update compute pace example to follow usual conventions
This commit is contained in:
Axel Kohlmeyer
@ -5,5 +5,5 @@
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compute/latte_cell_0.data # lammps data file with C-H-O structure
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compute/latte_cell_0.data # lammps data file with C-H-O structure
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compute/latte_cell_0.xyz # xyz file with C-H-O structure
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compute/latte_cell_0.xyz # xyz file with C-H-O structure
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compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters)
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compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters)
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compute/in.lammps # input file for calling `compute pace`
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compute/in.compute # input file for calling `compute pace`
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81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1
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81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1
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@ -0,0 +1,81 @@
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LAMMPS (21 Nov 2023)
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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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#info all out log
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units metal
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atom_style atomic
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boundary p p p
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atom_modify map hash
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boundary p p p
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read_data latte_cell_0.data
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Reading data file ...
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orthogonal box = (0 0 0) to (12 12 12)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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161 atoms
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read_data CPU = 0.001 seconds
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mass 1 1.00
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mass 2 14.00
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mass 3 15.999
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# potential settings
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pair_style zero 5.7
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pair_coeff * *
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compute pace all pace coupling_coefficients.yace 1 0
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thermo 1
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thermo_style custom step temp c_pace[1][183]
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run 0
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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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 = 7.7
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ghost atom cutoff = 7.7
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binsize = 3.85, bins = 4 4 4
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair zero, 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) compute pace, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.993 | 6.993 | 6.993 Mbytes
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Step Temp c_pace[1][183]
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0 0 8.6885642
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Loop time of 1.217e-06 on 1 procs for 0 steps with 161 atoms
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164.3% 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 | | 1.217e-06 | | |100.00
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Nlocal: 161 ave 161 max 161 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1754 ave 1754 max 1754 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14230 ave 14230 max 14230 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 28460 ave 28460 max 28460 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 28460
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Ave neighs/atom = 176.77019
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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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81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4
Normal file
81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4
Normal file
@ -0,0 +1,81 @@
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LAMMPS (21 Nov 2023)
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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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#info all out log
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units metal
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atom_style atomic
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boundary p p p
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atom_modify map hash
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boundary p p p
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read_data latte_cell_0.data
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Reading data file ...
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orthogonal box = (0 0 0) to (12 12 12)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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161 atoms
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read_data CPU = 0.001 seconds
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mass 1 1.00
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mass 2 14.00
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mass 3 15.999
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# potential settings
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pair_style zero 5.7
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pair_coeff * *
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compute pace all pace coupling_coefficients.yace 1 0
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thermo 1
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thermo_style custom step temp c_pace[1][183]
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run 0
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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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 = 7.7
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ghost atom cutoff = 7.7
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binsize = 3.85, bins = 4 4 4
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair zero, 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) compute pace, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.97 | 6.97 | 6.971 Mbytes
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Step Temp c_pace[1][183]
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0 0 8.6885642
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Loop time of 1.979e-06 on 4 procs for 0 steps with 161 atoms
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164.2% 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 | 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 | | 1.979e-06 | | |100.00
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Nlocal: 40.25 ave 44 max 35 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Nghost: 1134.5 ave 1159 max 1117 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 3557.5 ave 4115 max 3189 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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FullNghs: 7115 ave 7755 max 6158 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 28460
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Ave neighs/atom = 176.77019
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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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