From f58d413fbd0162c5d99e8f64f7dd2b86fd1713e2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 5 Jul 2022 06:59:31 -0400 Subject: [PATCH] Update test examples and script to be more in line with other LAMMPS examples --- examples/amoeba/Compare.sh | 52 - examples/amoeba/Test.sh | 68 +- examples/amoeba/dump.water_box.amoeba.1 | 7227 ----------------- examples/amoeba/dump.water_box.amoeba.32 | 7227 ----------------- examples/amoeba/dump.water_box.hippo.1 | 7227 ----------------- examples/amoeba/dump.water_box.hippo.32 | 7227 ----------------- examples/amoeba/dump.water_dimer.amoeba.1 | 165 - examples/amoeba/dump.water_dimer.amoeba.4 | 165 - examples/amoeba/dump.water_dimer.hippo.1 | 165 - examples/amoeba/dump.water_dimer.hippo.4 | 165 - examples/amoeba/dump.water_hexamer.amoeba.1 | 297 - examples/amoeba/dump.water_hexamer.amoeba.4 | 297 - examples/amoeba/dump.water_hexamer.hippo.1 | 297 - examples/amoeba/dump.water_hexamer.hippo.4 | 297 - examples/amoeba/in.ubiquitin | 4 +- examples/amoeba/in.water_box.amoeba | 4 +- examples/amoeba/in.water_box.hippo | 4 +- examples/amoeba/in.water_dimer.amoeba | 4 +- examples/amoeba/in.water_dimer.hippo | 4 +- examples/amoeba/in.water_hexamer.amoeba | 4 +- examples/amoeba/in.water_hexamer.hippo | 4 +- examples/amoeba/log.5Jul22.ubiquitin.g++.1 | 162 + examples/amoeba/log.5Jul22.ubiquitin.g++.4 | 162 + .../amoeba/log.5Jul22.water_box.amoeba.g++.1 | 150 + .../amoeba/log.5Jul22.water_box.amoeba.g++.4 | 150 + .../amoeba/log.5Jul22.water_box.hippo.g++.1 | 149 + .../amoeba/log.5Jul22.water_box.hippo.g++.4 | 149 + ....1 => log.5Jul22.water_dimer.amoeba.g++.1} | 71 +- ....4 => log.5Jul22.water_dimer.amoeba.g++.4} | 71 +- ...o.1 => log.5Jul22.water_dimer.hippo.g++.1} | 75 +- ...o.4 => log.5Jul22.water_dimer.hippo.g++.4} | 77 +- ... => log.5Jul22.water_hexamer.amoeba.g++.1} | 69 +- ... => log.5Jul22.water_hexamer.amoeba.g++.4} | 71 +- ...1 => log.5Jul22.water_hexamer.hippo.g++.1} | 73 +- ...4 => log.5Jul22.water_hexamer.hippo.g++.4} | 75 +- 35 files changed, 1233 insertions(+), 31175 deletions(-) delete mode 100644 examples/amoeba/Compare.sh mode change 100644 => 100755 examples/amoeba/Test.sh delete mode 100644 examples/amoeba/dump.water_box.amoeba.1 delete mode 100644 examples/amoeba/dump.water_box.amoeba.32 delete mode 100644 examples/amoeba/dump.water_box.hippo.1 delete mode 100644 examples/amoeba/dump.water_box.hippo.32 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.1 delete mode 100644 examples/amoeba/dump.water_dimer.amoeba.4 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.1 delete mode 100644 examples/amoeba/dump.water_dimer.hippo.4 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.1 delete mode 100644 examples/amoeba/dump.water_hexamer.amoeba.4 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.1 delete mode 100644 examples/amoeba/dump.water_hexamer.hippo.4 create mode 100644 examples/amoeba/log.5Jul22.ubiquitin.g++.1 create mode 100644 examples/amoeba/log.5Jul22.ubiquitin.g++.4 create mode 100644 examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 create mode 100644 examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 create mode 100644 examples/amoeba/log.5Jul22.water_box.hippo.g++.1 create mode 100644 examples/amoeba/log.5Jul22.water_box.hippo.g++.4 rename examples/amoeba/{log.water_dimer.amoeba.1 => log.5Jul22.water_dimer.amoeba.g++.1} (50%) rename examples/amoeba/{log.water_dimer.amoeba.4 => log.5Jul22.water_dimer.amoeba.g++.4} (50%) rename examples/amoeba/{log.water_dimer.hippo.1 => log.5Jul22.water_dimer.hippo.g++.1} (50%) rename examples/amoeba/{log.water_dimer.hippo.4 => log.5Jul22.water_dimer.hippo.g++.4} (51%) rename examples/amoeba/{log.water_hexamer.amoeba.1 => log.5Jul22.water_hexamer.amoeba.g++.1} (50%) rename examples/amoeba/{log.water_hexamer.amoeba.4 => log.5Jul22.water_hexamer.amoeba.g++.4} (50%) rename examples/amoeba/{log.water_hexamer.hippo.1 => log.5Jul22.water_hexamer.hippo.g++.1} (51%) rename examples/amoeba/{log.water_hexamer.hippo.4 => log.5Jul22.water_hexamer.hippo.g++.4} (50%) diff --git a/examples/amoeba/Compare.sh b/examples/amoeba/Compare.sh deleted file mode 100644 index fbe05275e0..0000000000 --- a/examples/amoeba/Compare.sh +++ /dev/null @@ -1,52 +0,0 @@ -# compare test runs to original runs - -# dimer - -kdiff.py log.water_dimer.amoeba.1 log.water_dimer.amoeba.1.test -kdiff.py dump.water_dimer.amoeba.1 dump.water_dimer.amoeba.1.test - -kdiff.py log.water_dimer.amoeba.4 log.water_dimer.amoeba.4.test -kdiff.py dump.water_dimer.amoeba.4 dump.water_dimer.amoeba.4.test - -kdiff.py log.water_dimer.hippo.1 log.water_dimer.hippo.1.test -kdiff.py dump.water_dimer.hippo.1 dump.water_dimer.hippo.1.test - -kdiff.py log.water_dimer.hippo.4 log.water_dimer.hippo.4.test -kdiff.py dump.water_dimer.hippo.4 dump.water_dimer.hippo.4.test - -# hexamer - -kdiff.py log.water_hexamer.amoeba.1 log.water_hexamer.amoeba.1.test -kdiff.py dump.water_hexamer.amoeba.1 dump.water_hexamer.amoeba.1.test - -kdiff.py log.water_hexamer.amoeba.4 log.water_hexamer.amoeba.4.test -kdiff.py dump.water_hexamer.amoeba.4 dump.water_hexamer.amoeba.4.test - -kdiff.py log.water_hexamer.hippo.1 log.water_hexamer.hippo.1.test -kdiff.py dump.water_hexamer.hippo.1 dump.water_hexamer.hippo.1.test - -kdiff.py log.water_hexamer.hippo.4 log.water_hexamer.hippo.4.test -kdiff.py dump.water_hexamer.hippo.4 dump.water_hexamer.hippo.4.test - -# water box - -kdiff.py log.water_box.amoeba.1 log.water_box.amoeba.1.test -kdiff.py dump.water_box.amoeba.1 dump.water_box.amoeba.1.test - -kdiff.py log.water_box.amoeba.32 log.water_box.amoeba.32.test -kdiff.py dump.water_box.amoeba.32 dump.water_box.amoeba.32.test - -kdiff.py log.water_box.hippo.1 log.water_box.hippo.1.test -kdiff.py dump.water_box.hippo.1 dump.water_box.hippo.1.test - -kdiff.py log.water_box.hippo.32 log.water_box.hippo.32.test -kdiff.py dump.water_box.hippo.32 dump.water_box.hippo.32.test - -# ubiquitin - -kdiff.py log.ubiquitin.1 log.ubiquitin.1.test -kdiff.py dump.ubiquitin.1 dump.ubiquitin.1.test - -kdiff.py log.ubiquitin.32 log.ubiquitin.32.test -kdiff.py dump.ubiquitin.32 dump.ubiquitin.32.test - diff --git a/examples/amoeba/Test.sh b/examples/amoeba/Test.sh old mode 100644 new mode 100755 index a76e4edfc0..30912a54f5 --- a/examples/amoeba/Test.sh +++ b/examples/amoeba/Test.sh @@ -1,66 +1,34 @@ -# run test problems +#!/bin/sh +# run test problems. +EXE=${1-../../src/lmp_mpi} +DATE=$(date +%1d%b%y) # dimer -../../src/lmp_mpi < in.water_dimer.amoeba.test -mv log.lammps log.water_dimer.amoeba.1.test -mv dump.water_dimer dump.water_dimer.amoeba.1.test +${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.1 +mpirun -np 4 ${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.4 -mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba.test -mv log.lammps log.water_dimer.amoeba.4.test -mv dump.water_dimer dump.water_dimer.amoeba.4.test - -../../src/lmp_mpi < in.water_dimer.hippo.test -mv log.lammps log.water_dimer.hippo.1.test -mv dump.water_dimer dump.water_dimer.hippo.1.test - -mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo.test -mv log.lammps log.water_dimer.hippo.4.test -mv dump.water_dimer dump.water_dimer.hippo.4.test +${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.1 +mpirun -np 4 ${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.4 # hexamer -../../src/lmp_mpi < in.water_hexamer.amoeba.test -mv log.lammps log.water_hexamer.amoeba.1.test -mv dump.water_hexamer dump.water_hexamer.amoeba.1.test +${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.1 +mpirun -np 4 ${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.4 -mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba.test -mv log.lammps log.water_hexamer.amoeba.4.test -mv dump.water_hexamer dump.water_hexamer.amoeba.4.test - -../../src/lmp_mpi < in.water_hexamer.hippo.test -mv log.lammps log.water_hexamer.hippo.1.test -mv dump.water_hexamer dump.water_hexamer.hippo.1.test - -mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo.test -mv log.lammps log.water_hexamer.hippo.4.test -mv dump.water_hexamer dump.water_hexamer.hippo.4.test +${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.1 +mpirun -np 4 ${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.4 # water box -../../src/lmp_mpi < in.water_box.amoeba.test -mv log.lammps log.water_box.amoeba.1.test -mv dump.water_box dump.water_box.amoeba.1.test +${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.1 +mpirun -np 4 ${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.4 -mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba.test -mv log.lammps log.water_box.amoeba.32.test -mv dump.water_box dump.water_box.amoeba.32.test - -../../src/lmp_mpi < in.water_box.hippo.test -mv log.lammps log.water_box.hippo.1.test -mv dump.water_box dump.water_box.hippo.1.test - -mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo.test -mv log.lammps log.water_box.hippo.32.test -mv dump.water_box dump.water_box.hippo.32.test +${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.1 +mpirun -np 4 ${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.4 # ubiquitin -../../src/lmp_mpi < in.ubiquitin.test -mv log.lammps log.ubiquitin.1.test -mv dump.ubiquitin dump.ubiquitin.1.test - -mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin.test -mv log.lammps log.ubiquitin.32.test -mv dump.ubiquitin dump.ubiquitin.32.test +${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.1 +mpirun -np 4 ${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.4 diff --git a/examples/amoeba/dump.water_box.amoeba.1 b/examples/amoeba/dump.water_box.amoeba.1 deleted file mode 100644 index 9019401850..0000000000 --- a/examples/amoeba/dump.water_box.amoeba.1 +++ /dev/null @@ -1,7227 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -648 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 1.8643000000000001e+01 -0.0000000000000000e+00 1.8643000000000001e+01 -0.0000000000000000e+00 1.8643000000000001e+01 -ITEM: ATOMS id type x y z fx fy fz -1 1 8.67966 7.08769 17.9461 -18.0057 -16.954 4.82612 -2 2 7.80945 6.75579 18.2607 19.8034 12.4721 -7.17463 -3 2 8.72223 6.81424 17.0254 7.13784 0.0282027 3.08606 -4 1 18.5257 8.24445 6.83762 8.52147 14.2257 60.5703 -5 2 0.216892 7.89544 6.05003 12.0964 -15.6711 -53.3384 -6 2 0.444268 7.82601 7.5302 -13.3675 6.47926 -9.3119 -7 1 8.37906 18.5504 6.81463 24.6094 6.61103 -1.11969 -8 2 9.34042 0.098069 6.73406 -18.7879 -2.64022 0.747908 -9 2 7.93962 0.573676 6.26984 -2.09268 1.16699 2.67386 -10 1 6.58995 1.84432 11.7198 46.7475 -13.739 -10.5489 -11 2 5.88543 2.40231 11.9251 -37.1346 27.545 16.57 -12 2 6.18153 1.06275 11.3693 -7.36455 -17.4045 -5.52161 -13 1 7.1466 5.75358 2.33152 -53.3657 41.599 -1.38826 -14 2 6.36812 6.12603 2.86268 38.0857 -22.9036 -2.95785 -15 2 7.02502 