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This commit is contained in:
Axel Kohlmeyer
2024-03-28 23:37:22 -04:00
parent c5262873b0
commit 1fff0a33fc
6 changed files with 43 additions and 138 deletions
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22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -41,9 +41,7 @@ mass 1 183.84
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
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
# # ============= Setup output
@ -88,20 +86,20 @@ 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 0.0344829 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms
Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44
Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01
Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33
Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63
Other | | 0.0002033 | | | 0.59
Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02
Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29
Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59
Other | | 0.0001652 | | | 0.50
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
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -41,9 +41,7 @@ mass 1 183.84
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
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
# # ============= Setup output
@ -88,20 +86,20 @@ 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 0.00969615 on 4 procs for 100 steps with 128 atoms
Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms
Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10
Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19
Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75
Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50
Other | | 0.0001425 | | | 1.47
Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84
Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93
Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54
Other | | 0.000321 | | | 2.18
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

26
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -41,15 +41,7 @@ mass 1 183.84
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
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 spacingpair_coeff 3b 1 1 1 W_W_W.uf3
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 knot spacing
UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5
pair_coeff 3b 1 1 1 W_W_W.uf3
# # ============= Setup output
@ -94,20 +86,20 @@ 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 0.477708 on 1 procs for 100 steps with 128 atoms
Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms
Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s
Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72
Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16
Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03
Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04
Other | | 0.0002393 | | | 0.05
Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16
Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04
Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04
Other | | 0.0002902 | | | 0.06
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

28
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -41,15 +41,7 @@ mass 1 183.84
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
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 spacingpair_coeff 3b 1 1 1 W_W_W.uf3
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 knot spacing
UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5
pair_coeff 3b 1 1 1 W_W_W.uf3
# # ============= Setup output
@ -94,20 +86,20 @@ 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 0.130504 on 4 procs for 100 steps with 128 atoms
Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms
Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01
Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54
Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11
Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07
Other | | 0.0003502 | | | 0.27
Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23
Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13
Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05
Other | | 0.00048 | | | 0.19
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0