ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update compute pace example to follow usual conventions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-12-05 06:15:40 -05:00
parent 73f1bac827
commit e5ae46a01a
5 changed files with 163 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/PACKAGES/pace/README.md
View File

@ -5,5 +5,5 @@
compute/latte_cell_0.data # lammps data file with C-H-O structure
compute/latte_cell_0.xyz # xyz file with C-H-O structure
compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters)
compute/in.lammps # input file for calling `compute pace`
compute/in.compute # input file for calling `compute pace`

0
examples/PACKAGES/pace/compute/README.md
View File

0
examples/PACKAGES/pace/compute/in.lammps → examples/PACKAGES/pace/compute/in.compute
View File

81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1 Normal file
View File

@ -0,0 +1,81 @@
LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#info all out log
units metal
atom_style atomic
boundary p p p
atom_modify map hash
boundary p p p
read_data latte_cell_0.data
Reading data file ...
orthogonal box = (0 0 0) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
161 atoms
read_data CPU = 0.001 seconds
mass 1 1.00
mass 2 14.00
mass 3 15.999
# potential settings
pair_style zero 5.7
pair_coeff * *
compute pace all pace coupling_coefficients.yace 1 0
thermo 1
thermo_style custom step temp c_pace[1][183]
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.7
ghost atom cutoff = 7.7
binsize = 3.85, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pace, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.993 | 6.993 | 6.993 Mbytes
Step Temp c_pace[1][183]
0 0 8.6885642
Loop time of 1.217e-06 on 1 procs for 0 steps with 161 atoms
164.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.217e-06 | | |100.00
Nlocal: 161 ave 161 max 161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1754 ave 1754 max 1754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14230 ave 14230 max 14230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28460 ave 28460 max 28460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28460
Ave neighs/atom = 176.77019
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4 Normal file
View File

@ -0,0 +1,81 @@
LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#info all out log
units metal
atom_style atomic
boundary p p p
atom_modify map hash
boundary p p p
read_data latte_cell_0.data
Reading data file ...
orthogonal box = (0 0 0) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
161 atoms
read_data CPU = 0.001 seconds
mass 1 1.00
mass 2 14.00
mass 3 15.999
# potential settings
pair_style zero 5.7
pair_coeff * *
compute pace all pace coupling_coefficients.yace 1 0
thermo 1
thermo_style custom step temp c_pace[1][183]
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.7
ghost atom cutoff = 7.7
binsize = 3.85, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pace, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.97 | 6.97 | 6.971 Mbytes
Step Temp c_pace[1][183]
0 0 8.6885642
Loop time of 1.979e-06 on 4 procs for 0 steps with 161 atoms
164.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.979e-06 | | |100.00
Nlocal: 40.25 ave 44 max 35 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 1134.5 ave 1159 max 1117 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs: 3557.5 ave 4115 max 3189 min
Histogram: 2 0 0 0 0 1 0 0 0 1
FullNghs: 7115 ave 7755 max 6158 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 28460
Ave neighs/atom = 176.77019
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00