107 lines
3.9 KiB
Groff
107 lines
3.9 KiB
Groff
LAMMPS (24 Mar 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# Coarse-Grained SPC/E Water
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variable T equal 300.0
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variable rc equal 9.0
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variable rcD equal 10.0
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units real
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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read_data cg_spce.data
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Reading data file ...
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orthogonal box = (0 0 0) to (40.31 40.31 40.31)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2180 atoms
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read_data CPU = 0.003 seconds
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pair_style hybrid/overlay table spline 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 ${T} ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 9 385262
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pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
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pair_coeff 1 1 table cg_spce_table.pot VOTCA 9
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WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
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WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465)
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pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
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pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10
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timestep 1.0
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run_style verlet
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velocity all create ${T} 68768932
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velocity all create 300 68768932
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thermo_style custom step time temp press
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thermo 100
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fix 1 all nve
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run 1000
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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 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 7 7 7
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair table, 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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(2) pair dpd/ext/tstat, perpetual, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes
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Step Time Temp Press
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0 0 300 5950.2338
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100 100 301.15012 9090.2244
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200 200 301.28795 10589.557
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300 300 293.61974 5971.7781
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400 400 310.4217 8198.7972
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500 500 299.89888 9140.3132
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600 600 305.56607 7783.4481
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700 700 295.99415 6276.9444
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800 800 296.50051 5058.1115
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900 900 288.68499 8637.0269
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1000 1000 291.17292 6516.4192
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Loop time of 7.57429 on 4 procs for 1000 steps with 2180 atoms
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Performance: 11.407 ns/day, 2.104 hours/ns, 132.026 timesteps/s
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99.8% CPU use with 4 MPI tasks x 1 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 | 7.2745 | 7.3674 | 7.4316 | 2.1 | 97.27
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Neigh | 0.01863 | 0.018866 | 0.019429 | 0.2 | 0.25
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Comm | 0.1123 | 0.17708 | 0.27025 | 13.8 | 2.34
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Output | 0.00019274 | 0.00021224 | 0.00026504 | 0.0 | 0.00
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Modify | 0.0041691 | 0.0042729 | 0.0043136 | 0.1 | 0.06
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Other | | 0.006464 | | | 0.09
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Nlocal: 545 ave 552 max 531 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Nghost: 3620.5 ave 3656 max 3584 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 65419 ave 66338 max 64104 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 261676
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Ave neighs/atom = 120.03486
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Neighbor list builds = 12
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Dangerous builds = 0
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Total wall time: 0:00:07
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