGA3 NG2R53
pair_coeff 4 11 lj/charmm/coul/long 0.002326 2.708333 0.002326 2.441063 #HGA3 OG2D1
pair_coeff 4 12 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HGA3 HCA2
pair_coeff 4 13 lj/charmm/coul/long 0.001439 1.393811 0.001439 1.393811 #HGA3 HCP1
pair_coeff 4 14 lj/charmm/coul/long 0.001590 2.984511 0.000669 2.886512 #HGA3 CC32A
pair_coeff 4 15 lj/charmm/coul/long 0.002943 2.766240 0.002943 2.766240 #HGA3 OC311
pair_coeff 5 5 lj/charmm/coul/long 0.000870 3.919954 0.000870 3.919954 #CG2R53CG2R53
pair_coeff 5 6 lj/charmm/coul/long 0.001100 3.741775 0.000612 3.652685 #CG2R53CG311
pair_coeff 5 7 lj/charmm/coul/long 0.001454 3.750684 0.000612 3.652685 #CG2R53CG321
pair_coeff 5 8 lj/charmm/coul/long 0.001715 3.786320 0.000612 3.652685 #CG2R53CG331
pair_coeff 5 9 lj/charmm/coul/long 0.001504 3.759593 0.000612 3.652685 #CG2R53CG3C52
pair_coeff 5 10 lj/charmm/coul/long 0.002746 3.608140 0.002746 3.608140 #CG2R53NG2R53
pair_coeff 5 11 lj/charmm/coul/long 0.002127 3.474505 0.002127 3.207235 #CG2R53OG2D1
pair_coeff 5 12 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #CG2R53HCA2
pair_coeff 5 13 lj/charmm/coul/long 0.001316 2.159984 0.001316 2.159984 #CG2R53HCP1
pair_coeff 5 14 lj/charmm/coul/long 0.001454 3.750684 0.000612 3.652685 #CG2R53CC32A
pair_coeff 5 15 lj/charmm/coul/long 0.002692 3.532413 0.002692 3.532413 #CG2R53OC311
pair_coeff 6 6 lj/charmm/coul/long 0.001390 3.563595 0.000430 3.385415 #CG311 CG311
pair_coeff 6 7 lj/charmm/coul/long 0.001838 3.572504 0.000430 3.385415 #CG311 CG321
pair_coeff 6 8 lj/charmm/coul/long 0.002168 3.608140 0.000430 3.385415 #CG311 CG331
pair_coeff 6 9 lj/charmm/coul/long 0.001901 3.581413 0.000430 3.385415 #CG311 CG3C52
pair_coeff 6 10 lj/charmm/coul/long 0.003471 3.429960 0.001931 3.340870 #CG311 NG2R53
pair_coeff 6 11 lj/charmm/coul/long 0.002688 3.296326 0.001495 2.939966 #CG311 OG2D1
pair_coeff 6 12 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #CG311 HCA2
pair_coeff 6 13 lj/charmm/coul/long 0.001663 1.981804 0.000925 1.892714 #CG311 HCP1
pair_coeff 6 14 lj/charmm/coul/long 0.001838 3.572504 0.000430 3.385415 #CG311 CC32A
pair_coeff 6 15 lj/charmm/coul/long 0.003403 3.354233 0.001893 3.265143 #CG311 OC311
pair_coeff 7 7 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CG321 CG321
pair_coeff 7 8 lj/charmm/coul/long 0.002866 3.617049 0.000430 3.385415 #CG321 CG331
pair_coeff 7 9 lj/charmm/coul/long 0.002514 3.590322 0.000430 3.385415 #CG321 CG3C52
pair_coeff 7 10 lj/charmm/coul/long 0.004590 3.438869 0.001931 3.340870 #CG321 NG2R53
pair_coeff 7 11 lj/charmm/coul/long 0.003555 3.305235 0.001495 2.939966 #CG321 OG2D1
pair_coeff 7 12 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #CG321 HCA2
pair_coeff 7 13 lj/charmm/coul/long 0.002199 1.990713 0.000925 1.892714 #CG321 HCP1
pair_coeff 7 14 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CG321 CC32A
pair_coeff 7 15 lj/charmm/coul/long 0.004499 3.363142 0.001893 3.265143 #CG321 OC311
pair_coeff 8 8 lj/charmm/coul/long 0.003380 3.652685 0.000430 3.385415 #CG331 CG331
pair_coeff 8 9 lj/charmm/coul/long 0.002964 3.625958 0.000430 3.385415 #CG331 CG3C52
pair_coeff 8 10 lj/charmm/coul/long 0.005413 3.474505 0.001931 3.340870 #CG331 NG2R53
pair_coeff 8 11 lj/charmm/coul/long 0.004192 3.340871 0.001495 2.939966 #CG331 OG2D1