6.29465 1.5182 16.1101 -20.4591 11.2904 -16 1 16.2164 10.1388 16.1382 -32.9296 19.8915 17.3579 -17 2 16.9509 10.2747 15.5847 32.6569 -1.09677 -20.2087 -18 2 15.8498 11.0405 16.2399 2.59134 -12.8635 2.30838 -19 1 10.6046 15.0374 2.30369 -9.45108 -28.933 -9.95229 -20 2 10.5292 14.3949 3.01849 1.67759 -0.529274 5.48943 -21 2 11.0236 15.78 2.70962 13.2591 21.3673 6.11781 -22 1 17.1624 8.24409 10.3708 10.41 5.9387 11.3227 -23 2 16.5528 8.68798 10.966 -4.81374 9.55532 3.583 -24 2 17.9421 8.82333 10.3208 -3.63548 -8.99367 -3.64514 -25 1 14.901 15.8652 16.3167 21.2892 -10.1645 16.79 -26 2 14.0225 16.1982 16.2525 -30.7371 12.6366 -7.00126 -27 2 14.9141 15.482 17.2099 1.64171 -7.21798 -3.7798 -28 1 12.1752 13.3771 0.408263 -10.449 7.39269 11.8256 -29 2 12.0579 13.8465 18.23 5.34035 -4.48355 -17.1718 -30 2 11.6217 13.8904 1.00796 2.45905 -0.157672 9.39156 -31 1 9.27358 5.34243 4.05546 -29.354 32.8373 13.3322 -32 2 8.64594 5.4665 4.83764 23.9402 -17.6274 -26.2044 -33 2 8.74177 5.68615 3.30282 4.39732 -15.4932 8.77495 -34 1 1.83016 4.27673 11.6495 -22.4867 33.9085 -11.1027 -35 2 1.70328 5.22377 11.9391 5.26663 -24.2909 -6.35354 -36 2 2.40811 3.85345 12.2597 16.6835 -12.3735 20.3319 -37 1 1.96438 6.83299 8.3731 -11.8866 6.09586 -26.8326 -38 2 2.49614 7.21578 9.0563 11.4719 0.0715494 18.6532 -39 2 1.81128 5.90585 8.57354 7.57659 -6.58781 5.32172 -40 1 5.40557 4.38899 7.93274 -5.84675 9.40812 -2.24834 -41 2 5.53738 3.43895 7.78131 -7.95286 9.95376 -0.129754 -42 2 4.75516 4.73491 7.29062 11.2407 -18.5615 7.61563 -43 1 3.23 2.92842 17.5524 1.14755 15.2746 17.0601 -44 2 3.93109 3.19827 16.9402 0.871842 10.3641 0.782189 -45 2 3.00444 3.70897 18.1497 2.9668 -26.2705 -22.3315 -46 1 7.4624 5.26283 6.13117 4.99569 4.7543 -2.87263 -47 2 8.02565 5.58849 6.88177 -21.8117 -10.641 -11.2175 -48 2 6.93508 4.45577 6.3254 15.5754 16.5621 10.3274 -49 1 9.77896 7.02384 11.9834 11.1892 -4.91774 24.9965 -50 2 10.2721 6.37256 11.5011 12.944 -11.2243 -3.64487 -51 2 9.1532 7.31587 11.3499 -25.3515 14.1302 -21.9158 -52 1 14.1167 3.54999 8.03003 -26.7224 -2.96987 -36.9282 -53 2 13.4732 4.22413 7.73132 14.0058 -9.36539 3.16858 -54 2 14.3809 3.80189 8.88487 12.5079 17.7406 36.8421 -55 1 4.82329 17.2568 4.03846 -17.1239 31.8599 -29.451 -56 2 5.49315 17.973 4.01308 -7.2715 -20.7015 10.2799 -57 2 4.18746 17.5412 3.33843 11.1391 -13.8034 10.6312 -58 1 16.4918 16.6259 10.0493 30.7319 18.7558 -40.9431 -59 2 16.1673 16.3226 10.8594 -24.9276 -14.9205 38.9888 -60 2 15.9925 16.2084 9.33562 -5.59472 -4.21747 7.16045 -61 1 1.94489 4.93323 0.49791 29.2037 9.87254 4.22328 -62 2 2.55322 5.26335 1.2053 -16.134 -9.14189 -14.6469 -63 2 2.08253 5.591 18.4408 -15.0883 -1.49688 2.64821 -64 1 11.816 13.3571 16.2711 -9.40148 3.94995 7.41554 -65 2 11.2371 12.6203 16.5671 11.2868 -0.226619 -16.3723 -66 2 12.2446 13.1893 15.4079 -8.93504 -7.51369 10.5349 -67 1 10.105 11.0651 16.9545 19.171 -30.5561 3.11717 -68 2 10.5674 10.1947 17.1295 -13.2328 27.8223 -6.21699 -69 2 9.25349 10.8067 16.5912 -4.96621 2.04172 2.74708 -70 1 11.7264 17.5421 13.4742 -3.04385 -27.7441 -11.1528 -71 2 12.2771 16.9836 12.8968 -5.80236 0.92931 5.24929 -72 2 12.1041 18.3936 13.317 3.92972 25.4072 2.69815 -73 1 6.33029 9.31911 12.2264 14.5686 -26.7823 -24.0739 -74 2 7.02603 8.96242 11.6353 -16.9594 2.64581 0.0898615 -75 2 6.81249 9.95941 12.7172 6.645 23.591 18.9185 -76 1 16.2187 12.7249 2.70186 -8.60429 -40.8729 7.98732 -77 2 17.0292 13.1566 2.50302 21.6794 20.3416 -10.6726 -78 2 15.4982 13.3357 2.61812 -11.4268 23.7847 2.88762 -79 1 0.637202 12.5625 5.84914 -31.8402 8.87564 3.58131 -80 2 0.892312 12.5507 4.90771 -4.9886 -2.92912 11.9697 -81 2 18.3039 12.804 5.85329 37.806 -5.77498 -8.15105 -82 1 5.19922 16.3781 18.5047 -8.79571 2.1563 -13.4584 -83 2 5.80284 15.8543 17.9455 2.86332 8.92403 13.1762 -84 2 5.67034 16.9636 0.462296 7.01287 -6.10758 -1.1835 -85 1 0.510145 7.62945 4.0545 45.1401 15.6351 -20.049 -86 2 18.5719 8.14656 3.45296 8.17292 -14.6601 7.70417 -87 2 1.46496 7.74082 3.66917 -48.4928 -0.554047 23.6518 -88 1 3.14672 8.89584 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-ITEM: ATOMS id type x y z fx fy fz -1 1 -1.52326 -0.171807 1.44556 -19.3809 13.2253 -10.6114 -2 2 -0.679923 -0.574818 1.57581 25.4624 -12.0419 4.4477 -3 2 -2.05017 -0.382025 2.20867 -3.53537 -2.33472 6.62258 -4 1 -1.72947 -0.37135 -1.31158 7.45117 4.03521 -12.7525 -5 2 -1.85272 -0.46757 -0.370426 -4.08312 -1.86842 12.0545 -6 2 -2.4914 -0.737252 -1.75485 -4.03109 -2.01148 0.403261 -7 1 -0.581812 1.98886 -0.127591 8.73336 12.0451 -2.23223 -8 2 -0.927295 1.54015 0.641551 -4.26906 -6.45964 5.24049 -9 2 -0.953055 1.5416 -0.887204 -3.28906 -5.2042 -3.24355 -10 1 1.00866 -1.16393 1.43094 -5.76797 0.688141 16.3003 -11 2 0.941718 -1.59751 0.586621 -0.69625 -5.79697 -13.9615 -12 2 1.5005 -0.365594 1.24465 4.16474 6.46538 -1.29083 -13 1 0.968591 -1.37822 -1.33754 5.88173 -13.6635 -0.995409 -14 2 0.058765 -1.13465 -1.50083 -6.65826 5.43105 -0.991523 -15 2 1.47128 -0.574689 -1.20309 0.663977 7.53437 1.14922 -16 1 1.99172 1.03702 -0.120004 11.7209 -15.9347 1.25003 -17 2 1.18616 1.54124 -0.127765 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1 -0.583063 1.97962 -0.135858 1.67055 0.570004 -0.383383 -8 2 -0.908051 1.51128 0.64094 -1.16679 -0.0785678 -0.520586 -9 2 -0.943124 1.49995 -0.888932 -0.754685 -0.199723 0.596245 -10 1 1.00431 -1.15529 1.43647 -0.676345 0.911353 -2.95012 -11 2 0.95109 -1.53365 0.551095 -1.85378 -3.64627 0.0738184 -12 2 1.52689 -0.36229 1.29214 1.34973 2.90443 2.73267 -13 1 0.96764 -1.3732 -1.34735 0.830518 -7.82237 0.0710001 -14 2 0.049796 -1.13062 -1.50565 0.0671147 3.17314 0.120857 -15 2 1.46341 -0.566541 -1.18509 -0.178936 4.65822 -0.507667 -16 1 1.98438 1.02188 -0.114233 -0.881295 -2.57322 0.275288 -17 2 1.13419 1.48172 -0.149659 1.87909 1.86036 0.463365 -18 2 2.6735 1.67987 -0.202074 -0.651386 1.64881 -0.399918 -ITEM: TIMESTEP -80 -ITEM: NUMBER OF ATOMS -18 -ITEM: BOX BOUNDS ss ss ss --2.5173543550999997e+00 2.6752353550999999e+00 --1.5223951870999999e+00 2.0181841871000001e+00 --1.7341615612999999e+00 2.2202425613000001e+00 -ITEM: ATOMS id type x y z fx fy fz -1 1 -1.50978 -0.173017 1.45833 15.0482 -9.57345 5.77126 -2 2 -0.617503 -0.581602 1.56045 -17.3455 8.85736 -2.90765 -3 2 -1.99215 -0.403845 2.25671 0.833211 1.42908 -3.53001 -4 1 -1.71857 -0.360372 -1.31644 -7.32338 -2.11362 6.45601 -5 2 -1.89982 -0.440583 -0.365391 4.39327 0.727605 -4.87947 -6 2 -2.49827 -0.701359 -1.75982 2.51785 1.20426 -1.18541 -7 1 -0.581108 1.97455 -0.140769 -3.87733 -3.80002 1.10694 -8 2 -0.928789 1.51932 0.641149 2.19408 2.20718 -5.07369 -9 2 -0.943839 1.48954 -0.89443 1.32563 2.05291 3.72773 -10 1 0.995847 -1.14613 1.43537 0.755936 -5.6909 -0.46639 -11 2 0.966841 -1.55186 0.550806 1.56938 7.42451 5.54707 -12 2 1.55511 -0.362342 1.35836 -2.79165 -2.9995 -5.36768 -13 1 0.967816 -1.37465 -1.35163 -3.29308 4.65803 -0.872226 -14 2 0.0602027 -1.09254 -1.5264 2.56737 -3.64929 1.27094 -15 2 1.45854 -0.559392 -1.19328 1.84002 -1.84978 0.0538636 -16 1 1.98052 1.0158 -0.111184 -7.14388 11.5516 -0.816233 -17 2 1.12003 1.47724 -0.140032 8.70268 -6.85942 1.26876 -18 2 2.64114 1.706 -0.201685 0.0272078 -3.57662 -0.103793 -ITEM: TIMESTEP -90 -ITEM: NUMBER OF ATOMS -18 -ITEM: BOX BOUNDS ss ss ss --2.5173543550999997e+00 2.6752353550999999e+00 --1.5223951870999999e+00 2.0181841871000001e+00 --1.7341615612999999e+00 2.2202425613000001e+00 -ITEM: ATOMS id type x y z fx fy fz -1 1 -1.50003 -0.175917 1.46165 15.3898 -11.884 8.8546 -2 2 -0.608584 -0.600731 1.57129 -23.7815 11.9323 -1.75151 -3 2 -2.00991 -0.394435 2.25305 5.57059 1.55514 -7.64598 -4 1 -1.72137 -0.357368 -1.31563 -1.93902 -0.246344 7.85181 -5 2 -1.87234 -0.43987 -0.353482 -0.118832 -0.772284 -11.4834 -6 2 -2.49861 -0.682857 -1.77755 1.48512 0.513779 4.12935 -7 1 -0.579472 1.97061 -0.145894 -8.85759 -8.26094 2.77276 -8 2 -0.945449 1.52054 0.635243 4.66427 4.57627 -6.94972 -9 2 -0.952686 1.48464 -0.897126 3.60343 4.09955 4.74753 -10 1 0.988258 -1.14419 1.44127 11.1074 1.88534 -20.9154 -11 2 0.971991 -1.50516 0.531218 -4.29535 0.162687 14.3489 -12 2 1.5415 -0.356231 1.32305 -5.76468 -4.25266 5.91571 -13 1 0.969416 -1.37359 -1.35605 -1.23717 3.53556 0.174563 -14 2 0.053578 -1.1004 -1.52114 7.10928 -0.236326 1.96556 -15 2 1.49219 -0.569722 -1.21186 -5.0738 -3.24139 -1.5161 -16 1 1.97824 1.01566 -0.108279 -8.95647 8.69277 0.191958 -17 2 1.10027 1.45664 -0.104435 15.9218 -5.21388 -1.22481 -18 2 2.64464 1.70165 -0.21558 -4.82724 -2.84557 0.534172 -ITEM: TIMESTEP -100 -ITEM: NUMBER OF ATOMS -18 -ITEM: BOX BOUNDS ss ss ss --2.5173543550999997e+00 2.6752353550999999e+00 --1.5223951870999999e+00 2.0181841871000001e+00 --1.7341615612999999e+00 2.2202425613000001e+00 -ITEM: ATOMS id type x y z fx fy fz -1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087 -2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631 -3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756 -4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242 -5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242 -6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299 -7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982 -8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226 -9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302 -10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612 -11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913 -12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205 -13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153 -14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074 -15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665 -16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518 -17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699 -18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694 diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin index a7f540cc52..205a2430ad 100644 --- a/examples/amoeba/in.ubiquitin +++ b/examples/amoeba/in.ubiquitin @@ -41,8 +41,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.ubiquitin id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.ubiquitin id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba index 9c46f9d5c8..9963e8926b 100644 --- a/examples/amoeba/in.water_box.amoeba +++ b/examples/amoeba/in.water_box.amoeba @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_box id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo index 03d8118eb4..07010960a8 100644 --- a/examples/amoeba/in.water_box.hippo +++ b/examples/amoeba/in.water_box.hippo @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_box id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba index 47a2edc193..fb6a83a305 100644 --- a/examples/amoeba/in.water_dimer.amoeba +++ b/examples/amoeba/in.water_dimer.amoeba @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo index 21d13512e6..19304c159c 100644 --- a/examples/amoeba/in.water_dimer.hippo +++ b/examples/amoeba/in.water_dimer.hippo @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba index 24211065c9..7fb857b4b8 100644 --- a/examples/amoeba/in.water_hexamer.amoeba +++ b/examples/amoeba/in.water_hexamer.amoeba @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo index c56c938ce8..2de7e3207f 100644 --- a/examples/amoeba/in.water_hexamer.hippo +++ b/examples/amoeba/in.water_hexamer.hippo @@ -32,8 +32,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp & emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.1 b/examples/amoeba/log.5Jul22.ubiquitin.g++.1 new file mode 100644 index 0000000000..fa4a577590 --- /dev/null +++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.1 @@ -0,0 +1,162 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# solvated ubiquitin molecule with AMOEBA force field + +units real +boundary p p p +atom_modify sort 0 0.0 + +atom_style amoeba + +bond_style class2 +angle_style amoeba +dihedral_style fourier +improper_style amoeba + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +fix pit all amoeba/pitorsion +fix_modify pit energy yes +fix bit all amoeba/bitorsion bitorsion.ubiquitin.data +fix_modify bit energy yes + +# read data file + +read_data data.ubiquitin fix amtype NULL "Tinker Types" fix pit "pitorsion types" "PiTorsion Coeffs" fix pit pitorsions PiTorsions fix bit bitorsions BiTorsions +Reading data file ... + orthogonal box = (0 0 0) to (54.99 41.91 41.91) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9737 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 3 = max impropers/atom + reading bonds ... + 6908 bonds + reading angles ... + 5094 angles + reading dihedrals ... + 3297 dihedrals + reading impropers ... + 651 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.003 seconds + read_data CPU = 0.042 seconds + +pair_style amoeba +pair_coeff * * amoeba_ubiquitin.prm amoeba_ubiquitin.key +Skipping section: AMOEBA Protein Force Field Atom Classes +Skipping section: Torsion-Torsion Parameters +Skipping section: Biopolymer Atom Type Conversions + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 58 = max # of 1-5 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.004 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.ubiquitin id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 1 +run 5 +AMOEBA force field settings + hal: cut 12 taper 10.8 vscale 0 0 1 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 8 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair amoeba, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + AMOEBA group count: 3196 +Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -35338.057 2856.5938 1955.5431 224.37609 65.00809 5101.5211 -30247.585 -6336.5196 -5795.4272 -6329.8149 -6884.3167 349.52657 77.164877 652.41925 + 1 29.61379 -35356.153 2037.3541 1840.7883 223.90217 64.293945 4166.3385 -30341.522 -6486.773 -6452.8463 -6841.5982 -7386.1106 311.38025 120.72605 545.35513 + 2 78.518242 -35383.65 825.39919 1538.3909 222.55095 62.191009 2648.5321 -30467.814 -5502.9841 -6410.2998 -6396.1829 -6937.8137 217.3515 210.76948 294.28051 + 3 88.8921 -35402.11 938.99299 1162.2914 220.5271 58.832521 2380.644 -30453.516 -1929.5417 -3331.1291 -2769.7218 -3350.5733 117.32302 279.72705 31.237776 + 4 68.740402 -35477.589 2048.0659 858.03795 218.14277 54.460022 3178.7066 -30316.325 2041.1138 594.25938 1665.7799 1030.8539 66.230421 304.28296 -155.80224 + 5 76.267862 -35707.869 2206.6534 736.37385 215.75693 49.401674 3208.1859 -30299.377 2276.9276 536.21124 1893.4621 1258.492 92.097191 299.65604 -228.58369 +Loop time of 6.52854 on 1 procs for 5 steps with 9737 atoms + +Performance: 0.066 ns/day, 362.697 hours/ns, 0.766 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +AMOEBA timing breakdown: + Init time: 0.0100839 0.15% + Hal time: 1.54573 23.70% + Mpole time: 0.806911 12.37% + Induce time: 2.63878 40.46% + Polar time: 1.51971 23.30% + Total time: 6.52122 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.5212 | 6.5212 | 6.5212 | 0.0 | 99.89 +Bond | 0.0049597 | 0.0049597 | 0.0049597 | 0.0 | 0.08 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0010627 | 0.0010627 | 0.0010627 | 0.0 | 0.02 +Output | 0.00032106 | 0.00032106 | 0.00032106 | 0.0 | 0.00 +Modify | 0.00083249 | 0.00083249 | 0.00083249 | 0.0 | 0.01 +Other | | 0.0001265 | | | 0.00 + +Nlocal: 9737 ave 9737 max 9737 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 31511 ave 31511 max 31511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5.6393e+06 ave 5.6393e+06 max 5.6393e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5639296 +Ave neighs/atom = 579.16155 +Ave special neighs/atom = 3.1364897 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/examples/amoeba/log.5Jul22.ubiquitin.g++.4 b/examples/amoeba/log.5Jul22.ubiquitin.g++.4 new file mode 100644 index 0000000000..057fdb5f82 --- /dev/null +++ b/examples/amoeba/log.5Jul22.ubiquitin.g++.4 @@ -0,0 +1,162 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# solvated ubiquitin molecule with AMOEBA force field + +units real +boundary p p p +atom_modify sort 0 0.0 + +atom_style amoeba + +bond_style class2 +angle_style amoeba +dihedral_style fourier +improper_style amoeba + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +fix pit all amoeba/pitorsion +fix_modify pit energy yes +fix bit all amoeba/bitorsion bitorsion.ubiquitin.data +fix_modify bit energy yes + +# read data file + +read_data data.ubiquitin fix amtype NULL "Tinker Types" fix pit "pitorsion types" "PiTorsion Coeffs" fix pit pitorsions PiTorsions fix bit bitorsions BiTorsions +Reading data file ... + orthogonal box = (0 0 0) to (54.99 41.91 41.91) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 9737 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 3 = max impropers/atom + reading bonds ... + 6908 bonds + reading angles ... + 5094 angles + reading dihedrals ... + 3297 dihedrals + reading impropers ... + 651 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.049 seconds + +pair_style amoeba +pair_coeff * * amoeba_ubiquitin.prm amoeba_ubiquitin.key +Skipping section: AMOEBA Protein Force Field Atom Classes +Skipping section: Torsion-Torsion Parameters +Skipping section: Biopolymer Atom Type Conversions + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 58 = max # of 1-5 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.001 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.ubiquitin id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 1 +run 5 +AMOEBA force field settings + hal: cut 12 taper 10.8 vscale 0 0 1 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 8 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair amoeba, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + AMOEBA group count: 3196 +Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -35338.057 2856.5938 1955.5431 224.37609 65.00809 5101.5211 -30247.585 -6336.5196 -5795.4272 -6329.8149 -6884.3167 349.52657 77.164877 652.41925 + 1 29.61379 -35356.153 2037.3541 1840.7883 223.90217 64.293945 4166.3385 -30341.522 -6486.773 -6452.8463 -6841.5982 -7386.1106 311.38025 120.72605 545.35513 + 2 78.518242 -35383.65 825.39919 1538.3909 222.55095 62.191009 2648.5321 -30467.814 -5502.9841 -6410.2998 -6396.1829 -6937.8137 217.3515 210.76948 294.28051 + 3 88.8921 -35402.11 938.99299 1162.2914 220.5271 58.832521 2380.644 -30453.516 -1929.5417 -3331.1291 -2769.7218 -3350.5733 117.32302 279.72705 31.237776 + 4 68.740402 -35477.589 2048.0659 858.03795 218.14277 54.460022 3178.7066 -30316.325 2041.1138 594.25938 1665.7799 1030.8539 66.230421 304.28296 -155.80224 + 5 76.267862 -35707.869 2206.6534 736.37385 215.75693 49.401674 3208.1859 -30299.377 2276.9276 536.21124 1893.4621 1258.492 92.097191 299.65604 -228.58369 +Loop time of 2.20325 on 4 procs for 5 steps with 9737 atoms + +Performance: 0.196 ns/day, 122.403 hours/ns, 2.269 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +AMOEBA timing breakdown: + Init time: 0.0117181 0.53% + Hal time: 0.442973 20.14% + Mpole time: 0.287778 13.09% + Induce time: 0.94261 42.86% + Polar time: 0.514081 23.38% + Total time: 2.19916 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1991 | 2.1992 | 2.1996 | 0.0 | 99.82 +Bond | 0.0011873 | 0.0014547 | 0.0016743 | 0.5 | 0.07 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0014371 | 0.0018264 | 0.0020772 | 0.6 | 0.08 +Output | 0.0002413 | 0.00029218 | 0.00037812 | 0.0 | 0.01 +Modify | 0.0002694 | 0.00029873 | 0.00032365 | 0.0 | 0.01 +Other | | 0.000135 | | | 0.01 + +Nlocal: 2434.25 ave 2498 max 2390 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 16683.2 ave 16765 max 16568 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1.40982e+06 ave 1.52088e+06 max 1.30717e+06 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 5639296 +Ave neighs/atom = 579.16155 +Ave special neighs/atom = 3.1364897 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 new file mode 100644 index 0000000000..3837b067f7 --- /dev/null +++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.1 @@ -0,0 +1,150 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# replicate water box with AMOEBA or HIPPO + +units real +boundary p p p + +atom_style amoeba +bond_style class2 +angle_style amoeba +dihedral_style none + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +# read data file + +read_data data.water_box.amoeba fix amtype NULL "Tinker Types" +Reading data file ... + orthogonal box = (0 0 0) to (18.643 18.643 18.643) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 648 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# force field + +pair_style amoeba +pair_coeff * * amoeba_water.prm amoeba_water_box.key + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of 1-5 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 10 +run 100 +AMOEBA force field settings + hal: cut 7 taper 6 vscale 0 0 1 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair amoeba, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + AMOEBA group count: 216 +Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -2172.0637 166.82637 83.732524 0 0 250.5589 -1921.5048 -6181.4178 -4772.1682 -6954.8414 -6817.2437 -272.19967 3173.3481 2229.9454 + 10 105.50186 -2373.7036 136.67877 106.86833 0 0 243.5471 -1926.6873 -8440.8076 -10450.396 -9513.7369 -9664.6007 -301.7395 322.28511 1917.0314 + 20 143.89822 -2358.363 70.950306 76.775658 0 0 147.72596 -1933.1172 -7370.2083 -7728.5515 -11580.39 -8675.2341 -806.78779 780.67516 2096.34 + 30 157.22465 -2375.4739 50.393531 87.108003 0 0 137.50153 -1934.7514 -4449.577 -6946.7795 -7865.2165 -4954.2358 -417.69587 -1004.2877 -36.388669 + 40 150.92481 -2354.1892 78.482464 