add example log file generated from 17Nov16 version of lammps, make minimize... (02e65900) · Commits · 郑智淋 / lammps

examples/USER/misc/momb/log.momb

0 → 100644

+325 −0

Original line number	Diff line number	Diff line
		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

Original line number	Diff line number	Diff line
		@@ -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

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