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update example logs

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This commit is contained in:
Axel Kohlmeyer
2024-03-28 21:50:30 -04:00
parent a26c281a63
commit 34f88843fa
4 changed files with 44 additions and 52 deletions
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23
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -43,9 +43,7 @@ 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
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing
# # ============= Setup output
@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom
fix 1 all nve
run ${nsteps}
run 100
Generated 0 of 0 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
@ -89,20 +88,20 @@ 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 0.0345905 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms
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
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
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36
Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
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
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

23
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -43,9 +43,7 @@ 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
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing
# # ============= Setup output
@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom
fix 1 all nve
run ${nsteps}
run 100
Generated 0 of 0 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
@ -89,20 +88,20 @@ 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 0.0104225 on 4 procs for 100 steps with 128 atoms
Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms
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
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
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81
Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
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
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

25
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -43,13 +43,10 @@ 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 spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
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: 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
@ -97,20 +94,20 @@ 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 0.478107 on 1 procs for 100 steps with 128 atoms
Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms
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
Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 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 | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66
Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
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
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

25
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -43,13 +43,10 @@ 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 spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
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: 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
@ -97,20 +94,20 @@ 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 0.135192 on 4 procs for 100 steps with 128 atoms
Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms
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
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
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68
Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
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
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0