53.798462 0 0 132.28093 -1930.8371 353.42948 -939.14353 -4636.5062 475.58057 -1073.8523 -1583.9471 -574.21807 + 50 153.0181 -2388.7322 100.20232 65.813823 0 0 166.01614 -1927.6078 3975.1981 1368.1361 425.64533 3886.0124 -1806.8586 -2534.5272 -2118.2395 + 60 155.01494 -2364.3168 92.946192 44.248949 0 0 137.19514 -1928.1623 5793.7546 3524.7523 1420.4096 6108.7958 -1536.5261 -2558.8204 -1501.5292 + 70 166.70755 -2383.503 76.491199 55.01988 0 0 131.51108 -1930.4824 4744.1583 1919.3954 2838.7666 2669.745 -169.21643 -188.08678 -2256.4142 + 80 171.83506 -2388.0612 76.465932 49.1299 0 0 125.59583 -1931.067 2210.3658 -318.23867 330.74353 -395.26693 -43.142216 252.53012 -1987.0412 + 90 175.73401 -2423.8154 90.786573 63.719496 0 0 154.50607 -1930.3915 -916.91571 -3942.3954 -2566.5361 -3414.8202 199.82369 2365.9443 -266.38604 + 100 173.72684 -2422.367 99.75941 57.294464 0 0 157.05387 -1930.2663 -3585.8356 -5734.1341 -5882.0146 -6232.4353 -227.79935 959.68225 404.47924 +Loop time of 9.20176 on 1 procs for 100 steps with 648 atoms + +Performance: 0.939 ns/day, 25.560 hours/ns, 10.867 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +AMOEBA timing breakdown: + Init time: 0.0197604 0.22% + Hal time: 0.384028 4.18% + Mpole time: 0.939829 10.23% + Induce time: 6.03232 65.64% + Polar time: 1.81401 19.74% + Total time: 9.18998 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.1903 | 9.1903 | 9.1903 | 0.0 | 99.88 +Bond | 0.0024644 | 0.0024644 | 0.0024644 | 0.0 | 0.03 +Neigh | 0.0045623 | 0.0045623 | 0.0045623 | 0.0 | 0.05 +Comm | 0.0024492 | 0.0024492 | 0.0024492 | 0.0 | 0.03 +Output | 0.00046866 | 0.00046866 | 0.00046866 | 0.0 | 0.01 +Modify | 0.00071308 | 0.00071308 | 0.00071308 | 0.0 | 0.01 +Other | | 0.000819 | | | 0.01 + +Nlocal: 648 ave 648 max 648 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4290 ave 4290 max 4290 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 98545 ave 98545 max 98545 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 98545 +Ave neighs/atom = 152.07562 +Ave special neighs/atom = 2 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 new file mode 100644 index 0000000000..a42f463747 --- /dev/null +++ b/examples/amoeba/log.5Jul22.water_box.amoeba.g++.4 @@ -0,0 +1,150 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# replicate water box with AMOEBA or HIPPO + +units real +boundary p p p + +atom_style amoeba +bond_style class2 +angle_style amoeba +dihedral_style none + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +# read data file + +read_data data.water_box.amoeba fix amtype NULL "Tinker Types" +Reading data file ... + orthogonal box = (0 0 0) to (18.643 18.643 18.643) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 648 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# force field + +pair_style amoeba +pair_coeff * * amoeba_water.prm amoeba_water_box.key + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of 1-5 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 10 +run 100 +AMOEBA force field settings + hal: cut 7 taper 6 vscale 0 0 1 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair amoeba, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + AMOEBA group count: 216 +Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -2172.0637 166.82637 83.732524 0 0 250.5589 -1921.5048 -6181.4178 -4772.1682 -6954.8414 -6817.2437 -272.19967 3173.3481 2229.9454 + 10 105.50186 -2373.7036 136.67877 106.86833 0 0 243.5471 -1926.6873 -8440.8076 -10450.396 -9513.7369 -9664.6007 -301.7395 322.28511 1917.0314 + 20 143.89822 -2358.363 70.950306 76.775658 0 0 147.72596 -1933.1172 -7370.2083 -7728.5515 -11580.39 -8675.2341 -806.78779 780.67516 2096.34 + 30 157.22465 -2375.4739 50.393531 87.108003 0 0 137.50153 -1934.7514 -4449.577 -6946.7795 -7865.2165 -4954.2358 -417.69587 -1004.2877 -36.388669 + 40 150.92481 -2354.1892 78.482464 53.798462 0 0 132.28093 -1930.8371 353.42948 -939.14353 -4636.5062 475.58057 -1073.8523 -1583.9471 -574.21807 + 50 153.0181 -2388.7322 100.20232 65.813823 0 0 166.01614 -1927.6078 3975.1981 1368.1361 425.64533 3886.0124 -1806.8586 -2534.5272 -2118.2395 + 60 155.01494 -2364.3168 92.946192 44.248949 0 0 137.19514 -1928.1623 5793.7546 3524.7523 1420.4096 6108.7958 -1536.5261 -2558.8204 -1501.5292 + 70 166.70755 -2383.503 76.491199 55.01988 0 0 131.51108 -1930.4824 4744.1583 1919.3954 2838.7666 2669.745 -169.21643 -188.08678 -2256.4142 + 80 171.83506 -2388.0612 76.465932 49.1299 0 0 125.59583 -1931.067 2210.3658 -318.23867 330.74353 -395.26693 -43.142216 252.53012 -1987.0412 + 90 175.73401 -2423.8154 90.786573 63.719496 0 0 154.50607 -1930.3915 -916.91571 -3942.3954 -2566.5361 -3414.8202 199.82369 2365.9443 -266.38604 + 100 173.72684 -2422.367 99.75941 57.294464 0 0 157.05387 -1930.2663 -3585.8356 -5734.1341 -5882.0146 -6232.4353 -227.79935 959.68225 404.47924 +Loop time of 3.56288 on 4 procs for 100 steps with 648 atoms + +Performance: 2.425 ns/day, 9.897 hours/ns, 28.067 timesteps/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +AMOEBA timing breakdown: + Init time: 0.0211994 0.60% + Hal time: 0.112106 3.15% + Mpole time: 0.321265 9.04% + Induce time: 2.48321 69.88% + Polar time: 0.61587 17.33% + Total time: 3.55367 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5543 | 3.5544 | 3.5544 | 0.0 | 99.76 +Bond | 0.00084867 | 0.0008661 | 0.00088053 | 0.0 | 0.02 +Neigh | 0.0014115 | 0.0014132 | 0.0014157 | 0.0 | 0.04 +Comm | 0.0044654 | 0.0045745 | 0.004671 | 0.1 | 0.13 +Output | 0.00037263 | 0.00042347 | 0.00054242 | 0.0 | 0.01 +Modify | 0.00035262 | 0.00036625 | 0.00037678 | 0.0 | 0.01 +Other | | 0.0008691 | | | 0.02 + +Nlocal: 162 ave 164 max 159 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 2568.5 ave 2585 max 2544 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 24636.2 ave 25226 max 23891 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 98545 +Ave neighs/atom = 152.07562 +Ave special neighs/atom = 2 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 new file mode 100644 index 0000000000..60b16d39c1 --- /dev/null +++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.1 @@ -0,0 +1,149 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# water box with AMOEBA or HIPPO + +units real +boundary p p p + +atom_style amoeba +bond_style class2 +angle_style amoeba +dihedral_style none + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +# read data file + +read_data data.water_box.hippo fix amtype NULL "Tinker Types" +Reading data file ... + orthogonal box = (0 0 0) to (18.643 18.643 18.643) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 648 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# force field + +pair_style hippo +pair_coeff * * hippo_water.prm hippo_water_box.key + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of 1-5 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 1 +run 5 +HIPPO force field settings + repulsion: cut 7 taper 6 rscale 0 0 1 1 + qxfer: cut 7 taper 6 mscale 0 0 0.4 1 + dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair hippo, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + HIPPO group count: 216 +Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -2188.594 166.82637 77.478353 0 0 244.30473 -1944.2893 -10859.589 -9285.4645 -11598.049 -11695.254 -282.7072 3164.4148 2495.2578 + 1 29.599499 -2189.0009 110.80903 70.640769 0 0 181.4498 -1950.466 -9781.8027 -8491.8338 -11237.523 -10824.225 -316.85579 2724.3099 2103.706 + 2 77.782401 -2189.0806 26.465487 53.091297 0 0 79.556784 -1959.5139 -5674.5913 -4709.6895 -8454.6227 -7034.3366 -270.02397 1600.8009 1104.5782 + 3 83.751912 -2189.1561 36.936027 32.349803 0 0 69.285831 -1958.3477 1505.3642 2789.4989 -1919.6532 227.71216 3.4467207 240.18575 -91.250567 + 4 59.186129 -2195.3882 116.40559 17.314099 0 0 133.71969 -1947.5231 7666.6109 9441.7634 4355.1915 6787.0543 329.33631 -768.83277 -966.66638 + 5 70.911532 -2215.1422 115.71443 14.75745 0 0 130.47188 -1947.9114 7292.9034 8506.6309 4019.0295 6458.6256 348.80878 -911.32703 -1060.6123 +Loop time of 0.328811 on 1 procs for 5 steps with 648 atoms + +Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +HIPPO timing breakdown: + Init time: 0.000849843 0.26% + Repulse time: 0.0386964 11.79% + Disp time: 0.0176955 5.39% + Mpole time: 0.0625716 19.06% + Induce time: 0.122108 37.20% + Polar time: 0.0762897 23.24% + Qxfer time: 0.010031 3.06% + Total time: 0.328242 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.32826 | 0.32826 | 0.32826 | 0.0 | 99.83 +Bond | 0.00014786 | 0.00014786 | 0.00014786 | 0.0 | 0.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 9.3603e-05 | 9.3603e-05 | 9.3603e-05 | 0.0 | 0.03 +Output | 0.00022715 | 0.00022715 | 0.00022715 | 0.0 | 0.07 +Modify | 5.5594e-05 | 5.5594e-05 | 5.5594e-05 | 0.0 | 0.02 +Other | | 2.723e-05 | | | 0.01 + +Nlocal: 648 ave 648 max 648 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4302 ave 4302 max 4302 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 98585 ave 98585 max 98585 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 98585 +Ave neighs/atom = 152.13735 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 new file mode 100644 index 0000000000..a17781a2b5 --- /dev/null +++ b/examples/amoeba/log.5Jul22.water_box.hippo.g++.4 @@ -0,0 +1,149 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# water box with AMOEBA or HIPPO + +units real +boundary p p p + +atom_style amoeba +bond_style class2 +angle_style amoeba +dihedral_style none + +# per-atom properties required by AMOEBA or HIPPO + +fix amtype all property/atom i_amtype ghost yes +fix extra all property/atom i_amgroup d_redID d_pval ghost yes +fix extra2 all property/atom i_polaxe d2_xyzaxis 3 + +# read data file + +read_data data.water_box.hippo fix amtype NULL "Tinker Types" +Reading data file ... + orthogonal box = (0 0 0) to (18.643 18.643 18.643) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 648 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +# force field + +pair_style hippo +pair_coeff * * hippo_water.prm hippo_water_box.key + +special_bonds lj/coul 0.5 0.5 0.5 one/five yes +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.5 0.5 0.5 + special bond factors coul: 0.5 0.5 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of 1-5 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# thermo output + +compute virial all pressure NULL virial + +thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] + +#dump 1 all custom 10 dump.water_box id type x y z fx fy fz +#dump_modify 1 sort id + +# zero step run + +#run 0 + +# dynamics + +fix 1 all nve + +thermo 1 +run 5 +HIPPO force field settings + repulsion: cut 7 taper 6 rscale 0 0 1 1 + qxfer: cut 7 taper 6 mscale 0 0 0.4 1 + dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1 + multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1 + polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24 + pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 + precondition: cut 4.5 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair hippo, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + HIPPO group count: 216 +Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes + Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] + 0 0 -2188.594 166.82637 77.478353 0 0 244.30473 -1944.2893 -10859.589 -9285.4645 -11598.049 -11695.254 -282.7072 3164.4148 2495.2578 + 1 29.599499 -2189.0009 110.80903 70.640769 0 0 181.4498 -1950.466 -9781.8027 -8491.8338 -11237.523 -10824.225 -316.85579 2724.3099 2103.706 + 2 77.782401 -2189.0806 26.465487 53.091297 0 0 79.556784 -1959.5139 -5674.5913 -4709.6895 -8454.6227 -7034.3366 -270.02397 1600.8009 1104.5782 + 3 83.751912 -2189.1561 36.936027 32.349803 0 0 69.285831 -1958.3477 1505.3642 2789.4989 -1919.6532 227.71216 3.4467207 240.18575 -91.250567 + 4 59.186129 -2195.3882 116.40559 17.314099 0 0 133.71969 -1947.5231 7666.6109 9441.7634 4355.1915 6787.0543 329.33631 -768.83277 -966.66638 + 5 70.911532 -2215.1422 115.71443 14.75745 0 0 130.47188 -1947.9114 7292.9034 8506.6309 4019.0295 6458.6256 348.80878 -911.32703 -1060.6123 +Loop time of 0.122174 on 4 procs for 5 steps with 648 atoms + +Performance: 3.536 ns/day, 6.787 hours/ns, 40.925 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +HIPPO timing breakdown: + Init time: 0.00112002 0.93% + Repulse time: 0.0120679 9.97% + Disp time: 0.00648732 5.36% + Mpole time: 0.0211822 17.50% + Induce time: 0.0497719 41.12% + Polar time: 0.0274737 22.70% + Qxfer time: 0.00294446 2.43% + Total time: 0.121048 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12105 | 0.12112 | 0.12123 | 0.0 | 99.14 +Bond | 5.27e-05 | 5.9124e-05 | 6.5605e-05 | 0.0 | 0.05 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00038065 | 0.0005645 | 0.00066198 | 0.0 | 0.46 +Output | 0.00030705 | 0.00035011 | 0.00042646 | 0.0 | 0.29 +Modify | 2.8994e-05 | 3.163e-05 | 3.6394e-05 | 0.0 | 0.03 +Other | | 4.464e-05 | | | 0.04 + +Nlocal: 162 ave 166 max 159 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 2582.75 ave 2600 max 2559 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 24646.2 ave 25106 max 23932 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 98585 +Ave neighs/atom = 152.13735 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/amoeba/log.water_dimer.amoeba.1 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 similarity index 50% rename from examples/amoeba/log.water_dimer.amoeba.1 rename to examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 index c982de2d9d..f06e3e9380 100644 --- a/examples/amoeba/log.water_dimer.amoeba.1 +++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water dimer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.003 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,15 +76,15 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +AMOEBA force field settings hal: cut 10 taper 8 vscale 0 0 1 1 multipole: cut 10 aewald 0 mscale 0 0 0.4 1 polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -95,44 +97,39 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 2 -Per MPI rank memory allocation (min/avg/max) = 49.59 | 49.59 | 49.59 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + AMOEBA group count: 2 +Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -5.1627563 0.025695395 0.71581114 0 0 0.74150653 -4.4212497 -12260.522 -43226.042 39448.214 -33003.739 -85.160886 -28101.905 -72.971988 - 10 1.1174766 -4.7928792 0.045080327 0.30848527 0 0 0.35356559 -4.4226587 -14728.416 11456.119 -52592.829 -3262.8454 70.868937 29494.268 57.977562 - 20 3.0821934 -5.1387316 0.013108182 0.65694692 0 0 0.6700551 -4.4227393 3007.4148 -25925.326 49641.41 -15284.933 -79.726771 -29005.234 -68.530079 - 30 3.461967 -4.8079248 0.013888863 0.31895667 0 0 0.33284554 -4.423482 8616.211 40027.877 -31134.295 16291.126 72.510013 23088.238 51.407946 - 40 4.2181367 -5.0535921 0.0099009766 0.55796811 0 0 0.56786908 -4.4228557 24239.885 -5761.6967 62095.735 15576.675 -76.240192 -33057.385 -58.850871 - 50 5.216657 -4.8012751 0.0053003148 0.29489399 0 0 0.30019431 -4.4233315 17728.056 44785.731 -21215.714 28613.715 66.24671 20292.137 51.010856 - 60 9.45101 -5.0818046 0.0043357361 0.5118733 0 0 0.51620903 -4.4247372 16893.135 -15068.961 50111.11 13824.77 -75.966047 -34809.168 -52.83183 - 70 10.385926 -4.8250769 0.022572262 0.22235766 0 0 0.24492992 -4.4253547 -1117.3665 19070.918 -36063.612 11648.813 61.067533 25754.59 53.919881 - 80 12.797691 -5.123735 0.023756795 0.48275385 0 0 0.50651065 -4.4264869 -6491.9826 -28436.037 20681.908 -14176.121 -64.024669 -35737.052 -52.583533 - 90 12.569481 -4.8303379 0.060369422 0.15670502 0 0 0.21707444 -4.4259273 -16762.536 1720.5855 -47624.986 -6793.7441 59.966729 30024.566 52.339671 - 100 17.750788 -5.1195235 0.039885925 0.38711474 0 0 0.42700067 -4.4279642 -10817.92 -21833.456 4186.8301 -18211.329 -43.11086 -32664.671 -41.508916 -Loop time of 0.00655818 on 1 procs for 100 steps with 6 atoms + 1 3.4764991 -5.1500622 0.021865831 0.65347737 0 0 0.67534321 -4.4229051 -8987.9108 -37684.452 39410.243 -29356.236 -80.130511 -27322.706 -69.79235 + 2 12.286735 -5.1147506 0.014370337 0.49051077 0 0 0.50488111 -4.4267474 -865.99299 -23430.467 38420.372 -19944.197 -66.155435 -24835.896 -60.583907 + 3 22.599529 -5.0641035 0.0093422156 0.28736734 0 0 0.29670956 -4.4305695 7832.024 -6436.638 34275.274 -8676.6339 -46.038158 -20245.105 -46.202354 + 4 30.447598 -5.0072832 0.0076827791 0.11282886 0 0 0.12051164 -4.432979 12374.854 6652.5061 24658.364 -25.4576 -23.025707 -13137.295 -27.801932 + 5 33.189086 -4.9523094 0.0086012541 0.015399005 0 0 0.024000259 -4.4336573 10023.674 11810.883 8754.5769 3140.658 0.25267021 -3546.6216 -6.83205 +Loop time of 0.000286908 on 1 procs for 5 steps with 6 atoms -Performance: 1317.439 ns/day, 0.018 hours/ns, 15248.138 timesteps/s -98.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1505.709 ns/day, 0.016 hours/ns, 17427.189 timesteps/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000126483 0.0233682 - Hal time: 0.000471055 8.70292 - Mpole time: 0.000619314 11.4421 - Induce time: 0.00270856 50.0417 - Polar time: 0.00147122 27.1814 - Total time: 0.00541261 +AMOEBA timing breakdown: + Init time: 7.417e-06 4.75% + Hal time: 8.458e-06 5.42% + Mpole time: 2.2734e-05 14.57% + Induce time: 7.4016e-05 47.43% + Polar time: 4.2972e-05 27.54% + Total time: 0.00015604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.005443 | 0.005443 | 0.005443 | 0.0 | 83.00 -Bond | 9.6579e-05 | 9.6579e-05 | 9.6579e-05 | 0.0 | 1.47 +Pair | 0.00015922 | 0.00015922 | 0.00015922 | 0.0 | 55.49 +Bond | 5.034e-06 | 5.034e-06 | 5.034e-06 | 0.0 | 1.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7434e-05 | 1.7434e-05 | 1.7434e-05 | 0.0 | 0.27 -Output | 0.0008951 | 0.0008951 | 0.0008951 | 0.0 | 13.65 -Modify | 5.161e-05 | 5.161e-05 | 5.161e-05 | 0.0 | 0.79 -Other | | 5.444e-05 | | | 0.83 +Comm | 8.49e-07 | 8.49e-07 | 8.49e-07 | 0.0 | 0.30 +Output | 0.00011336 | 0.00011336 | 0.00011336 | 0.0 | 39.51 +Modify | 2.093e-06 | 2.093e-06 | 2.093e-06 | 0.0 | 0.73 +Other | | 6.355e-06 | | | 2.21 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/amoeba/log.water_dimer.amoeba.4 b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 similarity index 50% rename from examples/amoeba/log.water_dimer.amoeba.4 rename to examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 index 026fcfdbcc..285d3512bf 100644 --- a/examples/amoeba/log.water_dimer.amoeba.4 +++ b/examples/amoeba/log.5Jul22.water_dimer.amoeba.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water dimer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.004 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,15 +76,15 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +AMOEBA force field settings hal: cut 10 taper 8 vscale 0 0 1 1 multipole: cut 10 aewald 0 mscale 0 0 0.4 1 polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -95,44 +97,39 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 2 -Per MPI rank memory allocation (min/avg/max) = 49.61 | 49.75 | 49.88 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + AMOEBA group count: 2 +Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -5.1627563 0.025695395 0.71581114 0 0 0.74150653 -4.4212497 -12260.522 -43226.042 39448.214 -33003.739 -85.160886 -28101.905 -72.971988 - 10 1.1174766 -4.7928792 0.045080327 0.30848527 0 0 0.35356559 -4.4226587 -14728.416 11456.119 -52592.829 -3262.8454 70.868937 29494.268 57.977562 - 20 3.0821934 -5.1387316 0.013108182 0.65694692 0 0 0.6700551 -4.4227393 3007.4148 -25925.326 49641.41 -15284.933 -79.726771 -29005.234 -68.530079 - 30 3.461967 -4.8079248 0.013888863 0.31895667 0 0 0.33284554 -4.423482 8616.211 40027.877 -31134.295 16291.126 72.510013 23088.238 51.407946 - 40 4.2181367 -5.0535921 0.0099009766 0.55796811 0 0 0.56786908 -4.4228557 24239.885 -5761.6967 62095.735 15576.675 -76.240192 -33057.385 -58.850871 - 50 5.216657 -4.8012751 0.0053003148 0.29489399 0 0 0.30019431 -4.4233315 17728.056 44785.731 -21215.714 28613.715 66.24671 20292.137 51.010856 - 60 9.45101 -5.0818046 0.0043357361 0.5118733 0 0 0.51620903 -4.4247372 16893.135 -15068.961 50111.11 13824.77 -75.966047 -34809.168 -52.83183 - 70 10.385926 -4.8250769 0.022572262 0.22235766 0 0 0.24492992 -4.4253547 -1117.3665 19070.918 -36063.612 11648.813 61.067533 25754.59 53.919881 - 80 12.797691 -5.123735 0.023756795 0.48275385 0 0 0.50651065 -4.4264869 -6491.9826 -28436.037 20681.908 -14176.121 -64.024669 -35737.052 -52.583533 - 90 12.569481 -4.8303379 0.060369422 0.15670502 0 0 0.21707444 -4.4259273 -16762.536 1720.5855 -47624.986 -6793.7441 59.966729 30024.566 52.339671 - 100 17.750788 -5.1195235 0.039885925 0.38711474 0 0 0.42700067 -4.4279642 -10817.92 -21833.456 4186.8301 -18211.329 -43.11086 -32664.671 -41.508916 -Loop time of 0.0167554 on 4 procs for 100 steps with 6 atoms + 1 3.4764991 -5.1500622 0.021865831 0.65347737 0 0 0.67534321 -4.4229051 -8987.9108 -37684.452 39410.243 -29356.236 -80.130511 -27322.706 -69.79235 + 2 12.286735 -5.1147506 0.014370337 0.49051077 0 0 0.50488111 -4.4267474 -865.99299 -23430.467 38420.372 -19944.197 -66.155435 -24835.896 -60.583907 + 3 22.599529 -5.0641035 0.0093422156 0.28736734 0 0 0.29670956 -4.4305695 7832.024 -6436.638 34275.274 -8676.6339 -46.038158 -20245.105 -46.202354 + 4 30.447598 -5.0072832 0.0076827791 0.11282886 0 0 0.12051164 -4.432979 12374.854 6652.5061 24658.364 -25.4576 -23.025707 -13137.295 -27.801932 + 5 33.189086 -4.9523094 0.0086012541 0.015399005 0 0 0.024000259 -4.4336573 10023.674 11810.883 8754.5769 3140.658 0.25267021 -3546.6216 -6.83205 +Loop time of 0.000582267 on 4 procs for 5 steps with 6 atoms -Performance: 515.654 ns/day, 0.047 hours/ns, 5968.213 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 741.928 ns/day, 0.032 hours/ns, 8587.130 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000555846 0.0390251 - Hal time: 0.000129733 0.910835 - Mpole time: 0.000783914 5.50375 - Induce time: 0.0115771 81.2811 - Polar time: 0.00118294 8.30522 - Total time: 0.0142433 +AMOEBA timing breakdown: + Init time: 1.3264e-05 3.71% + Hal time: 3.16275e-06 0.88% + Mpole time: 2.35955e-05 6.60% + Induce time: 0.000290896 81.33% + Polar time: 2.62723e-05 7.34% + Total time: 0.000357696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.013911 | 0.014439 | 0.0147 | 0.3 | 86.18 -Bond | 1.196e-05 | 4.4667e-05 | 8.5848e-05 | 0.0 | 0.27 +Pair | 0.00036015 | 0.00038587 | 0.00040555 | 0.0 | 66.27 +Bond | 1.441e-06 | 3.3365e-06 | 5.265e-06 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00060682 | 0.00082002 | 0.001342 | 0.0 | 4.89 -Output | 0.00098235 | 0.0010281 | 0.0011458 | 0.2 | 6.14 -Modify | 2.2946e-05 | 3.473e-05 | 4.2983e-05 | 0.0 | 0.21 -Other | | 0.0003885 | | | 2.32 +Comm | 2.1512e-05 | 3.3761e-05 | 4.9368e-05 | 0.0 | 5.80 +Output | 0.00012269 | 0.00014666 | 0.00017989 | 0.0 | 25.19 +Modify | 1.659e-06 | 2.0448e-06 | 2.275e-06 | 0.0 | 0.35 +Other | | 1.059e-05 | | | 1.82 Nlocal: 1.5 ave 3 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/amoeba/log.water_dimer.hippo.1 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 similarity index 50% rename from examples/amoeba/log.water_dimer.hippo.1 rename to examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 index 7ec0d856e7..1248c00290 100644 --- a/examples/amoeba/log.water_dimer.hippo.1 +++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water dimer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.003 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,9 +76,9 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +HIPPO force field settings repulsion: cut 10 taper 8 rscale 0 0 1 1 qxfer: cut 10 taper 8 mscale 0 0 0.4 1 dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1 @@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -97,46 +99,41 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 2 -Per MPI rank memory allocation (min/avg/max) = 49.15 | 49.15 | 49.15 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + HIPPO group count: 2 +Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -5.0101954 0.025695395 0.51472748 0 0 0.54042288 -4.4697726 -11875.159 -38149.178 29162.678 -26638.977 -70.63422 -24614.614 -58.505595 - 10 0.75132894 -4.7952077 0.028216017 0.28494196 0 0 0.31315798 -4.4708519 -13243.822 12661.254 -49613.657 -2923.1497 69.449413 29456.684 56.087663 - 20 2.1716525 -5.0036265 0.011809223 0.48875837 0 0 0.50056759 -4.4706925 4371.5298 -22102.532 47044.297 -12243.648 -74.588915 -28903.762 -64.48154 - 30 2.9930198 -4.8261906 0.0091463366 0.30162756 0 0 0.3107739 -4.4708086 9992.4549 41973.539 -20985.339 8415.1715 67.458145 25027.414 40.261795 - 40 3.312268 -4.9802484 0.010400667 0.45076258 0 0 0.46116325 -4.4697189 21565.307 -11602.414 65186.215 10476.902 -83.374203 -33222.094 -64.700001 - 50 4.3187397 -4.8535614 0.0060313545 0.31244652 0 0 0.31847788 -4.4707168 11344.244 45839.35 -21073.749 8438.8954 73.345039 29422.636 43.897876 - 60 4.9127902 -5.0035271 0.0070589202 0.45246538 0 0 0.4595243 -4.4707824 6529.9354 -37107.891 46740.24 9015.2973 -90.41111 -34402.095 -53.57079 - 70 5.3145827 -4.8748857 0.025797484 0.29875503 0 0 0.32455252 -4.4711244 -10208.876 26324.134 -49272.688 -8697.2875 84.479942 36185.667 57.000355 - 80 3.8409793 -5.0262066 0.027669388 0.47104466 0 0 0.49871405 -4.4702464 -9777.1809 -52088.554 28053.855 -6033.4555 -94.607853 -44638.417 -59.108505 - 90 3.0683704 -4.8369716 0.035455716 0.28466932 0 0 0.32012503 -4.4711155 -10626.245 31066.635 -49425.925 -14107.889 87.765958 34632.905 52.101981 - 100 3.5262799 -4.9906817 0.016687539 0.45011301 0 0 0.46680055 -4.4713252 5216.7691 -34991.221 43883.163 6082.1058 -95.830393 -48645.129 -64.784334 -Loop time of 0.00568827 on 1 procs for 100 steps with 6 atoms + 1 2.8239917 -5.0023563 0.021919009 0.46718 0 0 0.48909901 -4.4711684 -8777.4654 -33285.75 30332.24 -23920.463 -67.159404 -23940.605 -56.913519 + 2 9.9359188 -4.9806071 0.014704278 0.34344685 0 0 0.35815113 -4.4743705 -1094.2989 -20777.766 32507.918 -16918.53 -57.217298 -21702.479 -51.827962 + 3 18.15288 -4.9496234 0.010334146 0.19125791 0 0 0.20159205 -4.47748 7115.3453 -5853.149 32274.916 -8557.0355 -41.982111 -17374.865 -42.455978 + 4 24.248994 -4.9153331 0.0093063079 0.065238074 0 0 0.074544382 -4.4793805 11356.801 5716.9586 25838.412 -2135.3667 -22.820662 -10495.224 -28.045156 + 5 26.136423 -4.8829114 0.0095061937 0.0039834608 0 0 0.013489654 -4.4798832 9044.3732 10498.874 11345.536 276.34491 -1.1467483 -1185.8556 -8.820154 +Loop time of 0.000211279 on 1 procs for 5 steps with 6 atoms -Performance: 1518.916 ns/day, 0.016 hours/ns, 17580.041 timesteps/s -76.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2044.690 ns/day, 0.012 hours/ns, 23665.390 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.00011293 0.024348 - Repulse time: 0.000604058 13.0236 - Disp time: 0.000336908 7.26382 - Mpole time: 0.000853828 18.4087 - Induce time: 0.00158723 34.2211 - Polar time: 0.000996193 21.4782 - Qxfer time: 0.000142246 3.06686 - Total time: 0.00463817 +HIPPO timing breakdown: + Init time: 4.768e-06 4.20% + Repulse time: 1.3408e-05 11.81% + Disp time: 9.476e-06 8.35% + Mpole time: 2.1547e-05 18.98% + Induce time: 3.7631e-05 33.14% + Polar time: 2.4333e-05 21.43% + Qxfer time: 2.244e-06 1.98% + Total time: 0.000113542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0046663 | 0.0046663 | 0.0046663 | 0.0 | 82.03 -Bond | 7.8168e-05 | 7.8168e-05 | 7.8168e-05 | 0.0 | 1.37 +Pair | 0.00011535 | 0.00011535 | 0.00011535 | 0.0 | 54.60 +Bond | 3.239e-06 | 3.239e-06 | 3.239e-06 | 0.0 | 1.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.3206e-05 | 1.3206e-05 | 1.3206e-05 | 0.0 | 0.23 -Output | 0.00084402 | 0.00084402 | 0.00084402 | 0.0 | 14.84 -Modify | 3.8896e-05 | 3.8896e-05 | 3.8896e-05 | 0.0 | 0.68 -Other | | 4.77e-05 | | | 0.84 +Comm | 6.41e-07 | 6.41e-07 | 6.41e-07 | 0.0 | 0.30 +Output | 8.5752e-05 | 8.5752e-05 | 8.5752e-05 | 0.0 | 40.59 +Modify | 1.55e-06 | 1.55e-06 | 1.55e-06 | 0.0 | 0.73 +Other | | 4.744e-06 | | | 2.25 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/amoeba/log.water_dimer.hippo.4 b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 similarity index 51% rename from examples/amoeba/log.water_dimer.hippo.4 rename to examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 index cd0767ae54..f25f4bed91 100644 --- a/examples/amoeba/log.water_dimer.hippo.4 +++ b/examples/amoeba/log.5Jul22.water_dimer.hippo.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water dimer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.004 seconds # force field @@ -55,7 +57,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of 1-5 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds + special bonds CPU = 0.000 seconds # thermo output @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_dimer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,9 +76,9 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +HIPPO force field settings repulsion: cut 10 taper 8 rscale 0 0 1 1 qxfer: cut 10 taper 8 mscale 0 0 0.4 1 dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1 @@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -97,46 +99,41 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 2 -Per MPI rank memory allocation (min/avg/max) = 49.18 | 49.31 | 49.44 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + HIPPO group count: 2 +Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -5.0101954 0.025695395 0.51472748 0 0 0.54042288 -4.4697726 -11875.159 -38149.178 29162.678 -26638.977 -70.63422 -24614.614 -58.505595 - 10 0.75132894 -4.7952077 0.028216017 0.28494196 0 0 0.31315798 -4.4708519 -13243.822 12661.254 -49613.657 -2923.1497 69.449413 29456.684 56.087663 - 20 2.1716525 -5.0036265 0.011809223 0.48875837 0 0 0.50056759 -4.4706925 4371.5298 -22102.532 47044.297 -12243.648 -74.588915 -28903.762 -64.48154 - 30 2.9930198 -4.8261906 0.0091463366 0.30162756 0 0 0.3107739 -4.4708086 9992.4549 41973.539 -20985.339 8415.1715 67.458145 25027.414 40.261795 - 40 3.312268 -4.9802484 0.010400667 0.45076258 0 0 0.46116325 -4.4697189 21565.307 -11602.414 65186.215 10476.902 -83.374203 -33222.094 -64.700001 - 50 4.3187397 -4.8535614 0.0060313545 0.31244652 0 0 0.31847788 -4.4707168 11344.244 45839.35 -21073.749 8438.8954 73.345039 29422.636 43.897876 - 60 4.9127902 -5.0035271 0.0070589202 0.45246538 0 0 0.4595243 -4.4707824 6529.9354 -37107.891 46740.24 9015.2973 -90.41111 -34402.095 -53.57079 - 70 5.3145827 -4.8748857 0.025797484 0.29875503 0 0 0.32455252 -4.4711244 -10208.876 26324.134 -49272.688 -8697.2875 84.479942 36185.667 57.000355 - 80 3.8409793 -5.0262066 0.027669388 0.47104466 0 0 0.49871405 -4.4702464 -9777.1809 -52088.554 28053.855 -6033.4555 -94.607853 -44638.417 -59.108505 - 90 3.0683704 -4.8369716 0.035455716 0.28466932 0 0 0.32012503 -4.4711155 -10626.245 31066.635 -49425.925 -14107.889 87.765958 34632.905 52.101981 - 100 3.5262799 -4.9906817 0.016687539 0.45011301 0 0 0.46680055 -4.4713252 5216.7691 -34991.221 43883.163 6082.1058 -95.830393 -48645.129 -64.784334 -Loop time of 0.0133873 on 4 procs for 100 steps with 6 atoms + 1 2.8239917 -5.0023563 0.021919009 0.46718 0 0 0.48909901 -4.4711684 -8777.4654 -33285.75 30332.24 -23920.463 -67.159404 -23940.605 -56.913519 + 2 9.9359188 -4.9806071 0.014704278 0.34344685 0 0 0.35815113 -4.4743705 -1094.2989 -20777.766 32507.918 -16918.53 -57.217298 -21702.479 -51.827962 + 3 18.15288 -4.9496234 0.010334146 0.19125791 0 0 0.20159205 -4.47748 7115.3453 -5853.149 32274.916 -8557.0355 -41.982111 -17374.865 -42.455978 + 4 24.248994 -4.9153331 0.0093063079 0.065238074 0 0 0.074544382 -4.4793805 11356.801 5716.9586 25838.412 -2135.3667 -22.820662 -10495.224 -28.045156 + 5 26.136423 -4.8829114 0.0095061937 0.0039834608 0 0 0.013489654 -4.4798832 9044.3732 10498.874 11345.536 276.34491 -1.1467483 -1185.8556 -8.820154 +Loop time of 0.000515971 on 4 procs for 5 steps with 6 atoms -Performance: 645.386 ns/day, 0.037 hours/ns, 7469.744 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 837.257 ns/day, 0.029 hours/ns, 9690.472 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000581606 0.0545512 - Repulse time: 0.000622984 5.84322 - Disp time: 0.000115637 1.0846 - Mpole time: 0.000994723 9.32991 - Induce time: 0.00737161 69.1413 - Polar time: 0.00091816 8.61179 - Qxfer time: 5.1997e-05 0.487701 - Total