From f89a08985eaeca56fd63b87045b6df8112a5a783 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 5 Apr 2022 21:50:36 -0400 Subject: [PATCH] update DPD-BASIC package examples --- examples/PACKAGES/dpd-basic/README | 20 +- examples/PACKAGES/dpd-basic/dpd/in.dpd | 43 + .../dpd-basic/dpd/log.5Apr22.dpd.g++.1 | 154 ++ .../dpd-basic/dpd/log.5Apr22.dpd.g++.4 | 154 ++ .../dpdext.data => dpd_tstat/cg_spce.data} | 2 +- .../dpd-basic/dpd_tstat/cg_spce_table.pot | 354 +++ .../PACKAGES/dpd-basic/dpd_tstat/in.dpd_tstat | 31 + .../dpd_tstat/log.5Apr22.dpd_tstat.g++.1 | 106 + .../dpd_tstat/log.5Apr22.dpd_tstat.g++.4 | 106 + examples/PACKAGES/dpd-basic/dpdext/in.dpdext | 18 +- .../dpd-basic/dpdext/log.5Apr22.dpdext.g++.1 | 153 ++ .../dpd-basic/dpdext/log.5Apr22.dpdext.g++.4 | 153 ++ .../dpd-basic/dpdext_tstat/cg_spce.data | 2197 +---------------- .../dpd-basic/dpdext_tstat/cg_spce_table.pot | 355 +-- .../{in.cg_spce => in.dpdext_tstat} | 8 +- .../dpdext_tstat/log.10Mar21.dpdext.g++.1 | 293 --- .../dpdext_tstat/log.10Mar21.dpdext.g++.4 | 293 --- .../log.5Apr22.dpdext_tstat.g++.1 | 106 + .../log.5Apr22.dpdext_tstat.g++.4 | 106 + 19 files changed, 1494 insertions(+), 3158 deletions(-) create mode 100644 examples/PACKAGES/dpd-basic/dpd/in.dpd create mode 100644 examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.4 rename examples/PACKAGES/dpd-basic/{dpdext/dpdext.data => dpd_tstat/cg_spce.data} (99%) create mode 100644 examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce_table.pot create mode 100644 examples/PACKAGES/dpd-basic/dpd_tstat/in.dpd_tstat create mode 100644 examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.4 create mode 100644 examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.4 mode change 100644 => 120000 examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce.data mode change 100644 => 120000 examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot rename examples/PACKAGES/dpd-basic/dpdext_tstat/{in.cg_spce => in.dpdext_tstat} (76%) delete mode 100644 examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.1 delete mode 100644 examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.4 create mode 100644 examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.4 diff --git a/examples/PACKAGES/dpd-basic/README b/examples/PACKAGES/dpd-basic/README index 43d66c4bd3..aec19f4fcb 100644 --- a/examples/PACKAGES/dpd-basic/README +++ b/examples/PACKAGES/dpd-basic/README @@ -1,10 +1,16 @@ -Examples for Extended Dissipative Particle Dynamics (DPD) ---------------------------------------------------------- -This directory contains examples for extended DPD simulations +Examples for Basic Dissipative Particle Dynamics (DPD) +------------------------------------------------------ +This directory contains examples for DPD simulations using +pair styles from the DPD-BASIC package. -1) 'dpdext' - test case (DPD fluid) for 'dpdext' pair style (in.dpdext) and an initial - configuration (dpdext.data) +1) 'dpd' - simple example (DPD fluid) for 'dpd' pair style (in.dpd) -2) 'dpdext_tstat' - test case (coarse-grained SPC/E water) for 'dpdext/tstat' pair style - (in.cg_spce), an initial configuration (dpdext.data) and tabulated potential +2) 'dpd_tstat' - coarse-grained SPC/E water example for 'dpd/tstat' pair style + (in.dpd_tstat), an initial configuration (dpdext.data) and tabulated potential + (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. + +3) 'dpdext' - simple example (DPD fluid) for 'dpd/ext' pair style (in.dpdext) + +4) 'dpdext_tstat' - coarse-grained SPC/E water example for 'dpd/ext/tstat' pair style + (in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. diff --git a/examples/PACKAGES/dpd-basic/dpd/in.dpd b/examples/PACKAGES/dpd-basic/dpd/in.dpd new file mode 100644 index 0000000000..14612e49a2 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd/in.dpd @@ -0,0 +1,43 @@ +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +region simBox block 0 ${L} 0 ${L} 0 ${L} +create_box 2 simBox +#create_atoms 1 region simBox +create_atoms 1 random 100 12456 simBox +create_atoms 2 random 100 13245 simBox +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd ${T} ${rc} 3854262 + +pair_coeff 1 1 25.0 4.5 1.2 +pair_coeff 1 2 25.1 4.51 1.21 +pair_coeff 2 2 25.2 4.52 1.22 + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 5000 + diff --git a/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.1 b/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.1 new file mode 100644 index 0000000000..4d514c90a6 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + 1 by 1 by 1 MPI processor grid +#create_atoms 1 region simBox +create_atoms 1 random 100 12456 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 100 13245 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd ${T} ${rc} 3854262 +pair_style dpd 1 ${rc} 3854262 +pair_style dpd 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 1.2 +pair_coeff 1 2 25.1 4.51 1.21 +pair_coeff 2 2 25.2 4.52 1.22 + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 5000 + 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 = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes + Step Time Temp Press + 0 0 1 9.5226009 + 100 1 1.9913643 9.2036029 + 200 2 1.6321732 9.2787957 + 300 3 1.3533438 8.3081433 + 400 4 1.2125884 8.0809065 + 500 5 1.0682216 8.0877925 + 600 6 0.99100473 8.1100319 + 700 7 0.99731243 7.8225195 + 800 8 1.0597693 7.8368218 + 900 9 0.99038588 7.9450569 + 1000 10 1.077129 7.5857015 + 1100 11 0.99070336 7.5138128 + 1200 12 1.013894 7.2794857 + 1300 13 1.0433203 7.7439871 + 1400 14 1.0285528 7.5662235 + 1500 15 0.99180601 7.8376313 + 1600 16 0.98059071 8.0243735 + 1700 17 1.0070947 8.3186893 + 1800 18 0.99507569 7.0786393 + 1900 19 1.0040168 7.8120389 + 2000 20 0.98636164 7.472185 + 2100 21 0.95811165 7.7085985 + 2200 22 0.93568327 6.9424246 + 2300 23 0.92804144 8.1239435 + 2400 24 0.94940276 7.6108611 + 2500 25 1.0535153 8.0772721 + 2600 26 1.0902144 7.5609768 + 2700 27 1.0737336 7.8706755 + 2800 28 0.93074581 7.3699993 + 2900 29 1.0440705 7.6454988 + 3000 30 0.93868164 7.841168 + 3100 31 1.0172025 7.6856163 + 3200 32 1.0405368 7.5325735 + 3300 33 0.96721201 7.8262809 + 3400 34 0.90430758 7.1693921 + 3500 35 0.89938433 7.865845 + 3600 36 0.9907178 7.3462971 + 3700 37 1.0311879 7.8876401 + 3800 38 0.98339132 7.3413929 + 3900 39 1.2111264 8.0968408 + 4000 40 1.062489 7.7315959 + 4100 41 0.94737492 7.3386028 + 4200 42 1.0453816 8.2017304 + 4300 43 0.97024897 7.7379624 + 4400 44 0.9553861 7.8047635 + 4500 45 1.043252 7.7486215 + 4600 46 0.98611474 8.1237053 + 4700 47 0.98624285 8.5801642 + 4800 48 0.97176754 7.1540299 + 4900 49 1.0165401 7.3853841 + 5000 50 0.88359115 7.5541592 +Loop time of 0.359916 on 1 procs for 5000 steps with 200 atoms + +Performance: 12002788.048 tau/day, 13892.116 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 69.27 +Neigh | 0.068726 | 0.068726 | 0.068726 | 0.0 | 19.10 +Comm | 0.028691 | 0.028691 | 0.028691 | 0.0 | 7.97 +Output | 0.00066318 | 0.00066318 | 0.00066318 | 0.0 | 0.18 +Modify | 0.0078062 | 0.0078062 | 0.0078062 | 0.0 | 2.17 +Other | | 0.004713 | | | 1.31 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1649 ave 1649 max 1649 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1649 +Ave neighs/atom = 8.245 +Neighbor list builds = 500 +Dangerous builds = 500 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.4 b/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.4 new file mode 100644 index 0000000000..69f849b9d7 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd/log.5Apr22.dpd.