pair_coeff 8 12 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #CG331 HCA2
pair_coeff 8 13 lj/charmm/coul/long 0.002593 2.026349 0.000925 1.892714 #CG331 HCP1
pair_coeff 8 14 lj/charmm/coul/long 0.002866 3.617049 0.000430 3.385415 #CG331 CC32A
pair_coeff 8 15 lj/charmm/coul/long 0.005306 3.398778 0.001893 3.265143 #CG331 OC311
pair_coeff 9 9 lj/charmm/coul/long 0.002600 3.599231 0.000430 3.385415 #CG3C52CG3C52
pair_coeff 9 10 lj/charmm/coul/long 0.004748 3.447778 0.001931 3.340870 #CG3C52NG2R53
pair_coeff 9 11 lj/charmm/coul/long 0.003677 3.314144 0.001495 2.939966 #CG3C52OG2D1
pair_coeff 9 12 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #CG3C52HCA2
pair_coeff 9 13 lj/charmm/coul/long 0.002275 1.999622 0.000925 1.892714 #CG3C52HCP1
pair_coeff 9 14 lj/charmm/coul/long 0.002514 3.590322 0.000430 3.385415 #CG3C52CC32A
pair_coeff 9 15 lj/charmm/coul/long 0.004654 3.372051 0.001893 3.265143 #CG3C52OC311
pair_coeff 10 10 lj/charmm/coul/long 0.008670 3.296325 0.008670 3.296325 #NG2R53NG2R53
pair_coeff 10 11 lj/charmm/coul/long 0.006714 3.162691 0.006714 2.895421 #NG2R53OG2D1
pair_coeff 10 12 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #NG2R53HCA2
pair_coeff 10 13 lj/charmm/coul/long 0.004154 1.848169 0.004154 1.848169 #NG2R53HCP1
pair_coeff 10 14 lj/charmm/coul/long 0.004590 3.438869 0.001931 3.340870 #NG2R53CC32A
pair_coeff 10 15 lj/charmm/coul/long 0.008498 3.220598 0.008498 3.220598 #NG2R53OC311
pair_coeff 11 11 lj/charmm/coul/long 0.005200 3.029056 0.005200 2.494516 #OG2D1 OG2D1
pair_coeff 11 12 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #OG2D1 HCA2
pair_coeff 11 13 lj/charmm/coul/long 0.003217 1.714535 0.003217 1.447265 #OG2D1 HCP1
pair_coeff 11 14 lj/charmm/coul/long 0.003555 3.305235 0.001495 2.939966 #OG2D1 CC32A
pair_coeff 11 15 lj/charmm/coul/long 0.006581 3.086964 0.006581 2.819694 #OG2D1 OC311
pair_coeff 12 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HCA2 HCA2
pair_coeff 12 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HCA2 HCP1
pair_coeff 12 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HCA2 CC32A
pair_coeff 12 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HCA2 OC311
pair_coeff 13 13 lj/charmm/coul/long 0.001990 0.400014 0.001990 0.400014 #HCP1 HCP1
pair_coeff 13 14 lj/charmm/coul/long 0.002199 1.990713 0.000925 1.892714 #HCP1 CC32A
pair_coeff 13 15 lj/charmm/coul/long 0.004071 1.772443 0.004071 1.772443 #HCP1 OC311
pair_coeff 14 14 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CC32A CC32A
pair_coeff 14 15 lj/charmm/coul/long 0.004499 3.363142 0.001893 3.265143 #CC32A OC311
pair_coeff 15 15 lj/charmm/coul/long 0.008330 3.144872 0.008330 3.144872 #OC311 OC311
special_bonds charmm
# ----------------- Run Section -----------------
timestep 0.001
restart 2000 NVT.restart.1_dup NVT.restart.1
minimize 1.0e-3 1.0e-5 1000 10000
PPPM initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
G vector (1/distance) = 0.187769
grid = 16 16 40
stencil order = 5
estimated absolute RMS force accuracy = 0.00139106
estimated relative force accuracy = 9.66035e-05
using single precision FFTs
3d grid and FFT values/proc = 19845 10240
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:218)
Neighbor list info ...