time: 0.0106617 +HIPPO timing breakdown: + Init time: 1.26765e-05 4.09% + Repulse time: 1.99082e-05 6.43% + Disp time: 3.16825e-06 1.02% + Mpole time: 3.4956e-05 11.29% + Induce time: 0.000205268 66.29% + Polar time: 3.1924e-05 10.31% + Qxfer time: 1.5545e-06 0.50% + Total time: 0.000309632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.010579 | 0.010896 | 0.011085 | 0.2 | 81.39 -Bond | 1.3578e-05 | 4.3855e-05 | 7.6592e-05 | 0.0 | 0.33 +Pair | 0.0003033 | 0.00032943 | 0.00034747 | 0.0 | 63.85 +Bond | 1.237e-06 | 2.778e-06 | 4.775e-06 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00058533 | 0.00080957 | 0.0011064 | 0.0 | 6.05 -Output | 0.0011175 | 0.0011761 | 0.0013051 | 0.2 | 8.78 -Modify | 2.4304e-05 | 3.4805e-05 | 4.2149e-05 | 0.0 | 0.26 -Other | | 0.0004266 | | | 3.19 +Comm | 1.2356e-05 | 3.1848e-05 | 4.3553e-05 | 0.0 | 6.17 +Output | 0.00012443 | 0.0001412 | 0.00015698 | 0.0 | 27.37 +Modify | 1.428e-06 | 2.0447e-06 | 2.545e-06 | 0.0 | 0.40 +Other | | 8.678e-06 | | | 1.68 Nlocal: 1.5 ave 3 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/amoeba/log.water_hexamer.amoeba.1 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 similarity index 50% rename from examples/amoeba/log.water_hexamer.amoeba.1 rename to examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 index 5cfdcf9338..9182a054c6 100644 --- a/examples/amoeba/log.water_hexamer.amoeba.1 +++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water hexamer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.003 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,15 +76,15 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +AMOEBA force field settings hal: cut 10 taper 8 vscale 0 0 1 1 multipole: cut 10 aewald 0 mscale 0 0 0.4 1 polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -95,43 +97,38 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard - AMOEBA/HIPPO group count: 6 -Per MPI rank memory allocation (min/avg/max) = 49.53 | 49.53 | 49.53 Mbytes + AMOEBA group count: 6 +Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -48.469664 1.9820353 2.2499329 0 0 4.2319683 -44.237696 -26322.671 -28303.103 -27669.614 -22995.296 1312.6688 2624.8394 4042.0489 - 10 6.3616471 -46.626437 1.7910812 0.25704063 0 0 2.0481218 -44.255947 -23813.06 -24671.886 -17167.34 -30208.043 -474.208 -8339.5934 -5278.359 - 20 15.149798 -48.177533 1.1130818 2.007499 0 0 3.1205807 -44.289255 -16468.855 -20150.975 -18596.629 -12107.083 885.52697 6320.1867 3064.949 - 30 17.896968 -45.959274 0.54802739 0.19519937 0 0 0.74322676 -44.309141 -4749.0624 -9053.7792 -182.37209 -6721.7499 -2003.7641 -627.56998 -1658.1301 - 40 16.203813 -46.840973 0.1371751 1.5793326 0 0 1.7165077 -44.303357 9267.4858 6108.7966 4116.4548 16028.336 380.03787 8468.0648 4492.3331 - 50 11.584975 -45.166711 0.017120512 0.28622888 0 0 0.30334939 -44.276308 22189.511 21453.083 22339.471 21668.607 150.93139 1059.5253 200.0668 - 60 10.002055 -45.994946 0.037889337 1.1987062 0 0 1.2365956 -44.251509 30944.004 35801.925 19832.696 36241.326 2042.3054 2320.5193 1660.0834 - 70 11.272241 -45.411622 0.07431614 0.51778317 0 0 0.59209931 -44.248316 32055.564 39306.193 30181.52 25601.501 1373.4778 -4501.0686 -2570.4767 - 80 14.011502 -46.081444 0.089688317 1.006928 0 0 1.0966163 -44.274812 25661.838 38836.598 12603.734 24205.867 -867.36437 -4211.9639 -2820.6725 - 90 17.659498 -46.247295 0.21744649 0.82687716 0 0 1.0443237 -44.308098 12101.207 19426.995 14142.311 1046.299 -2157.5418 -2141.2454 -2621.456 - 100 17.630532 -46.788272 0.61811601 0.9654966 0 0 1.5836126 -44.311254 -4455.3587 3961.5737 -11554.095 -7458.8012 -3120.9771 -1532.1706 -1499.0117 -Loop time of 0.0438592 on 1 procs for 100 steps with 18 atoms + 1 5.318656 -48.202382 1.5369859 2.1322394 0 0 3.6692253 -44.26364 -20236.446 -20385.617 -23104.961 -17727.152 417.52781 2728.2976 3750.7708 + 2 14.415671 -47.491537 0.6389772 1.8136212 0 0 2.4525984 -44.308442 -4127.4968 1051.8436 -10980.156 -3832.1256 -2285.3376 2991.8274 2945.888 + 3 15.996484 -46.59119 0.087228651 1.3862662 0 0 1.4734948 -44.307093 15705.166 28374.161 4124.662 13087.621 -6242.1769 3159.6508 1787.4159 + 4 10.888785 -45.839064 0.062461924 0.96598997 0 0 1.0284519 -44.258837 30226.38 48920.372 15666.108 25051.837 -9443.9251 2603.8275 435.5257 + 5 10.58575 -45.503287 0.071817565 0.64254674 0 0 0.71436431 -44.252503 31899.04 51066.283 18170.57 25448.409 -9478.6752 638.72265 -1011.7679 +Loop time of 0.00100021 on 1 procs for 5 steps with 18 atoms -Performance: 196.994 ns/day, 0.122 hours/ns, 2280.022 timesteps/s -95.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 431.907 ns/day, 0.056 hours/ns, 4998.925 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000324764 0.00770058 - Hal time: 0.00500441 11.8661 - Mpole time: 0.00442974 10.5035 - Induce time: 0.0210286 49.8617 - Polar time: 0.0113696 26.9588 - Total time: 0.042174 +AMOEBA timing breakdown: + Init time: 1.2295e-05 1.38% + Hal time: 6.2308e-05 6.98% + Mpole time: 0.000124591 13.97% + Induce time: 0.000432719 48.51% + Polar time: 0.000259676 29.11% + Total time: 0.000892068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.042221 | 0.042221 | 0.042221 | 0.0 | 96.26 -Bond | 0.00021632 | 0.00021632 | 0.00021632 | 0.0 | 0.49 +Pair | 0.00089392 | 0.00089392 | 0.00089392 | 0.0 | 89.37 +Bond | 6.685e-06 | 6.685e-06 | 6.685e-06 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.6322e-05 | 1.6322e-05 | 1.6322e-05 | 0.0 | 0.04 -Output | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 2.84 -Modify | 7.9638e-05 | 7.9638e-05 | 7.9638e-05 | 0.0 | 0.18 -Other | | 7.889e-05 | | | 0.18 +Comm | 6.67e-07 | 6.67e-07 | 6.67e-07 | 0.0 | 0.07 +Output | 9.0869e-05 | 9.0869e-05 | 9.0869e-05 | 0.0 | 9.08 +Modify | 2.517e-06 | 2.517e-06 | 2.517e-06 | 0.0 | 0.25 +Other | | 5.561e-06 | | | 0.56 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/amoeba/log.water_hexamer.amoeba.4 b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 similarity index 50% rename from examples/amoeba/log.water_hexamer.amoeba.4 rename to examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 index 3a27656e78..5d1e55ed04 100644 --- a/examples/amoeba/log.water_hexamer.amoeba.4 +++ b/examples/amoeba/log.5Jul22.water_hexamer.amoeba.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water hexamer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.004 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,15 +76,15 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +AMOEBA force field settings hal: cut 10 taper 8 vscale 0 0 1 1 multipole: cut 10 aewald 0 mscale 0 0 0.4 1 polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -95,44 +97,39 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 6 -Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + AMOEBA group count: 6 +Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -48.469664 1.9820353 2.2499329 0 0 4.2319683 -44.237696 -26322.671 -28303.103 -27669.614 -22995.296 1312.6688 2624.8394 4042.0489 - 10 6.3616471 -46.626437 1.7910812 0.25704063 0 0 2.0481218 -44.255947 -23813.06 -24671.886 -17167.34 -30208.043 -474.208 -8339.5934 -5278.359 - 20 15.149798 -48.177533 1.1130818 2.007499 0 0 3.1205807 -44.289255 -16468.855 -20150.975 -18596.629 -12107.083 885.52697 6320.1867 3064.949 - 30 17.896968 -45.959274 0.54802739 0.19519937 0 0 0.74322676 -44.309141 -4749.0624 -9053.7792 -182.37209 -6721.7499 -2003.7641 -627.56998 -1658.1301 - 40 16.203813 -46.840973 0.1371751 1.5793326 0 0 1.7165077 -44.303357 9267.4858 6108.7966 4116.4548 16028.336 380.03787 8468.0648 4492.3331 - 50 11.584975 -45.166711 0.017120512 0.28622888 0 0 0.30334939 -44.276308 22189.511 21453.083 22339.471 21668.607 150.93139 1059.5253 200.0668 - 60 10.002055 -45.994946 0.037889337 1.1987062 0 0 1.2365956 -44.251509 30944.004 35801.925 19832.696 36241.326 2042.3054 2320.5193 1660.0834 - 70 11.272241 -45.411622 0.07431614 0.51778317 0 0 0.59209931 -44.248316 32055.564 39306.193 30181.52 25601.501 1373.4778 -4501.0686 -2570.4767 - 80 14.011502 -46.081444 0.089688317 1.006928 0 0 1.0966163 -44.274812 25661.838 38836.598 12603.734 24205.867 -867.36437 -4211.9639 -2820.6725 - 90 17.659498 -46.247295 0.21744649 0.82687716 0 0 1.0443237 -44.308098 12101.207 19426.995 14142.311 1046.299 -2157.5418 -2141.2454 -2621.456 - 100 17.630532 -46.788272 0.61811601 0.9654966 0 0 1.5836126 -44.311254 -4455.3587 3961.5737 -11554.095 -7458.8012 -3120.9771 -1532.1706 -1499.0117 -Loop time of 0.0405754 on 4 procs for 100 steps with 18 atoms + 1 5.318656 -48.202382 1.5369859 2.1322394 0 0 3.6692253 -44.26364 -20236.446 -20385.617 -23104.961 -17727.152 417.52781 2728.2976 3750.7708 + 2 14.415671 -47.491537 0.6389772 1.8136212 0 0 2.4525984 -44.308442 -4127.4968 1051.8436 -10980.156 -3832.1256 -2285.3376 2991.8274 2945.888 + 3 15.996484 -46.59119 0.087228651 1.3862662 0 0 1.4734948 -44.307093 15705.166 28374.161 4124.662 13087.621 -6242.1769 3159.6508 1787.4159 + 4 10.888785 -45.839064 0.062461924 0.96598997 0 0 1.0284519 -44.258837 30226.38 48920.372 15666.108 25051.837 -9443.9251 2603.8275 435.5257 + 5 10.58575 -45.503287 0.071817565 0.64254674 0 0 0.71436431 -44.252503 31899.04 51066.283 18170.57 25448.409 -9478.6752 638.72265 -1011.7679 +Loop time of 0.0015204 on 4 procs for 5 steps with 18 atoms -Performance: 212.937 ns/day, 0.113 hours/ns, 2464.547 timesteps/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 284.136 ns/day, 0.084 hours/ns, 3288.611 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000756446 0.0198927 - Hal time: 0.00120064 3.15739 - Mpole time: 0.00338295 8.89637 - Induce time: 0.0273688 71.9733 - Polar time: 0.00530425 13.9489 - Total time: 0.0380263 +AMOEBA timing breakdown: + Init time: 2.00392e-05 1.57% + Hal time: 2.58605e-05 2.02% + Mpole time: 0.000137192 10.74% + Induce time: 0.000858714 67.22% + Polar time: 0.00023507 18.40% + Total time: 0.00127742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.03816 | 0.038221 | 0.038312 | 0.0 | 94.20 -Bond | 7.0759e-05 | 8.5222e-05 | 0.00010449 | 0.0 | 0.21 +Pair | 0.0012876 | 0.0012913 | 0.0012951 | 0.0 | 84.93 +Bond | 4.076e-06 | 6.434e-06 | 1.0051e-05 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00065721 | 0.00081724 | 0.00093857 | 0.0 | 2.01 -Output | 0.0010275 | 0.0010663 | 0.0011758 | 0.2 | 2.63 -Modify | 3.3884e-05 | 4.422e-05 | 5.7037e-05 | 0.0 | 0.11 -Other | | 0.000341 | | | 0.84 +Comm | 1.4924e-05 | 5.9337e-05 | 8.3417e-05 | 0.0 | 3.90 +Output | 0.00012796 | 0.00014846 | 0.00018928 | 0.0 | 9.76 +Modify | 2.066e-06 | 2.5358e-06 | 3.07e-06 | 0.0 | 0.17 +Other | | 1.236e-05 | | | 0.81 Nlocal: 4.5 ave 6 max 3 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/amoeba/log.water_hexamer.hippo.1 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 similarity index 51% rename