diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index 4dee5c5942..b1d413be3e 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -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 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index 10936a977c..fa1455369b 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -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 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index 3e95eb6055..f8c3dd8af6 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -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 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 330a69ea40..6dc5283901 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -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