forked from lijiext/lammps
112 lines
3.7 KiB
Groff
112 lines
3.7 KiB
Groff
LAMMPS (5 Sep 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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variable T equal 0.8
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variable p_solid equal 0.05
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read_data data.mop
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orthogonal box = (0 0 -2) to (9.52441 9.52441 16)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1224 atoms
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reading velocities ...
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1224 velocities
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0
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pair_coeff 1 2 0.5 1.0
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pair_coeff 2 2 0.0 0.0
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neigh_modify delay 0
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group liquid type 1
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792 atoms in group liquid
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group solid type 2
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432 atoms in group solid
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region bottom block INF INF INF INF INF 7.0
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group bottom region bottom
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630 atoms in group bottom
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group solid_bottom intersect solid bottom
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216 atoms in group solid_bottom
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group solid_up subtract solid solid_bottom
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216 atoms in group solid_up
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variable faSolid equal ${p_solid}*lx*ly/count(solid_up)
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variable faSolid equal 0.05*lx*ly/count(solid_up)
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fix piston_up solid_up aveforce NULL NULL -${faSolid}
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fix piston_up solid_up aveforce NULL NULL -0.0209986841649146
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fix freeze_up solid_up setforce 0.0 0.0 NULL
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fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0
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fix nvesol solid nve
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compute Tliq liquid temp
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fix nvtliq liquid nvt temp $T $T 0.5
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fix nvtliq liquid nvt temp 0.8 $T 0.5
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fix nvtliq liquid nvt temp 0.8 0.8 0.5
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fix_modify nvtliq temp Tliq
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WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
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thermo 1000
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thermo_modify flush yes temp Tliq
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WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
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fix fxbal all balance 1000 1.05 shift z 10 1.05
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compute mopz0 all stress/mop z center kin conf
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fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time
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compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf
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fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector
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run 0
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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 = 7 7 13
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3 neighbor lists, perpetual/occasional/extra = 1 2 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/newton
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bin: standard
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(2) compute stress/mop, occasional, 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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(3) compute stress/mop/profile, occasional, 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) = 3.596 | 3.596 | 3.596 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.82011245 -3.0642111 0 -2.2692246 0.16906107 1632.8577
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Loop time of 1.19209e-06 on 1 procs for 0 steps with 1224 atoms
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167.8% CPU use with 1 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 1.192e-06 | | |100.00
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Nlocal: 1224 ave 1224 max 1224 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2975 ave 2975 max 2975 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 40241 ave 40241 max 40241 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 40241
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Ave neighs/atom = 32.8766
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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