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + 1 by 2 by 2 MPI processor grid +#create_atoms 1 region simBox +create_atoms 1 random 100 12456 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 100 13245 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd ${T} ${rc} 3854262 +pair_style dpd 1 ${rc} 3854262 +pair_style dpd 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 1.2 +pair_coeff 1 2 25.1 4.51 1.21 +pair_coeff 2 2 25.2 4.52 1.22 + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 5000 + 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 = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes + Step Time Temp Press + 0 0 1 8.603339 + 100 1 1.8691059 8.9058297 + 200 2 1.4500635 8.7420141 + 300 3 1.3089453 8.3985981 + 400 4 1.1647803 8.2948808 + 500 5 1.1399445 7.7421817 + 600 6 1.0297918 7.2040397 + 700 7 1.046713 7.6115758 + 800 8 0.93523712 7.6885563 + 900 9 0.94701493 7.9662712 + 1000 10 0.99302416 7.7606189 + 1100 11 0.98975674 7.5207427 + 1200 12 0.98661662 7.3565222 + 1300 13 1.0289377 7.6110453 + 1400 14 0.9982501 7.8065701 + 1500 15 1.0043888 7.3957185 + 1600 16 1.0175816 7.7885955 + 1700 17 1.0252117 7.5076258 + 1800 18 1.0275139 8.1052823 + 1900 19 1.0021054 7.0385989 + 2000 20 1.0489009 7.7138149 + 2100 21 0.91250488 7.3540839 + 2200 22 0.92470996 7.9600233 + 2300 23 0.96932725 7.3106045 + 2400 24 0.93443088 7.4594635 + 2500 25 0.95596038 7.2544715 + 2600 26 1.0368594 7.6229263 + 2700 27 0.94639332 7.4869636 + 2800 28 0.99917354 7.9806636 + 2900 29 0.95048071 7.0086404 + 3000 30 0.95226181 7.7807205 + 3100 31 0.95864429 7.8059442 + 3200 32 0.85678761 7.3416027 + 3300 33 0.95951096 7.3467158 + 3400 34 0.97665772 8.2900991 + 3500 35 0.92885927 7.5385993 + 3600 36 1.0455015 8.0627999 + 3700 37 0.91911809 8.0371736 + 3800 38 0.92022241 7.5803999 + 3900 39 1.0465522 7.6920189 + 4000 40 0.98568475 7.4529825 + 4100 41 1.0389372 7.2273346 + 4200 42 1.0257545 7.6081878 + 4300 43 1.0937573 8.2158237 + 4400 44 1.0908817 7.5021567 + 4500 45 1.0482874 7.5924368 + 4600 46 1.1468439 8.0285157 + 4700 47 1.119683 8.3365123 + 4800 48 1.0963877 7.51772 + 4900 49 1.0766762 7.3137035 + 5000 50 1.0359203 7.7354572 +Loop time of 0.148597 on 4 procs for 5000 steps with 200 atoms + +Performance: 29071936.422 tau/day, 33648.075 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.059602 | 0.063397 | 0.068622 | 1.3 | 42.66 +Neigh | 0.017747 | 0.018193 | 0.018698 | 0.3 | 12.24 +Comm | 0.055145 | 0.061014 | 0.065369 | 1.5 | 41.06 +Output | 0.00042708 | 0.00050725 | 0.00071024 | 0.0 | 0.34 +Modify | 0.0023494 | 0.002532 | 0.0026434 | 0.2 | 1.70 +Other | | 0.002953 | | | 1.99 + +Nlocal: 50 ave 52 max 48 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 292.75 ave 299 max 287 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 413.5 ave 441 max 399 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1654 +Ave neighs/atom = 8.27 +Neighbor list builds = 500 +Dangerous builds = 500 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpdext/dpdext.data b/examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce.data similarity index 99% rename from examples/PACKAGES/dpd-basic/dpdext/dpdext.data rename to examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce.data index dddbf6ad6c..d487e2c73c 100644 --- a/examples/PACKAGES/dpd-basic/dpdext/dpdext.data +++ b/examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce.data @@ -1,4 +1,4 @@ - DPD Fluid + Coarse-Grained SPC/E Water 2180 atoms diff --git a/examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce_table.pot b/examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce_table.pot new file mode 100644 index 0000000000..853ff4bec0 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_tstat/cg_spce_table.pot @@ -0,0 +1,354 @@ +VOTCA +N 351 R 2.0 9.0 + +1 2.000000E+00 2.190202E+01 7.229762E+01 +2 2.020000E+00 2.048957E+01 6.887333E+01 +3 2.040000E+00 1.915004E+01 6.500604E+01 +4 2.060000E+00 1.789228E+01 6.069573E+01 +5 2.080000E+00 1.672516E+01 5.594242E+01 +6 2.100000E+00 1.565754E+01 5.074609E+01 +7 2.120000E+00 1.467088E+01 4.787307E+01 +8 2.140000E+00 1.374450E+01 4.471740E+01 +9 2.160000E+00 1.288407E+01 4.127908E+01 +10 2.180000E+00 1.209522E+01 3.755811E+01 +11 2.200000E+00 1.138363E+01 3.355449E+01 +12 2.220000E+00 1.072913E+01 3.188695E+01 +13 2.240000E+00 1.010845E+01 3.017359E+01 +14 2.260000E+00 9.522496E+00 2.841440E+01 +15 2.280000E+00 8.972182E+00 2.660938E+01 +16 2.300000E+00 8.458426E+00 2.475854E+01 +17 2.320000E+00 8.014166E+00 2.006698E+01 +18 2.340000E+00 7.639767E+00 1.777244E+01 +19 2.360000E+00 7.287288E+00 1.787493E+01 +20 2.380000E+00 6.908790E+00 2.037445E+01 +21 2.400000E+00 6.456330E+00 2.527099E+01 +22 2.420000E+00 5.858025E+00 3.384695E+01 +23 2.440000E+00 5.130955E+00 3.814748E+01 +24 2.460000E+00 4.360629E+00 3.817257E+01 +25 2.480000E+00 3.632555E+00 3.392224E+01 +26 2.500000E+00 3.032242E+00 2.539647E+01 +27 2.520000E+00 2.547993E+00 2.297813E+01 +28 2.540000E+00 2.115131E+00 2.025763E+01 +29 2.560000E+00 1.739702E+00 1.723497E+01 +30 2.580000E+00 1.427747E+00 1.391013E+01 +31 2.600000E+00 1.185311E+00 1.028314E+01 +32 2.620000E+00 9.860176E-01 9.578245E+00 +33 2.640000E+00 8.048986E-01 8.465708E+00 +34 2.660000E+00 6.501069E-01 6.945526E+00 +35 2.680000E+00 5.297952E-01 5.017699E+00 +36 2.700000E+00 4.521166E-01 2.682227E+00 +37 2.720000E+00 3.986447E-01 2.615311E+00 +38 2.740000E+00 3.494900E-01 2.250522E+00 +39 2.760000E+00 3.106097E-01 1.587859E+00 +40 2.780000E+00 2.879614E-01 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+349 8.960000E+00 4.516330E-04 7.824320E-03 +350 8.980000E+00 2.593567E-04 1.134707E-02 +351 9.000000E+00 0.000000E+00 1.453236E-02 diff --git a/examples/PACKAGES/dpd-basic/dpd_tstat/in.dpd_tstat b/examples/PACKAGES/dpd-basic/dpd_tstat/in.dpd_tstat new file mode 100644 index 0000000000..a7fff24a23 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_tstat/in.dpd_tstat @@ -0,0 +1,31 @@ +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data + +pair_style hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 dpd/tstat 10.0 ${rcD} + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 1000 diff --git a/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.1 b/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.1 new file mode 100644 index 0000000000..428ee4651a --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0 0 0) to (40.31 40.31 40.31) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.003 seconds + +pair_style hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465) +pair_coeff 1 1 dpd/tstat 10.0 ${rcD} +pair_coeff 1 1 dpd/tstat 10.0 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 1000 + generated 0 of 0 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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair dpd/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes + Step Time Temp Press + 0 0 300 7459.7935 + 100 100 309.27219 6997.2438 + 200 200 311.23318 9940.3922 + 300 300 300.14145 7970.3486 + 400 400 293.17924 8390.7272 + 500 500 285.9647 7304.1147 + 600 600 291.15512 6605.1675 + 700 700 294.54557 7708.3815 + 800 800 288.72442 8641.2675 + 900 900 294.83288 7145.1684 + 1000 1000 291.12446 8525.4556 +Loop time of 10.1894 on 1 procs for 1000 steps with 2180 atoms + +Performance: 8.479 ns/day, 2.830 hours/ns, 98.141 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.02 | 10.02 | 10.02 | 0.0 | 98.34 +Neigh | 0.087623 | 0.087623 | 0.087623 | 0.0 | 0.86 +Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 0.54 +Output | 0.00026505 | 0.00026505 | 0.00026505 | 0.0 | 0.00 +Modify | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.14 +Other | | 0.01163 | | | 0.11 + +Nlocal: 2180 ave 2180 max 2180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6741 ave 6741 max 6741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 261567 ave 261567 max 261567 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 261567 +Ave neighs/atom = 119.98486 +Neighbor list builds = 14 +Dangerous builds = 0 +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.4 b/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.4 new file mode 100644 index 0000000000..f20bde0e6b --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_tstat/log.5Apr22.dpd_tstat.g++.4 @@ -0,0 +1,106 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0 0 0) to (40.31 40.31 40.31) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.003 seconds + +pair_style hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465) +pair_coeff 1 1 dpd/tstat 10.0 ${rcD} +pair_coeff 1 1 dpd/tstat 10.0 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 1000 + generated 0 of 0 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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair dpd/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes + Step Time Temp Press + 0 0 300 7929.9249 + 100 100 305.51763 8531.8105 + 200 200 304.43334 8697.989 + 300 300 292.42805 6865.4712 + 400 400 300.66447 7606.6995 + 500 500 298.43456 8713.2403 + 600 600 298.10981 6913.5475 + 700 700 297.39737 9121.8642 + 800 800 298.23888 7833.1307 + 900 900 293.91793 8423.8417 + 1000 1000 299.65933 7974.9976 +Loop time of 2.82436 on 4 procs for 1000 steps with 2180 atoms + +Performance: 30.591 ns/day, 0.785 hours/ns, 354.062 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6238 | 2.644 | 2.6909 | 1.7 | 93.61 +Neigh | 0.021524 | 0.021958 | 0.022778 | 0.3 | 0.78 +Comm | 0.10035 | 0.1479 | 0.16842 | 7.2 | 5.24 +Output | 0.00019058 | 0.00021173 | 0.00026852 | 0.0 | 0.01 +Modify | 0.0041395 | 0.0041846 | 0.0042798 | 0.1 | 0.15 +Other | | 0.006091 | | | 0.22 + +Nlocal: 545 ave 559 max 536 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 3613.5 ave 3634 max 3604 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Neighs: 65402 ave 68101 max 63621 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 261608 +Ave neighs/atom = 120.00367 +Neighbor list builds = 14 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dpd-basic/dpdext/in.dpdext b/examples/PACKAGES/dpd-basic/dpdext/in.dpdext index 726f3a7b39..9f87743fed 100644 --- a/examples/PACKAGES/dpd-basic/dpdext/in.dpdext +++ b/examples/PACKAGES/dpd-basic/dpdext/in.dpdext @@ -4,9 +4,9 @@ variable T equal 1.0 variable rc equal 1.0 variable rcD equal 1.2 -units lj +units lj boundary p p p -atom_style atomic +atom_style atomic dimension 3 newton on comm_modify vel yes @@ -16,29 +16,27 @@ variable L equal 5.0 lattice fcc 3.0 region simBox block 0 ${L} 0 ${L} 0 ${L} create_box 2 simBox -#create_atoms 1 region simBox -create_atoms 1 random 100 132456 simBox -create_atoms 2 random 100 132456 simBox +create_atoms 1 random 100 12456 simBox +create_atoms 2 random 100 13245 simBox mass 1 1.0 mass 2 2.0 ### -pair_style dpd/ext ${T} ${rc} 3854262 +pair_style dpd/ext ${T} ${rc} 3854262 pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} -timestep 0.01 +timestep 0.01 run_style verlet velocity all create ${T} 68768932 thermo_style custom step time temp press -thermo 500 +thermo 100 fix 1 all nve -run 50000 +run 5000 -write_data final.data pair ij \ No newline at end of file diff --git a/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.1 b/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.1 new file mode 100644 index 0000000000..660b4f464d --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.1 @@ -0,0 +1,153 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 100 12456 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 100 13245 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd/ext ${T} ${rc} 3854262 +pair_style dpd/ext 1 ${rc} 3854262 +pair_style dpd/ext 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} +pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} +pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 5000 + 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 = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/ext, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes + Step Time Temp Press + 0 0 1 10.864186 + 100 1 1.1314376 7.1955963 + 200 2 1.0058948 8.4574538 + 300 3 0.93292241 7.7033353 + 400 4 0.93599378 7.9649888 + 500 5 1.0390423 7.9498546 + 600 6 1.0750333 7.3594973 + 700 7 1.119325 7.1843859 + 800 8 0.96727219 6.8327896 + 900 9 0.98826001 8.1974994 + 1000 10 1.105819 7.8830702 + 1100 11 0.99559202 7.8295372 + 1200 12 0.9210428 8.2045593 + 1300 13 0.96628584 8.6531905 + 1400 14 1.1808689 7.7659964 + 1500 15 0.96208743 7.9977415 + 1600 16 1.0080123 7.6254557 + 1700 17 0.96910957 8.3643075 + 1800 18 1.0562621 7.5966268 + 1900 19 0.93109173 7.7944606 + 2000 20 1.1126085 9.3753501 + 2100 21 1.1328553 7.6293793 + 2200 22 0.8964042 7.5985061 + 2300 23 1.0043044 8.0016943 + 2400 24 1.0319521 8.1249684 + 2500 25 0.95913468 7.2383318 + 2600 26 0.99480311 7.6491295 + 2700 27 0.9735191 7.5004628 + 2800 28 0.96145308 8.222045 + 2900 29 1.0131071 6.6390842 + 3000 30 0.99463836 7.0147693 + 3100 31 0.96803993 8.2738796 + 3200 32 0.94066026 9.476403 + 3300 33 0.97401823 6.409563 + 3400 34 1.0548493 7.7301555 + 3500 35 0.98567796 8.2949868 + 3600 36 0.86621746 7.4759028 + 3700 37 0.94934175 8.1189998 + 3800 38 0.9626774 7.7986715 + 3900 39 0.95728518 6.8669836 + 4000 40 1.0866412 7.41281 + 4100 41 0.98873564 6.4612262 + 4200 42 0.9109925 7.1806331 + 4300 43 1.0344723 8.4617679 + 4400 44 0.98920584 7.3622901 + 4500 45 0.99386139 6.8002442 + 4600 46 1.0947487 6.8868352 + 4700 47 0.98789482 7.8428621 + 4800 48 1.0035907 8.3878628 + 4900 49 1.0336467 8.1592349 + 5000 50 1.0870964 8.217988 +Loop time of 0.907286 on 1 procs for 5000 steps with 200 atoms + +Performance: 4761453.941 tau/day, 5510.942 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.79672 | 0.79672 | 0.79672 | 0.0 | 87.81 +Neigh | 0.066416 | 0.066416 | 0.066416 | 0.0 | 7.32 +Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 3.28 +Output | 0.0010415 | 0.0010415 | 0.0010415 | 0.0 | 0.11 +Modify | 0.0078915 | 0.0078915 | 0.0078915 | 0.0 | 0.87 +Other | | 0.005414 | | | 0.60 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 563 ave 563 max 563 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1624 ave 1624 max 1624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1624 +Ave neighs/atom = 8.12 +Neighbor list builds = 500 +Dangerous builds = 500 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.4 b/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.4 new file mode 100644 index 0000000000..3b505741a8 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpdext/log.5Apr22.dpdext.g++.4 @@ -0,0 +1,153 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + 1 by 2 by 2 MPI processor grid +create_atoms 1 random 100 12456 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 100 13245 simBox +Created 100 atoms + using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd/ext ${T} ${rc} 3854262 +pair_style dpd/ext 1 ${rc} 3854262 +pair_style dpd/ext 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} +pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} +pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 5000 + 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 = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/ext, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes + Step Time Temp Press + 0 0 1 9.2729849 + 100 1 1.1416138 7.7058466 + 200 2 0.91696292 8.1601454 + 300 3 0.96358166 6.7987934 + 400 4 0.94726377 7.6196059 + 500 5 1.0941462 7.5974711 + 600 6 0.91469027 8.3921536 + 700 7 1.0912559 7.362721 + 800 8 0.96537861 9.2089379 + 900 9 0.9986577 8.0072887 + 1000 10 0.9580071 7.2399027 + 1100 11 0.94763774 7.8075521 + 1200 12 0.9942368 7.5215461 + 1300 13 1.0312465 8.2684258 + 1400 14 0.95133276 7.2734722 + 1500 15 0.97273431 7.1831939 + 1600 16 1.0052028 7.929104 + 1700 17 0.93909435 8.2831308 + 1800 18 1.0647294 8.850861 + 1900 19 1.0268112 7.2828461 + 2000 20 0.91293528 8.208191 + 2100 21 0.94719411 8.3353929 + 2200 22 0.90507637 9.1708397 + 2300 23 1.0663386 7.1415871 + 2400 24 1.0132089 9.2210634 + 2500 25 1.0633849 8.3368039 + 2600 26 0.95803955 8.8247976 + 2700 27 0.95264552 7.3204561 + 2800 28 0.93548595 7.290555 + 2900 29 0.96876322 7.4969147 + 3000 30 0.99554648 8.2055023 + 3100 31 1.0190751 7.907751 + 3200 32 1.0887502 7.7247246 + 3300 33 1.0059692 7.4039814 + 3400 34 1.0055991 7.3469353 + 3500 35 1.0067689 7.2161248 + 3600 36 1.1103667 8.4373236 + 3700 37 1.0668979 7.1922528 + 3800 38 0.97902043 5.5426601 + 3900 39 1.0268733 6.7786635 + 4000 40 1.0036613 7.8078466 + 4100 41 1.0714377 7.4129166 + 4200 42 0.99168608 6.0096099 + 4300 43 1.084818 7.4932992 + 4400 44 0.98348896 8.9950057 + 4500 45 1.045253 6.1309568 + 4600 46 1.0266723 6.3227645 + 4700 47 1.0183525 8.1505786 + 4800 48 1.0527309 8.2824928 + 4900 49 0.96877903 7.6341751 + 5000 50 1.0178917 7.5037327 +Loop time of 0.320182 on 4 procs for 5000 steps with 200 atoms + +Performance: 13492326.176 tau/day, 15616.118 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20185 | 0.21019 | 0.2166 | 1.4 | 65.65 +Neigh | 0.017652 | 0.018339 | 0.019085 | 0.5 | 5.73 +Comm | 0.076802 | 0.084707 | 0.094197 | 2.6 | 26.46 +Output | 0.00057039 | 0.00066408 | 0.00093301 | 0.0 | 0.21 +Modify | 0.0025036 | 0.0027709 | 0.0030403 | 0.5 | 0.87 +Other | | 0.003508 | | | 1.10 + +Nlocal: 50 ave 53 max 45 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 288.5 ave 300 max 279 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 418.25 ave 438 max 384 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 1673 +Ave neighs/atom = 8.365 +Neighbor list builds = 500 +Dangerous builds = 500 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce.data b/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce.data deleted file mode 100644 index d487e2c73c..0000000000 --- a/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce.data +++ /dev/null @@ -1,2196 +0,0 @@ - Coarse-Grained SPC/E Water - - 2180 atoms - - 1 atom types - - 0.0000000E+00 40.310000000000 xlo xhi - 0.0000000E+00 40.310000000000 ylo yhi - 0.0000000E+00 40.310000000000 zlo zhi - - Masses - -1 18.01540 - - Atoms - -1 1 2.815000E+01 5.430000E+00 2.370000E+00 -2 1 1.890000E+00 2.957000E+01 1.761000E+01 -3 1 8.920000E+00 3.556000E+01 8.240000E+00 -4 1 2.307000E+01 9.600000E+00 4.710000E+00 -5 1 1.688000E+01 8.940000E+00 3.880000E+00 -6 1 2.571000E+01 1.277000E+01 1.056000E+01 -7 1 2.788000E+01 3.328000E+01 1.300000E-01 -8 1 3.287000E+01 2.050000E+00 1.368000E+01 -9 1 4.900000E+00 2.183000E+01 1.751000E+01 -10 1 9.670000E+00 3.108000E+01 1.843000E+01 -11 1 1.233000E+01 3.490000E+00 1.091000E+01 -12 1 6.630000E+00 1.581000E+01 3.455000E+01 -13 1 3.951000E+01 2.047000E+01 2.288000E+01 -14 1 3.977000E+01 3.173000E+01 9.060000E+00 -15 1 5.370000E+00 8.940000E+00 3.646000E+01 -16 1 2.129000E+01 3.853000E+01 3.468000E+01 -17 1 1.987000E+01 2.677000E+01 3.762000E+01 -18 1 2.658000E+01 3.167000E+01 2.280000E+00 -19 1 1.231000E+01 3.336000E+01 1.098000E+01 -20 1 7.310000E+00 1.410000E+01 1.654000E+01 -21 1 3.388000E+01 2.584000E+01 1.677000E+01 -22 1 1.115000E+01 3.070000E+00 3.992000E+01 -23 1 3.171000E+01 3.195000E+01 2.267000E+01 -24 1 5.960000E+00 3.507000E+01 1.230000E+01 -25 1 2.904000E+01 1.740000E+00 9.460000E+00 -26 1 1.539000E+01 2.686000E+01 2.030000E+00 -27 1 3.890000E+00 2.148000E+01 2.877000E+01 -28 1 4.550000E+00 2.800000E+01 2.431000E+01 -29 1 9.680000E+00 3.992000E+01 2.964000E+01 -30 1 2.560000E+00 3.939000E+01 2.987000E+01 -31 1 4.960000E+00 2.280000E+01 6.230000E+00 -32 1 2.795000E+01 3.511000E+01 9.810000E+00 -33 1 3.254000E+01 3.032000E+01 3.025000E+01 -34 1 2.292000E+01 3.033000E+01 1.730000E+01 -35 1 2.190000E+00 2.025000E+01 3.929000E+01 -36 1 9.460000E+00 3.815000E+01 6.950000E+00 -37 1 2.409000E+01 2.885000E+01 7.730000E+00 -38 1 3.711000E+01 3.888000E+01 3.314000E+01 -39 1 3.492000E+01 1.987000E+01 8.240000E+00 -40 1 1.350000E+00 3.799000E+01 3.885000E+01 -41 1 3.289000E+01 3.289000E+01 1.859000E+01 -42 1 3.337000E+01 1.603000E+01 3.141000E+01 -43 1 5.120000E+00 6.540000E+00 3.231000E+01 -44 1 5.080000E+00 3.640000E+00 2.178000E+01 -45 1 7.090000E+00 1.072000E+01 1.911000E+01 -46 1 2.804000E+01 1.444000E+01 2.027000E+01 -47 1 2.972000E+01 3.928000E+01 2.997000E+01 -48 1 2.170000E+01 3.263000E+01 3.100000E+01 -49 1 3.063000E+01 8.940000E+00 3.410000E+00 -50 1 2.400000E+00 1.484000E+01 2.534000E+01 -51 1 2.128000E+01 3.944000E+01 1.892000E+01 -52 1 3.616000E+01 3.993000E+01 1.443000E+01 -53 1 2.416000E+01 2.414000E+01 1.280000E+01 -54 1 3.177000E+01 1.047000E+01 1.568000E+01 -55 1 4.024000E+01 1.188000E+01 3.343000E+01 -56 1 6.040000E+00 1.367000E+01 4.028000E+01 -57 1 1.537000E+01 3.589000E+01 6.930000E+00 -58 1 1.231000E+01 2.220000E+00 1.471000E+01 -59 1 3.450000E+00 4.810000E+00 2.487000E+01 -60 1 1.589000E+01 2.520000E+00 1.705000E+01 -61 1 3.705000E+01 3.620000E+01 6.730000E+00 -62 1 3.777000E+01 2.710000E+01 4.029000E+01 -63 1 8.260000E+00 2.033000E+01 4.030000E+01 -64 1 8.210000E+00 3.558000E+01 1.717000E+01 -65 1 3.338000E+01 1.389000E+01 2.210000E+01 -66 1 1.454000E+01 1.650000E+00 1.300000E+01 -67 1 1.977000E+01 3.489000E+01 1.751000E+01 -68 1 5.630000E+00 4.220000E+00 3.875000E+01 -69 1 7.570000E+00 2.576000E+01 1.371000E+01 -70 1 9.340000E+00 3.392000E+01 3.538000E+01 -71 1 2.116000E+01 8.590000E+00 1.475000E+01 -72 1 2.328000E+01 4.022000E+01 1.138000E+01 -73 1 1.298000E+01 3.479000E+01 2.338000E+01 -74 1 2.232000E+01 3.339000E+01 5.320000E+00 -75 1 3.290000E+00 3.240000E+01 2.024000E+01 -76 1 3.794000E+01 3.982000E+01 1.790000E+00 -77 1 1.111000E+01 1.440000E+01 2.301000E+01 -78 1 2.556000E+01 1.714000E+01 1.684000E+01 -79 1 2.500000E+00 2.474000E+01 2.028000E+01 -80 1 1.692000E+01 3.837000E+01 1.303000E+01 -81 1 6.310000E+00 2.551000E+01 3.960000E+01 -82 1 2.402000E+01 1.966000E+01 2.905000E+01 -83 1 2.216000E+01 9.500000E+00 2.543000E+01 -84 1 2.006000E+01 3.431000E+01 4.260000E+00 -85 1 2.198000E+01 8.670000E+00 2.806000E+01 -86 1 1.465000E+01 2.763000E+01 8.340000E+00 -87 1 3.975000E+01 3.870000E+00 3.701000E+01 -88 1 2.952000E+01 7.340000E+00 5.310000E+00 -89 1 2.759000E+01 1.589000E+01 3.402000E+01 -90 1 3.746000E+01 3.945000E+01 2.486000E+01 -91 1 2.370000E+01 2.429000E+01 2.803000E+01 -92 1 1.270000E+01 1.653000E+01 2.314000E+01 -93 1 1.653000E+01 2.786000E+01 2.885000E+01 -94 1 3.146000E+01 2.340000E+00 8.320000E+00 -95 1 3.406000E+01 2.124000E+01 2.389000E+01 -96 1 5.130000E+00 1.574000E+01 8.360000E+00 -97 1 3.087000E+01 6.020000E+00 2.295000E+01 -98 1 3.607000E+01 3.674000E+01 9.200000E+00 -99 1 2.507000E+01 2.107000E+01 3.778000E+01 -100 1 3.351000E+01 4.870000E+00 1.301000E+01 -101 1 2.978000E+01 1.879000E+01 1.277000E+01 -102 1 2.496000E+01 1.400000E-01 3.900000E+01 -103 1 3.761000E+01 3.179000E+01 2.540000E+00 -104 1 2.600000E+00 6.800000E+00 3.347000E+01 -105 1 2.570000E+01 3.173000E+01 1.831000E+01 -106 1 9.460000E+00 1.524000E+01 2.542000E+01 -107 1 2.255000E+01 2.515000E+01 2.190000E+00 -108 1 1.902000E+01 1.988000E+01 3.138000E+01 -109 1 9.450000E+00 3.164000E+01 2.652000E+01 -110 1 6.810000E+00 9.420000E+00 1.463000E+01 -111 1 1.651000E+01 5.200000E+00 2.836000E+01 -112 1 2.234000E+01 2.475000E+01 3.956000E+01 -113 1 3.805000E+01 2.946000E+01 9.080000E+00 -114 1 3.553000E+01 1.590000E+01 1.032000E+01 -115 1 2.565000E+01 3.402000E+01 1.062000E+01 -116 1 1.554000E+01 5.410000E+00 3.926000E+01 -117 1 2.449000E+01 1.282000E+01 1.305000E+01 -118 1 1.590000E+00 3.743000E+01 3.398000E+01 -119 1 1.954000E+01 9.570000E+00 1.179000E+01 -120 1 9.870000E+00 1.497000E+01 1.872000E+01 -121 1 2.925000E+01 3.397000E+01 7.650000E+00 -122 1 2.738000E+01 3.514000E+01 2.980000E+01 -123 1 3.704000E+01 2.310000E+00 2.189000E+01 -124 1 1.988000E+01 1.471000E+01 1.600000E-01 -125 1 1.118000E+01 1.476000E+01 3.354000E+01 -126 1 3.100000E-01 2.588000E+01 3.313000E+01 -127 1 3.437000E+01 2.586000E+01 2.337000E+01 -128 1 3.931000E+01 3.398000E+01 3.424000E+01 -129 1 7.070000E+00 3.063000E+01 2.188000E+01 -130 1 1.840000E+00 1.104000E+01 1.974000E+01 -131 1 1.924000E+01 3.244000E+01 3.670000E+01 -132 1 1.675000E+01 3.463000E+01 1.524000E+01 -133 1 1.670000E+01 3.557000E+01 2.765000E+01 -134 1 3.999000E+01 3.970000E+01 2.385000E+01 -135 1 3.096000E+01 5.990000E+00 1.962000E+01 -136 1 2.357000E+01 1.297000E+01 2.012000E+01 -137 1 5.010000E+00 1.524000E+01 3.843000E+01 -138 1 6.180000E+00 1.152000E+01 2.331000E+01 -139 1 1.200000E+00 2.550000E+01 2.334000E+01 -140 1 4.210000E+00 2.882000E+01 1.460000E+00 -141 1 5.750000E+00 2.729000E+01 7.300000E+00 -142 1 2.792000E+01 6.980000E+00 2.345000E+01 -143 1 9.150000E+00 1.540000E+00 3.415000E+01 -144 1 3.475000E+01 3.229000E+01 2.751000E+01 -145 1 2.668000E+01 2.350000E+00 2.394000E+01 -146 1 3.942000E+01 8.270000E+00 2.016000E+01 -147 1 7.790000E+00 9.330000E+00 2.277000E+01 -148 1 3.106000E+01 3.520000E+01 1.946000E+01 -149 1 1.154000E+01 4.670000E+00 2.609000E+01 -150 1 3.318000E+01 3.935000E+01 3.181000E+01 -151 1 3.033000E+01 3.290000E+00 1.594000E+01 -152 1 2.314000E+01 1.230000E+00 6.300000E-01 -153 1 2.688000E+01 1.040000E+01 1.937000E+01 -154 1 2.805000E+01 3.313000E+01 1.849000E+01 -155 1 3.801000E+01 1.582000E+01 2.545000E+01 -156 1 2.225000E+01 3.680000E+00 9.400000E-01 -157 1 3.259000E+01 2.797000E+01 1.170000E+01 -158 1 1.934000E+01 1.035000E+01 4.000000E-02 -159 1 2.211000E+01 1.586000E+01 4.280000E+00 -160 1 2.636000E+01 2.283000E+01 3.116000E+01 -161 1 3.060000E+00 1.832000E+01 3.778000E+01 -162 1 4.009000E+01 3.503000E+01 8.480000E+00 -163 1 2.116000E+01 3.349000E+01 2.047000E+01 -164 1 2.972000E+01 2.068000E+01 8.160000E+00 -165 1 2.669000E+01 9.500000E-01 7.660000E+00 -166 1 4.360000E+00 6.290000E+00 2.123000E+01 -167 1 3.325000E+01 3.367000E+01 1.095000E+01 -168 1 3.761000E+01 3.190000E+00 1.278000E+01 -169 1 3.670000E+00 2.074000E+01 1.536000E+01 -170 1 1.508000E+01 1.371000E+01 3.257000E+01 -171 1 3.460000E+00 2.393000E+01 2.349000E+01 -172 1 1.095000E+01 1.959000E+01 1.153000E+01 -173 1 2.578000E+01 2.144000E+01 3.342000E+01 -174 1 1.847000E+01 6.670000E+00 6.450000E+00 -175 1 3.564000E+01 3.459000E+01 1.988000E+01 -176 1 1.759000E+01 1.536000E+01 2.579000E+01 -177 1 1.543000E+01 4.010000E+00 1.133000E+01 -178 1 5.270000E+00 8.170000E+00 2.305000E+01 -179 1 7.670000E+00 2.964000E+01 3.700000E-01 -180 1 8.700000E-01 2.032000E+01 3.475000E+01 -181 1 6.880000E+00 3.688000E+01 5.760000E+00 -182 1 2.034000E+01 2.438000E+01 7.170000E+00 -183 1 2.680000E+01 2.198000E+01 1.000000E-02 -184 1 1.444000E+01 2.689000E+01 1.594000E+01 -185 1 3.904000E+01 2.121000E+01 9.920000E+00 -186 1 9.170000E+00 3.546000E+01 4.400000E-01 -187 1 1.350000E+01 1.685000E+01 5.530000E+00 -188 1 7.110000E+00 2.915000E+01 1.820000E+01 -189 1 3.826000E+01 1.259000E+01 2.531000E+01 -190 1 1.024000E+01 1.480000E+00 1.877000E+01 -191 1 3.318000E+01 2.380000E+00 1.160000E+00 -192 1 1.620000E+01 2.425000E+01 2.638000E+01 -193 1 3.329000E+01 1.363000E+01 1.299000E+01 -194 1 2.751000E+01 2.008000E+01 1.454000E+01 -195 1 6.290000E+00 2.970000E+01 6.260000E+00 -196 1 2.577000E+01 1.073000E+01 1.675000E+01 -197 1 1.178000E+01 2.553000E+01 2.947000E+01 -198 1 1.227000E+01 2.341000E+01 1.374000E+01 -199 1 3.420000E+00 3.994000E+01 3.429000E+01 -200 1 7.020000E+00 3.270000E+00 1.405000E+01 -201 1 3.130000E+01 8.500000E-01 3.230000E+01 -202 1 3.793000E+01 6.070000E+00 2.987000E+01 -203 1 5.770000E+00 2.558000E+01 2.327000E+01 -204 1 3.144000E+01 3.996000E+01 2.539000E+01 -205 1 2.692000E+01 2.118000E+01 2.730000E+00 -206 1 1.698000E+01 1.947000E+01 3.821000E+01 -207 1 2.264000E+01 3.201000E+01 3.543000E+01 -208 1 3.579000E+01 8.900000E-01 2.210000E+00 -209 1 2.386000E+01 9.300000E-01 7.290000E+00 -210 1 1.831000E+01 2.571000E+01 8.400000E-01 -211 1 1.325000E+01 1.549000E+01 1.296000E+01 -212 1 2.693000E+01 3.916000E+01 3.400000E-01 -213 1 2.757000E+01 1.330000E+01 1.579000E+01 -214 1 3.146000E+01 2.151000E+01 2.460000E+01 -215 1 5.010000E+00 2.472000E+01 1.316000E+01 -216 1 3.586000E+01 7.470000E+00 1.382000E+01 -217 1 2.176000E+01 1.877000E+01 1.732000E+01 -218 1 7.300000E+00 1.480000E+01 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a/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot b/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot deleted file mode 100644 index 853ff4bec0..0000000000 --- a/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot +++ /dev/null @@ -1,354 +0,0 @@ -VOTCA -N 351 R 2.0 9.0 - -1 2.000000E+00 2.190202E+01 7.229762E+01 -2 2.020000E+00 2.048957E+01 6.887333E+01 -3 2.040000E+00 1.915004E+01 6.500604E+01 -4 2.060000E+00 1.789228E+01 6.069573E+01 -5 2.080000E+00 1.672516E+01 5.594242E+01 -6 2.100000E+00 1.565754E+01 5.074609E+01 -7 2.120000E+00 1.467088E+01 4.787307E+01 -8 2.140000E+00 1.374450E+01 4.471740E+01 -9 2.160000E+00 1.288407E+01 4.127908E+01 -10 2.180000E+00 1.209522E+01 3.755811E+01 -11 2.200000E+00 1.138363E+01 3.355449E+01 -12 2.220000E+00 1.072913E+01 3.188695E+01 -13 2.240000E+00 1.010845E+01 3.017359E+01 -14 2.260000E+00 9.522496E+00 2.841440E+01 -15 2.280000E+00 8.972182E+00 2.660938E+01 -16 2.300000E+00 8.458426E+00 2.475854E+01 -17 2.320000E+00 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7.640000E+00 -7.548855E-04 2.203601E-03 -284 7.660000E+00 -8.099749E-04 3.316523E-03 -285 7.680000E+00 -8.879938E-04 4.496550E-03 -286 7.700000E+00 -9.902843E-04 5.743685E-03 -287 7.720000E+00 -1.122403E-03 7.421734E-03 -288 7.740000E+00 -1.285295E-03 8.820936E-03 -289 7.760000E+00 -1.473382E-03 9.941291E-03 -290 7.780000E+00 -1.681087E-03 1.078280E-02 -291 7.800000E+00 -1.902835E-03 1.134546E-02 -292 7.820000E+00 -2.225281E-03 2.008573E-02 -293 7.840000E+00 -2.673724E-03 2.394500E-02 -294 7.860000E+00 -3.150542E-03 2.292328E-02 -295 7.880000E+00 -3.558115E-03 1.702056E-02 -296 7.900000E+00 -3.798824E-03 6.236836E-03 -297 7.920000E+00 -3.844315E-03 -1.142168E-03 -298 7.940000E+00 -3.774961E-03 -5.247538E-03 -299 7.960000E+00 -3.656237E-03 -6.079274E-03 -300 7.980000E+00 -3.553615E-03 -3.637376E-03 -301 8.000000E+00 -3.532566E-03 2.078155E-03 -302 8.020000E+00 -3.611956E-03 5.494873E-03 -303 8.040000E+00 -3.737724E-03 6.716053E-03 -304 8.060000E+00 -3.865961E-03 5.741694E-03 -305 8.080000E+00 -3.952755E-03 2.571796E-03 -306 8.100000E+00 -3.954196E-03 -2.793640E-03 -307 8.120000E+00 -3.873685E-03 -5.086591E-03 -308 8.140000E+00 -3.757567E-03 -6.354313E-03 -309 8.160000E+00 -3.626347E-03 -6.596805E-03 -310 8.180000E+00 -3.500530E-03 -5.814068E-03 -311 8.200000E+00 -3.400620E-03 -4.006101E-03 -312 8.220000E+00 -3.334411E-03 -2.730570E-03 -313 8.240000E+00 -3.286762E-03 -2.150229E-03 -314 8.260000E+00 -3.243768E-03 -2.265076E-03 -315 8.280000E+00 -3.191524E-03 -3.075114E-03 -316 8.300000E+00 -3.116129E-03 -4.580340E-03 -317 8.320000E+00 -2.964210E-03 -1.014102E-02 -318 8.340000E+00 -2.729309E-03 -1.287854E-02 -319 8.360000E+00 -2.467889E-03 -1.279292E-02 -320 8.380000E+00 -2.236413E-03 -9.884157E-03 -321 8.400000E+00 -2.091344E-03 -4.152240E-03 -322 8.420000E+00 -2.034875E-03 -1.692189E-03 -323 8.440000E+00 -2.015752E-03 -4.177491E-04 -324 8.460000E+00 -2.010261E-03 -3.289192E-04 -325 8.480000E+00 -1.994691E-03 -1.425700E-03 -326 8.500000E+00 -1.945329E-03 -3.708091E-03 -327 8.520000E+00 -1.867098E-03 -4.115259E-03 -328 8.540000E+00 -1.780711E-03 -4.523663E-03 -329 8.560000E+00 -1.686143E-03 -4.933304E-03 -330 8.580000E+00 -1.583370E-03 -5.344181E-03 -331 8.600000E+00 -1.472368E-03 -5.756296E-03 -332 8.620000E+00 -1.328792E-03 -8.394009E-03 -333 8.640000E+00 -1.144899E-03 -9.787974E-03 -334 8.660000E+00 -9.455644E-04 -9.938189E-03 -335 8.680000E+00 -7.556630E-04 -8.844656E-03 -336 8.700000E+00 -6.000698E-04 -6.507373E-03 -337 8.720000E+00 -5.364035E-04 -3.286769E-04 -338 8.740000E+00 -5.681458E-04 3.033482E-03 -339 8.760000E+00 -6.389659E-04 3.579102E-03 -340 8.780000E+00 -6.925330E-04 1.308185E-03 -341 8.800000E+00 -6.725164E-04 -3.779270E-03 -342 8.820000E+00 -5.113768E-04 -1.169180E-02 -343 8.840000E+00 -2.305599E-04 -1.574700E-02 -344 8.860000E+00 9.278768E-05 -1.594487E-02 -345 8.880000E+00 3.815195E-04 -1.228542E-02 -346 8.900000E+00 5.584889E-04 -4.768636E-03 -347 8.920000E+00 6.079481E-04 -2.335309E-04 -348 8.940000E+00 5.700798E-04 3.964121E-03 -349 8.960000E+00 4.516330E-04 7.824320E-03 -350 8.980000E+00 2.593567E-04 1.134707E-02 -351 9.000000E+00 0.000000E+00 1.453236E-02 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot b/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot new file mode 120000 index 0000000000..9abb769be2 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpdext_tstat/cg_spce_table.pot @@ -0,0 +1 @@ +../dpd_tstat/cg_spce_table.pot \ No newline at end of file diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/in.cg_spce b/examples/PACKAGES/dpd-basic/dpdext_tstat/in.dpdext_tstat similarity index 76% rename from examples/PACKAGES/dpd-basic/dpdext_tstat/in.cg_spce rename to examples/PACKAGES/dpd-basic/dpdext_tstat/in.dpdext_tstat index b93dc3eec5..205aef99e4 100644 --- a/examples/PACKAGES/dpd-basic/dpdext_tstat/in.cg_spce +++ b/examples/PACKAGES/dpd-basic/dpdext_tstat/in.dpdext_tstat @@ -4,7 +4,7 @@ variable T equal 300.0 variable rc equal 9.0 variable rcD equal 10.0 -units real +units real boundary p p p atom_style atomic dimension 3 @@ -13,7 +13,7 @@ comm_modify vel yes read_data cg_spce.data -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} @@ -24,8 +24,8 @@ run_style verlet velocity all create ${T} 68768932 thermo_style custom step time temp press -thermo 10 +thermo 100 fix 1 all nve -run 2000 +run 1000 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.1 b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.1 deleted file mode 100644 index 8f75dfa917..0000000000 --- a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.1 +++ /dev/null @@ -1,293 +0,0 @@ -LAMMPS (8 Apr 2021) -# Coarse-Grained SPC/E Water - -variable T equal 300.0 -variable rc equal 9.0 -variable rcD equal 10.0 - -units real -boundary p p p -atom_style atomic -dimension 3 -newton on -comm_modify vel yes - -read_data cg_spce.data -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2180 atoms - read_data CPU = 0.020 seconds - -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262 - -pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} -pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 -WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:461) -pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} -pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 - -timestep 1.0 -run_style verlet - -velocity all create ${T} 68768932 -velocity all create 300 68768932 - -thermo_style custom step time temp press -thermo 10 - -fix 1 all nve - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair table, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) pair dpd/ext/tstat, perpetual, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes -Step Time Temp Press - 0 0 300 7368.7186 - 10 10 298.34842 6443.6033 - 20 20 303.36187 9303.0158 - 30 30 301.59356 7533.7912 - 40 40 300.97217 5623.9089 - 50 50 300.31652 9105.8093 - 60 60 296.92173 9213.304 - 70 70 294.36593 12701.327 - 80 80 295.30077 6098.4732 - 90 90 296.35396 8051.719 - 100 100 293.72532 5555.983 - 110 110 290.95711 9001.8346 - 120 120 290.91972 10264.241 - 130 130 294.14911 11450.959 - 140 140 299.11994 7244.1639 - 150 150 301.20082 7675.7516 - 160 160 300.71883 9718.1901 - 170 170 295.47176 8931.1414 - 180 180 290.45284 7381.7674 - 190 190 291.66922 11028.436 - 200 200 294.0543 11897.269 - 210 210 299.17955 8939.2171 - 220 220 298.45193 8047.038 - 230 230 300.48548 10033.64 - 240 240 299.24752 6310.7247 - 250 250 304.51487 8710.5626 - 260 260 303.6513 5230.8162 - 270 270 300.76074 12164.773 - 280 280 302.60275 11145.98 - 290 290 297.22957 9521.4384 - 300 300 297.1365 7446.9006 - 310 310 292.18323 8021.8344 - 320 320 295.03958 9130.8594 - 330 330 293.9622 4647.512 - 340 340 290.77751 8001.486 - 350 350 292.34687 11887.668 - 360 360 295.95968 9262.148 - 370 370 293.50476 4181.549 - 380 380 288.69498 7632.071 - 390 390 289.63957 5130.0205 - 400 400 295.02212 5643.5024 - 410 410 296.3944 7267.235 - 420 420 299.22019 7149.9305 - 430 430 298.36689 8384.595 - 440 440 295.33149 10515.75 - 450 450 294.76959 11569.389 - 460 460 300.141 7272.4453 - 470 470 299.14431 7792.5419 - 480 480 302.3697 5837.8675 - 490 490 301.94692 6999.1059 - 500 500 300.25929 4885.3948 - 510 510 302.50013 8231.0438 - 520 520 300.76412 8445.0349 - 530 530 298.5016 9110.432 - 540 540 301.14513 9348.6421 - 550 550 297.36425 10753.314 - 560 560 296.50046 10476.823 - 570 570 300.57267 9889.7968 - 580 580 300.4868 8377.423 - 590 590 296.65103 6859.32 - 600 600 298.50013 7080.5995 - 610 610 300.28274 9502.5438 - 620 620 298.45508 8819.7846 - 630 630 300.24859 6291.4944 - 640 640 299.38719 7430.2366 - 650 650 297.91915 9435.3218 - 660 660 300.61208 6287.9931 - 670 670 303.59291 8357.7639 - 680 680 301.85511 1697.3038 - 690 690 298.96873 5210.2286 - 700 700 298.09035 7510.4359 - 710 710 303.11692 10129.526 - 720 720 302.65473 10488.388 - 730 730 300.15444 7118.5953 - 740 740 300.19245 10582.032 - 750 750 296.73618 6538.0363 - 760 760 299.72857 7588.9487 - 770 770 299.00347 6633.9983 - 780 780 301.38129 8053.5347 - 790 790 298.54819 8711.4965 - 800 800 305.54197 9717.9727 - 810 810 302.96497 7582.0444 - 820 820 306.81537 9433.6446 - 830 830 309.16373 10088.582 - 840 840 313.53881 9509.8624 - 850 850 310.82992 5366.015 - 860 860 306.49798 8499.9157 - 870 870 308.93421 5690.3242 - 880 880 302.56668 5526.3636 - 890 890 306.72501 7380.8469 - 900 900 308.87199 10388.13 - 910 910 312.7367 6613.0734 - 920 920 308.34508 5903.4291 - 930 930 306.39924 8615.6622 - 940 940 310.37544 6849.4694 - 950 950 310.13051 6188.7605 - 960 960 308.68049 7637.532 - 970 970 302.85465 6448.7926 - 980 980 307.40719 8763.0959 - 990 990 304.02815 8373.6518 - 1000 1000 300.69539 5682.6678 - 1010 1010 299.16385 6012.246 - 1020 1020 305.118 7913.4144 - 1030 1030 304.20382 10580.788 - 1040 1040 302.91134 7698.4548 - 1050 1050 298.08593 8952.6724 - 1060 1060 302.56196 10602.997 - 1070 1070 305.98211 12174.358 - 1080 1080 305.70253 12288.219 - 1090 1090 303.22805 7922.7166 - 1100 1100 301.54879 5031.3836 - 1110 1110 302.57611 8547.4189 - 1120 1120 302.00845 12966.595 - 1130 1130 296.10912 4514.1707 - 1140 1140 295.11601 6543.7239 - 1150 1150 287.29188 6453.3386 - 1160 1160 284.83881 7168.9427 - 1170 1170 289.77871 7895.7434 - 1180 1180 293.48011 7680.6885 - 1190 1190 295.69035 8609.6593 - 1200 1200 296.0653 7343.68 - 1210 1210 302.72922 6973.6048 - 1220 1220 304.11805 7322.7664 - 1230 1230 300.24647 6418.2612 - 1240 1240 293.24074 9039.1214 - 1250 1250 300.56214 7877.4055 - 1260 1260 308.03086 5644.2135 - 1270 1270 311.12289 6875.5126 - 1280 1280 307.83182 7204.9894 - 1290 1290 309.58491 9993.2255 - 1300 1300 305.36536 8626.859 - 1310 1310 304.35084 3471.1205 - 1320 1320 304.40125 2149.2701 - 1330 1330 295.74547 6252.9592 - 1340 1340 293.16034 3407.4408 - 1350 1350 298.6302 10139.977 - 1360 1360 300.46627 7312.9011 - 1370 1370 298.00367 2780.8886 - 1380 1380 300.97807 9403.3451 - 1390 1390 294.32612 12005.453 - 1400 1400 296.13403 5569.4907 - 1410 1410 297.86152 9558.6064 - 1420 1420 303.01992 8678.345 - 1430 1430 298.53849 5544.6316 - 1440 1440 293.60633 12879.765 - 1450 1450 296.28813 9312.4229 - 1460 1460 292.64466 8344.5877 - 1470 1470 295.28975 7689.9396 - 1480 1480 300.10761 7436.7346 - 1490 1490 291.6152 8909.6757 - 1500 1500 286.644 9756.5014 - 1510 1510 294.52064 10383.164 - 1520 1520 297.49618 4972.89 - 1530 1530 295.63379 6192.5729 - 1540 1540 295.04528 4987.7191 - 1550 1550 290.41403 7013.6076 - 1560 1560 295.62326 7222.5009 - 1570 1570 299.90584 4282.5688 - 1580 1580 299.04532 7885.433 - 1590 1590 300.03907 5508.0652 - 1600 1600 298.05683 9262.3744 - 1610 1610 297.50015 9544.6913 - 1620 1620 303.21217 6393.6756 - 1630 1630 304.44383 9674.6583 - 1640 1640 302.68977 9065.4408 - 1650 1650 303.62415 6851.1575 - 1660 1660 306.11103 8592.0481 - 1670 1670 300.84566 8483.551 - 1680 1680 303.92882 10113.096 - 1690 1690 305.02534 7389.9402 - 1700 1700 303.52902 5541.9256 - 1710 1710 299.27905 9547.7344 - 1720 1720 294.14366 7269.2402 - 1730 1730 299.49977 8086.0601 - 1740 1740 298.66942 7026.6067 - 1750 1750 296.94428 9595.2435 - 1760 1760 297.36921 6268.7436 - 1770 1770 299.88423 10598.189 - 1780 1780 293.76868 7405.7641 - 1790 1790 297.19444 10837.102 - 1800 1800 296.46054 8345.699 - 1810 1810 299.06801 5256.5992 - 1820 1820 294.17725 5510.7529 - 1830 1830 286.78527 6310.8881 - 1840 1840 284.89686 8249.1144 - 1850 1850 293.79389 4578.9263 - 1860 1860 298.31279 8752.305 - 1870 1870 295.31087 8401.2736 - 1880 1880 298.13297 4354.8694 - 1890 1890 298.90786 11454.088 - 1900 1900 299.1416 9121.4138 - 1910 1910 296.43134 12157.884 - 1920 1920 292.05445 8613.1522 - 1930 1930 300.3421 7898.3626 - 1940 1940 304.55746 6311.259 - 1950 1950 304.03899 8789.3537 - 1960 1960 305.08259 7243.5622 - 1970 1970 304.0858 8712.4796 - 1980 1980 299.14574 5166.3501 - 1990 1990 300.07254 10019.769 - 2000 2000 301.78176 8789.7968 -Loop time of 91.2059 on 1 procs for 2000 steps with 2180 atoms - -Performance: 1.895 ns/day, 12.667 hours/ns, 21.928 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 90.668 | 90.668 | 90.668 | 0.0 | 99.41 -Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.25 -Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.23 -Output | 0.0049558 | 0.0049558 | 0.0049558 | 0.0 | 0.01 -Modify | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.06 -Other | | 0.03904 | | | 0.04 - -Nlocal: 2180.00 ave 2180 max 2180 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6693.00 ave 6693 max 6693 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 261496.0 ave 261496 max 261496 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 261496 -Ave neighs/atom = 119.95229 -Neighbor list builds = 25 -Dangerous builds = 0 -Total wall time: 0:01:31 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.4 b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.4 deleted file mode 100644 index 278aba0687..0000000000 --- a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.10Mar21.dpdext.g++.4 +++ /dev/null @@ -1,293 +0,0 @@ -LAMMPS (8 Apr 2021) -# Coarse-Grained SPC/E Water - -variable T equal 300.0 -variable rc equal 9.0 -variable rcD equal 10.0 - -units real -boundary p p p -atom_style atomic -dimension 3 -newton on -comm_modify vel yes - -read_data cg_spce.data -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2180 atoms - read_data CPU = 0.005 seconds - -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262 -pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262 - -pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} -pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 -WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:461) -pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} -pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 - -timestep 1.0 -run_style verlet - -velocity all create ${T} 68768932 -velocity all create 300 68768932 - -thermo_style custom step time temp press -thermo 10 - -fix 1 all nve - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair table, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) pair dpd/ext/tstat, perpetual, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes -Step Time Temp Press - 0 0 300 5965.5396 - 10 10 303.16391 8779.1574 - 20 20 306.9014 8268.573 - 30 30 305.84291 9976.0547 - 40 40 301.20527 8832.3902 - 50 50 305.72012 8041.0146 - 60 60 305.1676 7118.8042 - 70 70 305.01132 9423.9307 - 80 80 308.10236 10781.423 - 90 90 309.18703 3637.9961 - 100 100 305.11814 7726.7672 - 110 110 298.37346 8575.1602 - 120 120 304.79786 8910.8048 - 130 130 309.05401 6351.4839 - 140 140 304.28367 4805.137 - 150 150 300.28903 7412.6411 - 160 160 299.39358 10183.593 - 170 170 296.80729 5437.1054 - 180 180 295.2755 8317.0414 - 190 190 303.25949 8338.3453 - 200 200 303.24607 9636.5224 - 210 210 298.56684 10288.264 - 220 220 293.42999 9001.0482 - 230 230 293.12497 9083.5194 - 240 240 291.92847 9659.3388 - 250 250 299.2202 6328.759 - 260 260 297.45209 10405.677 - 270 270 292.12257 7273.9369 - 280 280 289.81113 8957.8747 - 290 290 299.06683 6695.3776 - 300 300 300.75468 6298.5705 - 310 310 296.26524 7432.4815 - 320 320 294.21403 9941.7038 - 330 330 293.01776 4750.2993 - 340 340 295.22553 4968.3595 - 350 350 293.95589 9224.5496 - 360 360 297.94278 8792.0395 - 370 370 298.99075 5453.7814 - 380 380 302.1188 6229.2283 - 390 390 298.48943 8517.5273 - 400 400 295.3701 11328.394 - 410 410 287.74238 4058.0382 - 420 420 288.83732 5706.6773 - 430 430 298.8242 6178.7142 - 440 440 304.42682 10138.321 - 450 450 300.28695 9731.3417 - 460 460 300.34539 9249.4691 - 470 470 303.32231 11638.718 - 480 480 301.46777 4186.402 - 490 490 292.56069 9184.8386 - 500 500 297.26162 11766.733 - 510 510 295.34018 6436.33 - 520 520 300.16314 9325.3669 - 530 530 305.00513 5947.6408 - 540 540 300.88805 5222.7384 - 550 550 301.56707 6669.1808 - 560 560 304.89854 10730.053 - 570 570 299.50424 7956.1042 - 580 580 301.23382 10192.246 - 590 590 298.81222 6017.2125 - 600 600 300.57891 4575.433 - 610 610 301.95936 6309.7515 - 620 620 301.09393 5993.6489 - 630 630 300.47565 4388.7137 - 640 640 299.31886 9535.6093 - 650 650 295.06025 7954.5811 - 660 660 298.72666 8630.7466 - 670 670 302.53833 5636.1305 - 680 680 306.32833 12539.149 - 690 690 296.1951 11345.293 - 700 700 297.00325 6352.1448 - 710 710 298.51181 6922.4379 - 720 720 293.80125 4849.4922 - 730 730 296.52677 11141.583 - 740 740 294.15306 3527.8677 - 750 750 294.74737 8454.0815 - 760 760 292.53913 8187.9032 - 770 770 294.37078 7487.5703 - 780 780 297.50085 9198.7697 - 790 790 298.37773 8969.0024 - 800 800 293.29879 6506.6479 - 810 810 296.58266 8805.7872 - 820 820 290.85616 5248.8123 - 830 830 292.29488 5123.8203 - 840 840 292.77623 8263.5675 - 850 850 297.88225 6777.7444 - 860 860 300.01913 10439.087 - 870 870 295.79578 7318.1322 - 880 880 301.5994 8242.4774 - 890 890 306.63208 8090.6106 - 900 900 303.53759 6831.2666 - 910 910 300.70481 3811.0498 - 920 920 299.96274 8351.1573 - 930 930 299.67435 7046.0534 - 940 940 310.81742 6887.6925 - 950 950 305.09984 4811.088 - 960 960 301.33039 4184.851 - 970 970 301.19205 6417.6542 - 980 980 299.6491 7738.2233 - 990 990 297.33655 9264.0874 - 1000 1000 302.33418 7166.2751 - 1010 1010 300.08402 9121.0882 - 1020 1020 302.82225 6405.7109 - 1030 1030 304.01683 6944.0839 - 1040 1040 305.82618 6160.3838 - 1050 1050 308.12518 4356.0931 - 1060 1060 307.64811 6954.7245 - 1070 1070 313.70509 5558.9804 - 1080 1080 316.09239 7250.6147 - 1090 1090 310.2845 5441.3722 - 1100 1100 300.18899 4417.8774 - 1110 1110 304.02471 5609.1668 - 1120 1120 303.46016 10355.031 - 1130 1130 305.68165 6400.913 - 1140 1140 308.78348 7235.1894 - 1150 1150 299.30025 9246.4856 - 1160 1160 302.70799 9866.9536 - 1170 1170 302.0977 8643.5532 - 1180 1180 307.15407 8866.4664 - 1190 1190 305.78146 7562.4911 - 1200 1200 302.54605 7974.9973 - 1210 1210 306.14264 9554.2381 - 1220 1220 308.89843 6219.5361 - 1230 1230 305.71844 7633.9105 - 1240 1240 306.51911 7705.4795 - 1250 1250 304.78473 8590.5595 - 1260 1260 300.82969 9281.5964 - 1270 1270 305.9271 4951.1323 - 1280 1280 310.32728 9446.3989 - 1290 1290 318.27879 9102.5544 - 1300 1300 310.45777 5931.5457 - 1310 1310 304.81268 1214.4291 - 1320 1320 307.08811 10315.961 - 1330 1330 306.86917 8584.9658 - 1340 1340 307.26912 7254.864 - 1350 1350 310.02754 8508.6256 - 1360 1360 306.12763 4912.6641 - 1370 1370 301.67924 6715.8196 - 1380 1380 298.37239 6149.8821 - 1390 1390 299.62894 8181.4761 - 1400 1400 301.60395 6714.4244 - 1410 1410 297.65752 7035.6575 - 1420 1420 297.02817 7510.2637 - 1430 1430 303.59177 10361.937 - 1440 1440 300.10771 8473.2311 - 1450 1450 291.21837 6097.9954 - 1460 1460 291.58663 7729.0841 - 1470 1470 292.52447 6555.8661 - 1480 1480 294.48264 6960.0201 - 1490 1490 298.34869 8044.2321 - 1500 1500 296.8193 11731.289 - 1510 1510 296.52073 5452.8935 - 1520 1520 294.54819 9591.7969 - 1530 1530 297.36394 5148.5383 - 1540 1540 289.08137 6057.0981 - 1550 1550 288.27007 8965.1965 - 1560 1560 294.84398 8316.9487 - 1570 1570 299.79573 8760.7322 - 1580 1580 295.66745 5045.5322 - 1590 1590 298.14356 7161.1834 - 1600 1600 297.10402 6529.9938 - 1610 1610 299.69137 7741.6027 - 1620 1620 304.93043 11222.109 - 1630 1630 302.01322 10893.107 - 1640 1640 295.47422 8400.3124 - 1650 1650 301.93122 7190.2609 - 1660 1660 305.02639 6140.5552 - 1670 1670 302.86047 8651.5366 - 1680 1680 304.82151 9909.407 - 1690 1690 300.48426 8428.8845 - 1700 1700 293.06643 5333.8144 - 1710 1710 295.43687 9103.4353 - 1720 1720 298.77208 8162.1053 - 1730 1730 300.08189 9603.4371 - 1740 1740 303.16004 10693.291 - 1750 1750 303.54199 9151.023 - 1760 1760 300.99281 4641.2985 - 1770 1770 297.36657 3888.5753 - 1780 1780 298.32969 7286.2299 - 1790 1790 297.34183 8975.8956 - 1800 1800 295.83042 6366.7607 - 1810 1810 295.92044 9308.4953 - 1820 1820 298.10087 7117.2369 - 1830 1830 296.13936 4849.3739 - 1840 1840 296.5869 8321.4011 - 1850 1850 296.74513 9530.6806 - 1860 1860 298.57398 8788.0603 - 1870 1870 299.12825 6015.4777 - 1880 1880 301.91639 11706.441 - 1890 1890 309.85968 10909.493 - 1900 1900 302.64998 8779.8967 - 1910 1910 301.62919 9176.3902 - 1920 1920 300.66238 5369.8681 - 1930 1930 297.64499 8185.09 - 1940 1940 296.47852 10188.803 - 1950 1950 297.802 6679.4466 - 1960 1960 299.78754 7316.8198 - 1970 1970 300.09083 6008.9414 - 1980 1980 297.94119 5615.6403 - 1990 1990 298.37687 9727.308 - 2000 2000 296.08394 6400.2746 -Loop time of 41.5171 on 4 procs for 2000 steps with 2180 atoms - -Performance: 4.162 ns/day, 5.766 hours/ns, 48.173 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 38.667 | 38.954 | 39.453 | 4.8 | 93.83 -Neigh | 0.10947 | 0.11039 | 0.11153 | 0.3 | 0.27 -Comm | 1.8661 | 2.3644 | 2.652 | 19.6 | 5.70 -Output | 0.0082644 | 0.0094232 | 0.01281 | 2.0 | 0.02 -Modify | 0.024678 | 0.025206 | 0.025888 | 0.3 | 0.06 -Other | | 0.05335 | | | 0.13 - -Nlocal: 545.000 ave 559 max 531 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 3619.00 ave 3655 max 3594 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 65415.5 ave 66835 max 64310 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 261662 -Ave neighs/atom = 120.02844 -Neighbor list builds = 26 -Dangerous builds = 0 -Total wall time: 0:00:41 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.1 b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.1 new file mode 100644 index 0000000000..44bebd62ce --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0 0 0) to (40.31 40.31 40.31) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.003 seconds + +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465) +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 1000 + generated 0 of 0 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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair dpd/ext/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes + Step Time Temp Press + 0 0 300 7353.4129 + 100 100 303.74025 4964.013 + 200 200 298.35396 8007.7802 + 300 300 298.28547 6291.5807 + 400 400 298.01797 6252.1041 + 500 500 299.88984 3489.931 + 600 600 302.5718 9092.203 + 700 700 305.38722 5909.02 + 800 800 294.81401 10282.286 + 900 900 292.40724 8338.6878 + 1000 1000 293.64788 6951.569 +Loop time of 28.1058 on 1 procs for 1000 steps with 2180 atoms + +Performance: 3.074 ns/day, 7.807 hours/ns, 35.580 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.948 | 27.948 | 27.948 | 0.0 | 99.44 +Neigh | 0.071647 | 0.071647 | 0.071647 | 0.0 | 0.25 +Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.21 +Output | 0.00026724 | 0.00026724 | 0.00026724 | 0.0 | 0.00 +Modify | 0.014429 | 0.014429 | 0.014429 | 0.0 | 0.05 +Other | | 0.01283 | | | 0.05 + +Nlocal: 2180 ave 2180 max 2180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6643 ave 6643 max 6643 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 261826 ave 261826 max 261826 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 261826 +Ave neighs/atom = 120.10367 +Neighbor list builds = 12 +Dangerous builds = 0 +Total wall time: 0:00:28 diff --git a/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.4 b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.4 new file mode 100644 index 0000000000..fc9e1116ec --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpdext_tstat/log.5Apr22.dpdext_tstat.g++.4 @@ -0,0 +1,106 @@ +LAMMPS (24 Mar 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0 0 0) to (40.31 40.31 40.31) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.003 seconds + +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465) +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 100 + +fix 1 all nve + +run 1000 + generated 0 of 0 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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair dpd/ext/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes + Step Time Temp Press + 0 0 300 5950.2338 + 100 100 301.15012 9090.2244 + 200 200 301.28795 10589.557 + 300 300 293.61974 5971.7781 + 400 400 310.4217 8198.7972 + 500 500 299.89888 9140.3132 + 600 600 305.56607 7783.4481 + 700 700 295.99415 6276.9444 + 800 800 296.50051 5058.1115 + 900 900 288.68499 8637.0269 + 1000 1000 291.17292 6516.4192 +Loop time of 7.57429 on 4 procs for 1000 steps with 2180 atoms + +Performance: 11.407 ns/day, 2.104 hours/ns, 132.026 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.2745 | 7.3674 | 7.4316 | 2.1 | 97.27 +Neigh | 0.01863 | 0.018866 | 0.019429 | 0.2 | 0.25 +Comm | 0.1123 | 0.17708 | 0.27025 | 13.8 | 2.34 +Output | 0.00019274 | 0.00021224 | 0.00026504 | 0.0 | 0.00 +Modify | 0.0041691 | 0.0042729 | 0.0043136 | 0.1 | 0.06 +Other | | 0.006464 | | | 0.09 + +Nlocal: 545 ave 552 max 531 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Nghost: 3620.5 ave 3656 max 3584 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 65419 ave 66338 max 64104 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 261676 +Ave neighs/atom = 120.03486 +Neighbor list builds = 12 +Dangerous builds = 0 +Total wall time: 0:00:07