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

some style cleanup and simplified pair_style and pair_coeff input

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-03-27 07:26:43 -04:00
parent 713b308a99
commit fca23dac72
7 changed files with 84 additions and 197 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/PACKAGES/uf3/in.uf3.2b.W
View File

@ -24,7 +24,7 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3

2
examples/PACKAGES/uf3/in.uf3.3b.W
View File

@ -24,7 +24,7 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
pair_coeff 3b 1 1 1 W_W_W.uf3

22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,10 +39,8 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes
80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms
Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14
Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06
Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59
Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51
Other | | 0.0002413 | | | 0.70
Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99
Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44
Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57
Other | | 0.0002224 | | | 0.64
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,10 +39,8 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms
Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms
Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92
Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27
Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74
Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53
Other | | 0.0001708 | | | 1.54
Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84
Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79
Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48
Other | | 0.0002159 | | | 2.07
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

24
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,17 +39,13 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
knot spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: Opening W_W_W.uf3 file
UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1
UF3: File W_W_W.uf3 contains 3-body UF3 potential
UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform
@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes
80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms
Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms
Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69
Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17
Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03
Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05
Other | | 0.0002862 | | | 0.06
Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17
Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04
Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05
Other | | 0.0003635 | | | 0.08
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

24
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,17 +39,13 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
knot spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: Opening W_W_W.uf3 file
UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1
UF3: File W_W_W.uf3 contains 3-body UF3 potential
UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform
@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes
80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms
Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms
Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22
Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27
Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11
Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09
Other | | 0.0004172 | | | 0.31
Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80
Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13
Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08
Other | | 0.0004092 | | | 0.30
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0