from examples/amoeba/log.water_hexamer.hippo.1 rename to examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 index 15d107a11b..d2a70d817d 100644 --- a/examples/amoeba/log.water_hexamer.hippo.1 +++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water hexamer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.004 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,9 +76,9 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +HIPPO force field settings repulsion: cut 10 taper 8 rscale 0 0 1 1 qxfer: cut 10 taper 8 mscale 0 0 0.4 1 dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1 @@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -97,45 +99,40 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard - AMOEBA/HIPPO group count: 6 -Per MPI rank memory allocation (min/avg/max) = 49.1 | 49.1 | 49.1 Mbytes + HIPPO group count: 6 +Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -47.362156 1.9820353 1.6634749 0 0 3.6455102 -43.716646 -34513.768 -42206.078 -31383.641 -29951.584 2850.1184 3579.9253 5768.3698 - 10 11.52238 -45.959856 1.53397 0.085100522 0 0 1.6190706 -43.756903 -28644.676 -34867.94 -19324.955 -32842.522 -370.63233 -6452.0859 -4002.3535 - 20 20.237283 -46.772008 0.54762833 1.3835192 0 0 1.9311476 -43.815361 -10546.356 -10116.359 -17063.425 -6393.701 -1166.7608 4243.6327 3493.9596 - 30 20.666374 -45.011106 0.086797459 0.071122604 0 0 0.15792006 -43.805943 13150.762 15882.022 10964.553 10630.278 -6754.7642 -432.29165 -3783.115 - 40 10.639014 -45.430939 0.18926921 0.96410995 0 0 1.1533792 -43.738441 33402.664 41252.58 19726.586 38211.875 -6166.03 6081.5692 1815.7739 - 50 10.992432 -44.741108 0.19575431 0.25851128 0 0 0.45426559 -43.729815 37696.923 41572.466 33299.43 37168.141 -3254.5134 2.9639226 -1017.3669 - 60 19.748633 -45.461264 0.035287281 0.63217389 0 0 0.66746117 -43.793065 26212.839 28825.788 16048.096 31876.925 3504.5461 135.3505 420.28566 - 70 26.129957 -46.022729 0.30434543 0.56770169 0 0 0.87204711 -43.826579 3919.9866 -2755.6905 11500.428 517.54333 5626.9543 -2238.5786 86.305984 - 80 17.768494 -46.309777 1.1680612 0.45551823 0 0 1.6235794 -43.785801 -18335.898 -22168.789 -14488.992 -20048.346 7343.173 -2646.2196 -2525.6625 - 90 8.3822494 -47.063502 2.0182644 0.88875358 0 0 2.9070179 -43.731724 -33693.203 -43487.996 -15178.35 -43214.494 2412.6411 1993.0113 1780.7512 - 100 8.6486333 -46.517402 1.9551958 0.38696887 0 0 2.3421647 -43.736979 -34734.97 -34372.659 -28372.146 -42286.799 226.18821 40.353457 -755.93912 -Loop time of 0.0399433 on 1 procs for 100 steps with 18 atoms + 1 7.1819351 -47.135822 1.4553325 1.5620463 0 0 3.0173788 -43.754508 -26763.923 -32046.377 -25919.73 -23012.16 1848.028 3578.5744 5396.0234 + 2 18.776762 -46.526843 0.46636815 1.2906982 0 0 1.7570664 -43.818287 -6352.6601 -4602.4631 -11460.465 -4789.8629 -1296.5558 3625.7641 4391.7607 + 3 19.013509 -45.750445 0.043880608 0.9336078 0 0 0.97748841 -43.809471 18351.549 29896.314 6275.5012 17065.39 -6055.8639 3664.6024 3015.6633 + 4 11.017518 -45.12347 0.24124811 0.58878104 0 0 0.83002915 -43.735142 35358.63 54252.632 19050.919 31719.21 -9822.7607 3160.7845 1520.1368 + 5 12.143149 -44.904245 0.22320916 0.3270434 0 0 0.55025256 -43.738653 35160.919 53395.572 20272.979 30653.482 -9511.0241 1392.4959 35.692826 +Loop time of 0.00117792 on 1 procs for 5 steps with 18 atoms -Performance: 216.307 ns/day, 0.111 hours/ns, 2503.548 timesteps/s -92.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 366.749 ns/day, 0.065 hours/ns, 4244.778 timesteps/s +95.2% CPU use with 1 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000295019 0.00770171 - Repulse time: 0.00594736 15.5261 - Disp time: 0.00261218 6.81931 - Mpole time: 0.0069314 18.095 - Induce time: 0.013694 35.7492 - Polar time: 0.00744631 19.4392 - Qxfer time: 0.001375 3.58954 - Total time: 0.0383057 +HIPPO timing breakdown: + Init time: 1.5876e-05 1.52% + Repulse time: 0.000160405 15.32% + Disp time: 5.1301e-05 4.90% + Mpole time: 0.000219996 21.01% + Induce time: 0.000352821 33.70% + Polar time: 0.000218541 20.87% + Qxfer time: 2.7842e-05 2.66% + Total time: 0.00104695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.038344 | 0.038344 | 0.038344 | 0.0 | 96.00 -Bond | 0.00017707 | 0.00017707 | 0.00017707 | 0.0 | 0.44 +Pair | 0.0010494 | 0.0010494 | 0.0010494 | 0.0 | 89.09 +Bond | 7.408e-06 | 7.408e-06 | 7.408e-06 | 0.0 | 0.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.5549e-05 | 1.5549e-05 | 1.5549e-05 | 0.0 | 0.04 -Output | 0.0012682 | 0.0012682 | 0.0012682 | 0.0 | 3.18 -Modify | 7.0869e-05 | 7.0869e-05 | 7.0869e-05 | 0.0 | 0.18 -Other | | 6.745e-05 | | | 0.17 +Comm | 1.032e-06 | 1.032e-06 | 1.032e-06 | 0.0 | 0.09 +Output | 0.00011139 | 0.00011139 | 0.00011139 | 0.0 | 9.46 +Modify | 2.647e-06 | 2.647e-06 | 2.647e-06 | 0.0 | 0.22 +Other | | 6.086e-06 | | | 0.52 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/amoeba/log.water_hexamer.hippo.4 b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 similarity index 50% rename from examples/amoeba/log.water_hexamer.hippo.4 rename to examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 index 4b0d913edd..b33c89a1d0 100644 --- a/examples/amoeba/log.water_hexamer.hippo.4 +++ b/examples/amoeba/log.5Jul22.water_hexamer.hippo.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (24 Mar 2022) +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task # water hexamer with AMOEBA or HIPPO units real @@ -39,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.003 seconds # force field @@ -63,8 +65,8 @@ compute virial all pressure NULL virial thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] -dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz -dump_modify 1 sort id +#dump 1 all custom 10 dump.water_hexamer id type x y z fx fy fz +#dump_modify 1 sort id # zero step run @@ -74,9 +76,9 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 -AMOEBA/HIPPO force field settings +thermo 1 +run 5 +HIPPO force field settings repulsion: cut 10 taper 8 rscale 0 0 1 1 qxfer: cut 10 taper 8 mscale 0 0 0.4 1 dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1 @@ -84,7 +86,7 @@ AMOEBA/HIPPO force field settings polar: cut 10 aewald 0 pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1 precondition: cut 4.5 - generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -97,46 +99,41 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:974) - AMOEBA/HIPPO group count: 6 -Per MPI rank memory allocation (min/avg/max) = 49.13 | 49.13 | 49.13 Mbytes +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) + HIPPO group count: 6 +Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes Step Temp E_pair E_bond E_angle E_dihed E_impro E_mol TotEng Press c_virial[1] c_virial[2] c_virial[3] c_virial[4] c_virial[5] c_virial[6] 0 0 -47.362156 1.9820353 1.6634749 0 0 3.6455102 -43.716646 -34513.768 -42206.078 -31383.641 -29951.584 2850.1184 3579.9253 5768.3698 - 10 11.52238 -45.959856 1.53397 0.085100522 0 0 1.6190706 -43.756903 -28644.676 -34867.94 -19324.955 -32842.522 -370.63233 -6452.0859 -4002.3535 - 20 20.237283 -46.772008 0.54762833 1.3835192 0 0 1.9311476 -43.815361 -10546.356 -10116.359 -17063.425 -6393.701 -1166.7608 4243.6327 3493.9596 - 30 20.666374 -45.011106 0.086797459 0.071122604 0 0 0.15792006 -43.805943 13150.762 15882.022 10964.553 10630.278 -6754.7642 -432.29165 -3783.115 - 40 10.639014 -45.430939 0.18926921 0.96410995 0 0 1.1533792 -43.738441 33402.664 41252.58 19726.586 38211.875 -6166.03 6081.5692 1815.7739 - 50 10.992432 -44.741108 0.19575431 0.25851128 0 0 0.45426559 -43.729815 37696.923 41572.466 33299.43 37168.141 -3254.5134 2.9639226 -1017.3669 - 60 19.748633 -45.461264 0.035287281 0.63217389 0 0 0.66746117 -43.793065 26212.839 28825.788 16048.096 31876.925 3504.5461 135.3505 420.28566 - 70 26.129957 -46.022729 0.30434543 0.56770169 0 0 0.87204711 -43.826579 3919.9866 -2755.6905 11500.428 517.54333 5626.9543 -2238.5786 86.305984 - 80 17.768494 -46.309777 1.1680612 0.45551823 0 0 1.6235794 -43.785801 -18335.898 -22168.789 -14488.992 -20048.346 7343.173 -2646.2196 -2525.6625 - 90 8.3822494 -47.063502 2.0182644 0.88875358 0 0 2.9070179 -43.731724 -33693.203 -43487.996 -15178.35 -43214.494 2412.6411 1993.0113 1780.7512 - 100 8.6486333 -46.517402 1.9551958 0.38696887 0 0 2.3421647 -43.736979 -34734.97 -34372.659 -28372.146 -42286.799 226.18821 40.353457 -755.93912 -Loop time of 0.033787 on 4 procs for 100 steps with 18 atoms + 1 7.1819351 -47.135822 1.4553325 1.5620463 0 0 3.0173788 -43.754508 -26763.923 -32046.377 -25919.73 -23012.16 1848.028 3578.5744 5396.0234 + 2 18.776762 -46.526843 0.46636815 1.2906982 0 0 1.7570664 -43.818287 -6352.6601 -4602.4631 -11460.465 -4789.8629 -1296.5558 3625.7641 4391.7607 + 3 19.013509 -45.750445 0.043880608 0.9336078 0 0 0.97748841 -43.809471 18351.549 29896.314 6275.5012 17065.39 -6055.8639 3664.6024 3015.6633 + 4 11.017518 -45.12347 0.24124811 0.58878104 0 0 0.83002915 -43.735142 35358.63 54252.632 19050.919 31719.21 -9822.7607 3160.7845 1520.1368 + 5 12.143149 -44.904245 0.22320916 0.3270434 0 0 0.55025256 -43.738653 35160.919 53395.572 20272.979 30653.482 -9511.0241 1392.4959 35.692826 +Loop time of 0.000850973 on 4 procs for 5 steps with 18 atoms -Performance: 255.719 ns/day, 0.094 hours/ns, 2959.715 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 507.654 ns/day, 0.047 hours/ns, 5875.629 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads -AMEOBA/HIPPO timing breakdown: - Init time: 0.000724905 0.0236438 - Repulse time: 0.00306516 9.99746 - Disp time: 0.000637502 2.07931 - Mpole time: 0.00397577 12.9676 - Induce time: 0.0181268 59.123 - Polar time: 0.00377543 12.3141 - Qxfer time: 0.000349256 1.13915 - Total time: 0.0306594 +HIPPO timing breakdown: + Init time: 1.6627e-05 2.46% + Repulse time: 9.88147e-05 14.60% + Disp time: 1.35375e-05 2.00% + Mpole time: 0.000103418 15.28% + Induce time: 0.000343719 50.80% + Polar time: 9.3749e-05 13.85% + Qxfer time: 6.64925e-06 0.98% + Total time: 0.000676665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.030576 | 0.030875 | 0.031306 | 0.2 | 91.38 -Bond | 6.4191e-05 | 7.956e-05 | 0.0001014 | 0.0 | 0.24 +Pair | 0.00068159 | 0.00068738 | 0.00069496 | 0.0 | 80.78 +Bond | 3.506e-06 | 3.8025e-06 | 4.338e-06 | 0.0 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00072972 | 0.0012341 | 0.0015501 | 1.0 | 3.65 -Output | 0.0011293 | 0.0011806 | 0.0012922 | 0.2 | 3.49 -Modify | 4.0541e-05 | 4.5677e-05 | 5.4304e-05 | 0.0 | 0.14 -Other | | 0.0003717 | | | 1.10 +Comm | 1.1451e-05 | 4.4141e-05 | 5.7694e-05 | 0.0 | 5.19 +Output | 9.6072e-05 | 0.00010517 | 0.00013106 | 0.0 | 12.36 +Modify | 1.799e-06 | 1.9772e-06 | 2.149e-06 | 0.0 | 0.23 +Other | | 8.507e-06 | | | 1.00 Nlocal: 4.5 ave 6 max 3 min Histogram: 1 0 0 1 0 0 1 0 0 1