214 lines
7.3 KiB
Groff
214 lines
7.3 KiB
Groff
LAMMPS (2 Jun 2022)
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# 3d Lennard-Jones melt - MDI driver script
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variable x index 5
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variable y index 5
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variable z index 5
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variable rho index 0.7 0.8 0.9
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mdi connect
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label LOOP
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units lj
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atom_style atomic
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read_data data.series.${rho}
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read_data data.series.0.7
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Reading data file ...
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orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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read_data CPU = 0.005 seconds
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displace_atoms all random 0.1 0.1 0.1 48294
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Displacing atoms ...
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all mdi/qm add no virial yes connect no
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variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3
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thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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run 0
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
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Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366
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Loop time of 3.017e-06 on 1 procs for 0 steps with 500 atoms
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99.4% CPU use with 1 MPI tasks x no 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 | | 3.017e-06 | | |100.00
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
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clear
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next rho
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jump SELF LOOP
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units lj
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atom_style atomic
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read_data data.series.${rho}
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read_data data.series.0.8
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Reading data file ...
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orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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read_data CPU = 0.005 seconds
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displace_atoms all random 0.1 0.1 0.1 48294
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Displacing atoms ...
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all mdi/qm add no virial yes connect no
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variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3
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thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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run 0
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
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Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971
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Loop time of 1.977e-06 on 1 procs for 0 steps with 500 atoms
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101.2% CPU use with 1 MPI tasks x no 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 | | 1.977e-06 | | |100.00
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
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clear
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next rho
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jump SELF LOOP
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units lj
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atom_style atomic
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read_data data.series.${rho}
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read_data data.series.0.9
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Reading data file ...
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orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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read_data CPU = 0.004 seconds
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displace_atoms all random 0.1 0.1 0.1 48294
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Displacing atoms ...
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all mdi/qm add no virial yes connect no
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variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3
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thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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run 0
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
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Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
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0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696
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Loop time of 2.042e-06 on 1 procs for 0 steps with 500 atoms
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97.9% CPU use with 1 MPI tasks x no 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 | | 2.042e-06 | | |100.00
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
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clear
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next rho
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jump SELF LOOP
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mdi exit
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Total wall time: 0:00:00
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