diff --git a/examples/ttm/log.26Aug21.ttm.g++.1 b/examples/ttm/log.26Aug21.ttm.g++.1 index 7340e095a7..a0e8ca6f1f 100644 --- a/examples/ttm/log.26Aug21.ttm.g++.1 +++ b/examples/ttm/log.26Aug21.ttm.g++.1 @@ -34,7 +34,7 @@ region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) - create_atoms CPU = 0.003 seconds + create_atoms CPU = 0.005 seconds mass 1 55.845 @@ -47,13 +47,11 @@ neigh_modify every 5 delay 0 check yes fix 1 all nve -fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm +fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom -dump 1 all custom 1000 tmp.dump.ttm id type x y z c_ke c_pe - timestep 0.0001 thermo 100 @@ -73,33 +71,33 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.97 | 10.97 | 10.97 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254543516 371.9188105082105 0 - 100 17.00947824197047 -68446.51095116073 334.6305417428716 0.3760709738059772 - 200 27.90625180507924 -68413.17749063623 301.3358408995842 0.3161167973265658 - 300 32.19243232351598 -68383.2226191097 271.4018727219317 0.2902233631657705 - 400 33.4532840518293 -68355.76078178188 243.9648281740988 0.2545400268100776 - 500 35.52815331681829 -68331.6643206617 219.8831664440165 0.2389083849000776 - 600 40.61109011282667 -68309.39522245103 197.5869310464551 0.3052890341245368 - 700 46.19736836207273 -68290.15919155753 178.4094794163846 0.1982374463651033 - 800 50.43097177176409 -68272.75667145227 161.0251849674132 0.1708816198953868 - 900 52.16219449883412 -68257.88199640217 146.1880396210572 0.1034574178558495 - 1000 53.48751887610941 -68244.41443573481 132.7439331429908 0.06426914262099545 -Loop time of 15.1122 on 1 procs for 1000 steps with 16000 atoms + 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774045 + 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 + 300 32.20115656493127 -68383.19634217303 271.3756381838044 0.2901111802983097 + 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123376 + 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999412 + 600 40.61692458441595 -68309.36124792948 197.5527667607885 0.3056696014124333 + 700 46.20303146200327 -68290.12727395596 178.3775768561404 0.1982123493608405 + 800 50.43750181899325 -68272.72651051797 160.995046695269 0.1708386295858842 + 900 52.1701171463511 -68257.85059865141 146.1567281868866 0.1032829304640773 + 1000 53.49296457217385 -68244.38715993935 132.7166474251701 0.06428993394665879 +Loop time of 17.1447 on 1 procs for 1000 steps with 16000 atoms -Performance: 0.572 ns/day, 41.978 hours/ns, 66.172 timesteps/s +Performance: 0.504 ns/day, 47.624 hours/ns, 58.327 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.929 | 13.929 | 13.929 | 0.0 | 92.17 +Pair | 15.811 | 15.811 | 15.811 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.08636 | 0.08636 | 0.08636 | 0.0 | 0.57 -Output | 0.029141 | 0.029141 | 0.029141 | 0.0 | 0.19 -Modify | 1.0235 | 1.0235 | 1.0235 | 0.0 | 6.77 -Other | | 0.04389 | | | 0.29 +Comm | 0.094539 | 0.094539 | 0.094539 | 0.0 | 0.55 +Output | 0.00093974 | 0.00093974 | 0.00093974 | 0.0 | 0.01 +Modify | 1.1898 | 1.1898 | 1.1898 | 0.0 | 6.94 +Other | | 0.04797 | | | 0.28 Nlocal: 16000.0 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,7 +110,4 @@ Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 - -write_restart tmp.restart.ttm -System init for write_restart ... -Total wall time: 0:00:15 +Total wall time: 0:00:17 diff --git a/examples/ttm/log.26Aug21.ttm.g++.4 b/examples/ttm/log.26Aug21.ttm.g++.4 index 1ba180ef76..3cc6615ed9 100644 --- a/examples/ttm/log.26Aug21.ttm.g++.4 +++ b/examples/ttm/log.26Aug21.ttm.g++.4 @@ -47,13 +47,11 @@ neigh_modify every 5 delay 0 check yes fix 1 all nve -fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm +fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom -dump 1 all custom 1000 tmp.dump.ttm id type x y z c_ke c_pe - timestep 0.0001 thermo 100 @@ -73,33 +71,33 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.845 | 4.845 | 4.845 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254530673 371.9188105082105 0 - 100 16.95254977583874 -68446.65370077227 334.7807307441603 0.3600757576618061 - 200 27.82076000591521 -68413.49962571842 301.6698518274451 0.2923012030382478 - 300 32.28064646099917 -68383.43127112807 271.620630836186 0.2697897656149546 - 400 33.32631162065878 -68356.76508047059 244.9939728689737 0.2059848798035755 - 500 35.13985645761556 -68332.75838831626 220.9563145448484 0.2799090544324762 - 600 39.58297841774112 -68311.05917212959 199.2875787815293 0.2309225167135088 - 700 45.34109481744322 -68291.67926830769 179.95673920187 0.1434664891770075 - 800 49.66116134168288 -68275.00925057202 163.282485803462 0.1598759550824534 - 900 52.17137809502143 -68259.83087950756 148.1293852818856 0.118013038413826 - 1000 54.2344556410713 -68245.61817879432 133.9139611916062 0.1315530159773972 -Loop time of 4.97562 on 4 procs for 1000 steps with 16000 atoms + 100 16.95536995775683 -68446.64765713879 334.7745598327934 0.3602932995006091 + 200 27.82619298359641 -68413.48663012494 301.6568409464845 0.2922875754523596 + 300 32.286609763559 -68383.41369945828 271.6030085280584 0.2698738824780399 + 400 33.33119316198579 -68356.74598240001 244.9747750036312 0.2061586600914007 + 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794571 + 600 39.58922469808519 -68311.03191758461 199.2602622784512 0.231030319616688 + 700 45.34652315787152 -68291.65247941406 179.9297699858465 0.1438135463248857 + 800 49.66707856481077 -68274.98092841901 163.2540575286428 0.1600890300738259 + 900 52.17692450487316 -68259.8031091165 148.1017576370546 0.1177316234407944 + 1000 54.24228199265477 -68245.58589458199 133.8816957314364 0.1314999893461338 +Loop time of 5.03135 on 4 procs for 1000 steps with 16000 atoms -Performance: 1.736 ns/day, 13.821 hours/ns, 200.980 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1.717 ns/day, 13.976 hours/ns, 198.754 timesteps/s +98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.1408 | 4.262 | 4.4044 | 5.5 | 85.66 +Pair | 4.1173 | 4.2634 | 4.3858 | 5.4 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.18288 | 0.3266 | 0.44977 | 20.3 | 6.56 -Output | 0.0091008 | 0.0099765 | 0.01029 | 0.5 | 0.20 -Modify | 0.34765 | 0.35054 | 0.35404 | 0.4 | 7.05 -Other | | 0.02651 | | | 0.53 +Comm | 0.2218 | 0.34547 | 0.49422 | 19.4 | 6.87 +Output | 0.00031185 | 0.00036952 | 0.00044986 | 0.0 | 0.01 +Modify | 0.39294 | 0.39605 | 0.39877 | 0.4 | 7.87 +Other | | 0.02604 | | | 0.52 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -112,7 +110,4 @@ Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 - -write_restart tmp.restart.ttm -System init for write_restart ... Total wall time: 0:00:05 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.1 b/examples/ttm/log.26Aug21.ttm.grid.g++.1 index d88bcae516..a576583557 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.1 +++ b/examples/ttm/log.26Aug21.ttm.grid.g++.1 @@ -47,13 +47,11 @@ neigh_modify every 5 delay 0 check yes fix 1 all nve -fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm.grid +fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom -dump 1 all custom 1000 tmp.dump.ttm.grid id type x y z c_ke c_pe - timestep 0.0001 thermo 100 @@ -73,33 +71,33 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.85 | 13.85 | 13.85 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254543516 371.9188105082105 0 - 100 17.00947824197047 -68446.51095116073 334.6305417428716 0.3760709738059774 - 200 27.90625180507924 -68413.17749063623 301.3358408995842 0.3161167973265658 - 300 32.19243232351597 -68383.2226191097 271.4018727219317 0.2902233631657708 - 400 33.45328405182931 -68355.76078178188 243.9648281740989 0.254540026810078 - 500 35.52815331681825 -68331.66432066172 219.8831664440165 0.2389083849000778 - 600 40.61109011282666 -68309.39522245103 197.5869310464551 0.3052890341245368 - 700 46.19736836207277 -68290.15919155753 178.4094794163846 0.1982374463651032 - 800 50.4309717717641 -68272.75667145227 161.0251849674133 0.1708816198953871 - 900 52.16219449883405 -68257.88199640217 146.1880396210573 0.1034574178558499 - 1000 53.48751887610945 -68244.41443573478 132.7439331429909 0.06426914262099563 -Loop time of 16.6744 on 1 procs for 1000 steps with 16000 atoms + 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 + 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 + 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 + 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 + 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 + 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 + 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 + 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 + 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 + 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 +Loop time of 14.8767 on 1 procs for 1000 steps with 16000 atoms -Performance: 0.518 ns/day, 46.318 hours/ns, 59.972 timesteps/s +Performance: 0.581 ns/day, 41.324 hours/ns, 67.219 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.418 | 15.418 | 15.418 | 0.0 | 92.46 +Pair | 13.759 | 13.759 | 13.759 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.095105 | 0.095105 | 0.095105 | 0.0 | 0.57 -Output | 0.02782 | 0.02782 | 0.02782 | 0.0 | 0.17 -Modify | 1.0867 | 1.0867 | 1.0867 | 0.0 | 6.52 -Other | | 0.04719 | | | 0.28 +Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.59 +Output | 0.00063941 | 0.00063941 | 0.00063941 | 0.0 | 0.00 +Modify | 0.98561 | 0.98561 | 0.98561 | 0.0 | 6.63 +Other | | 0.04396 | | | 0.30 Nlocal: 16000.0 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,7 +110,4 @@ Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 - -write_restart tmp.restart.ttm.grid -System init for write_restart ... -Total wall time: 0:00:16 +Total wall time: 0:00:14 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.4 b/examples/ttm/log.26Aug21.ttm.grid.g++.4 index f72ad9585e..b603c66df9 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.4 +++ b/examples/ttm/log.26Aug21.ttm.grid.g++.4 @@ -47,13 +47,11 @@ neigh_modify every 5 delay 0 check yes fix 1 all nve -fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm.grid +fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom -dump 1 all custom 1000 tmp.dump.ttm.grid id type x y z c_ke c_pe - timestep 0.0001 thermo 100 @@ -73,33 +71,33 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.557 | 6.557 | 6.557 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.843 | 4.843 | 4.843 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254530673 371.9188105082186 0 - 100 16.95254977583874 -68446.65370077227 334.7807307441606 0.3600757576618061 - 200 27.82076000591522 -68413.49962571842 301.669851827445 0.2923012030382476 - 300 32.28064646099917 -68383.43127112807 271.6206308361861 0.2697897656149546 - 400 33.32631162065878 -68356.76508047059 244.9939728689737 0.2059848798035755 - 500 35.13985645761555 -68332.75838831626 220.9563145448483 0.2799090544324762 - 600 39.58297841774112 -68311.05917212959 199.2875787815293 0.2309225167135089 - 700 45.34109481744325 -68291.67926830769 179.9567392018701 0.1434664891770076 - 800 49.66116134168287 -68275.00925057202 163.2824858034622 0.1598759550824539 - 900 52.17137809502142 -68259.83087950756 148.1293852818859 0.1180130384138258 - 1000 54.23445564107136 -68245.61817879431 133.9139611916063 0.1315530159773979 -Loop time of 4.77383 on 4 procs for 1000 steps with 16000 atoms + 100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087 + 200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593 + 300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804 + 400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003 + 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578 + 600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884 + 700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855 + 800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265 + 900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941 + 1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343 +Loop time of 4.95173 on 4 procs for 1000 steps with 16000 atoms -Performance: 1.810 ns/day, 13.261 hours/ns, 209.476 timesteps/s -98.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1.745 ns/day, 13.755 hours/ns, 201.949 timesteps/s +98.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.0601 | 4.1512 | 4.2622 | 4.0 | 86.96 +Pair | 4.1159 | 4.2665 | 4.4446 | 7.1 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16244 | 0.27412 | 0.36544 | 15.5 | 5.74 -Output | 0.0085038 | 0.0088961 | 0.0093065 | 0.3 | 0.19 -Modify | 0.31302 | 0.31333 | 0.31363 | 0.0 | 6.56 -Other | | 0.02623 | | | 0.55 +Comm | 0.14618 | 0.32518 | 0.47663 | 25.8 | 6.57 +Output | 0.00030633 | 0.00034695 | 0.00044693 | 0.0 | 0.01 +Modify | 0.33258 | 0.3333 | 0.33402 | 0.1 | 6.73 +Other | | 0.0264 | | | 0.53 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -112,7 +110,4 @@ Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 - -write_restart tmp.restart.ttm.grid -System init for write_restart ... -Total wall time: 0:00:04 +Total wall time: 0:00:05