5 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7 -> bins = 8 8 23
Memory usage per processor = 48.6138 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10041.86 218.18376 -9823.6761 -1155.6237
9 0 -10251.809 211.33378 -10040.475 -3384.1678
Loop time of 2.01938 on 1 procs for 9 steps with 18146 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-9823.67611001 -10030.895598 -10040.4750172
Force two-norm initial, final = 76.9199 27.3415
Force max component initial, final = 11.8655 7.37992
Final line search alpha, max atom move = 0.0472487 0.348692
Iterations, force evaluations = 9 11
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6622 | 1.6622 | 1.6622 | 0.0 | 82.31
Bond | 0.054745 | 0.054745 | 0.054745 | 0.0 | 2.71
Kspace | 0.11761 | 0.11761 | 0.11761 | 0.0 | 5.82
Neigh | 0.16836 | 0.16836 | 0.16836 | 0.0 | 8.34
Comm | 0.0029683 | 0.0029683 | 0.0029683 | 0.0 | 0.15
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01347 | | | 0.67
Nlocal: 18146 ave 18146 max 18146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 29277 ave 29277 max 29277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5.49017e+06 ave 5.49017e+06 max 5.49017e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5490167
Ave neighs/atom = 302.555
Ave special neighs/atom = 5.92362
Neighbor list builds = 1
Dangerous builds = 0
velocity all create 413.0 12378 dist gaussian
thermo 0
thermo_style custom step pe ke etotal temp vol press lx lz pxx pyy pzz
thermo_modify flush yes
variable STEP equal step
variable PE equal pe
variable KE equal ke
variable ETOTAL equal etotal
variable TEMP equal temp
variable VOL equal vol
variable PRESS equal press
variable LX equal lx
variable LZ equal lz
variable PXX equal pxx
variable PYY equal pyy
variable PZZ equal pzz
fix 1 all nvt temp 413.0 413.0 0.1 fixedpoint 0.0 0.0 0.0
fix thermo_output all print 2000 "${STEP} ${PE} ${KE} ${ETOTAL} ${TEMP} ${VOL} ${PRESS} ${LX} ${LZ} ${PXX} ${PYY} ${PZZ}" file thermo.lammps title "# Step PotEng KinEng TotEng Temp Volume Press Lx Lz Pxx Pyy Pzz"
dump 1 all custom 10 traj_npt.lammpstrj id mol type x y z ix iy iz
run 100
PPPM initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
G vector (1/distance) = 0.187769
grid = 16 16 40
stencil order = 5
estimated absolute RMS force accuracy = 0.00139106
estimated relative force accuracy = 9.66035e-05
using single precision FFTs
3d grid and FFT values/proc = 19845 10240
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:218)
Memory usage per processor = 45.2388 Mbytes
Step PotEng KinEng TotEng Temp Volume Press Lx Lz Pxx Pyy Pzz
9 -10040.475 968.66066 -9071.8144 413 460013.27 -1135.0076 53.6198 160 5128.2409 -4940.1319 -3593.1317
109 -9552.3639 560.57156 -8991.7924 239.00636 460013.27 -1193.1308 53.6198 160 1847.8619 -3035.3718 -2391.8825
Loop time of 13.4379 on 1 procs for 100 steps with 18146 atoms
Performance: 0.643 ns/day, 37.327 hours/ns, 7.442 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.731 | 10.731 | 10.731 | 0.0 | 79.85
Bond | 0.40862 | 0.40862 | 0.40862 | 0.0 | 3.04
Kspace | 0.98401 | 0.98401 | 0.98401 | 0.0 | 7.32
Neigh | 0.87771 | 0.87771 | 0.87771 | 0.0 | 6.53
Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 0.17
Output | 0.36853 | 0.36853 | 0.36853 | 0.0 | 2.74
Modify | 0.032646 | 0.032646 | 0.032646 | 0.0 | 0.24
Other | | 0.01276 | | | 0.09
Nlocal: 18146 ave 18146 max 18146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 29123 ave 29123 max 29123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5.50412e+06 ave 5.50412e+06 max 5.50412e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5504118
Ave neighs/atom = 303.324
Ave special neighs/atom = 5.92362
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:16
examples/USER/misc/momb/system.in 100755 → 100644
+ 3
− 3
View file @ 02e65900
......@@ -168,7 +168,7 @@ timestep 0.001
restart 2000 NVT.restart.1_dup NVT.restart.1
minimize 1.0e-5 1.0e-7 1000 10000
minimize 1.0e-3 1.0e-5 1000 10000
velocity all create 413.0 12378 dist gaussian
......@@ -192,6 +192,6 @@ variable PZZ equal pzz
fix 1 all nvt temp 413.0 413.0 0.1 fixedpoint 0.0 0.0 0.0
fix thermo_output all print 2000 "${STEP} ${PE} ${KE} ${ETOTAL} ${TEMP} ${VOL} ${PRESS} ${LX} ${LZ} ${PXX} ${PYY} ${PZZ}" file thermo.lammps title "# Step PotEng KinEng TotEng Temp Volume Press Lx Lz Pxx Pyy Pzz"
dump 1 all custom 200000 traj_npt.lammpstrj id mol type x y z ix iy iz
dump 1 all custom 10 traj_npt.lammpstrj id mol type x y z ix iy iz
run 15000000
run 100
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment