From 795cdf456fc11f1becadd58f4e0f16dd8b9ed499 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Apr 2019 19:02:35 -0400 Subject: [PATCH] simplify example and skip the system generation step, so it gives consistent results in serial and parallel --- examples/USER/e3b/README | 8 +- examples/USER/e3b/e3b_box.data | 1973 +++++++++++++++++ .../USER/e3b/{in.lammps => in.e3b-tip4p2005} | 40 +- .../e3b/log.29Mar2019.e3b-tip4p2005.g++.1 | 332 +++ .../e3b/log.29Mar2019.e3b-tip4p2005.g++.4 | 332 +++ examples/USER/e3b/tip4p2005.mol | 61 - 6 files changed, 2649 insertions(+), 97 deletions(-) create mode 100644 examples/USER/e3b/e3b_box.data rename examples/USER/e3b/{in.lammps => in.e3b-tip4p2005} (73%) create mode 100644 examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 create mode 100644 examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 delete mode 100644 examples/USER/e3b/tip4p2005.mol diff --git a/examples/USER/e3b/README b/examples/USER/e3b/README index 7f13c60386..9dd4c284d6 100644 --- a/examples/USER/e3b/README +++ b/examples/USER/e3b/README @@ -1,10 +1,6 @@ The input script in.lammps simulates bulk water using the 2015 E3B potential. -It can be modified to use the 2011 E3B potential by - 1) using a tip4p molecule file instead of tip4p2005.mol - 2) changing the qdist parameter for lj/cut/tip4p/long in the pair_style - hybrid/overlay command - 3) using the 2011 "preset" command in the e3b pair_coeff command + This script also demonstrates the use of compute pe/e3b to calculate the potential energy contribution of the e3b pair style. These potential energy contributions can be found in the output file e3b.txt. See the LAMMPS -documentation for more details. \ No newline at end of file +documentation for more details. diff --git a/examples/USER/e3b/e3b_box.data b/examples/USER/e3b/e3b_box.data new file mode 100644 index 0000000000..a8e586d101 --- /dev/null +++ b/examples/USER/e3b/e3b_box.data @@ -0,0 +1,1973 @@ +LAMMPS data file via write_data, version 29 Mar 2019, timestep = 39 + +648 atoms +2 atom types +432 bonds +1 bond types +216 angles +1 angle types + +-9.3223199999999995e+00 9.3223199999999995e+00 xlo xhi +-9.3223199999999995e+00 9.3223199999999995e+00 ylo yhi +-9.3223199999999995e+00 9.3223199999999995e+00 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +4 2 1 -1.1128000000000000e+00 -6.2644497247646571e+00 -8.9277464158309368e+00 -9.2289638586118450e+00 0 0 0 +7 3 1 -1.1128000000000000e+00 -3.4579165298402557e+00 -9.3034804390504036e+00 9.3191750579333963e+00 0 0 -1 +22 8 1 -1.1128000000000000e+00 -6.5784482972256972e+00 -6.0892991832768422e+00 9.2636286576365379e+00 0 0 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543 +200 1 545 544 546 +201 1 614 613 615 +202 1 632 631 633 +203 1 635 634 636 +204 1 83 82 84 +205 1 515 514 516 +206 1 530 529 531 +207 1 551 550 552 +208 1 638 637 639 +209 1 641 640 642 +210 1 17 16 18 +211 1 89 88 90 +212 1 92 91 93 +213 1 521 520 522 +214 1 626 625 627 +215 1 644 643 645 +216 1 647 646 648 diff --git a/examples/USER/e3b/in.lammps b/examples/USER/e3b/in.e3b-tip4p2005 similarity index 73% rename from examples/USER/e3b/in.lammps rename to examples/USER/e3b/in.e3b-tip4p2005 index 3960c9ad5e..64b82046a6 100644 --- a/examples/USER/e3b/in.lammps +++ b/examples/USER/e3b/in.e3b-tip4p2005 @@ -2,7 +2,6 @@ #to simulate bulk E3B3 water model ##################################################################### -clear variable samp_rate equal 10 variable thermo_rate equal 10 @@ -27,20 +26,11 @@ boundary p p p ############################################################################# #setup box - -lattice sc ${Wlat} -region simbox block -$L $L -$L $L -$L $L units lattice +read_data e3b_box.data ############################################################################# #set up potential -create_box 2 simbox bond/types 1 angle/types 1 extra/bond/per/atom 2 & - extra/special/per/atom 2 extra/angle/per/atom 1 - -molecule h2o tip4p2005.mol -mass 1 15.9994 #oxygen -mass 2 1.008 #hydrogen - pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5 pair_modify table 0 table/disp 0 shift yes @@ -53,9 +43,9 @@ pair_coeff * * lj/cut/tip4p/long 0.0 0.0 pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589 pair_coeff * * e3b preset 2015 -#intramolecular bond/angle coeffs very stiff for minimization -bond_coeff 1 100000 0.9572 -angle_coeff 1 100000 104.52 +#potential coeffs aren't too important since will be rigid anyways +bond_coeff 1 554.13 0.9572 +angle_coeff 1 45.769 104.52 ############################################################################# #setup for run @@ -69,25 +59,15 @@ neighbor 2.0 bin neigh_modify every 1 delay 3 check yes ############################################################################# -#make atoms and rough minimze -create_atoms 0 box mol h2o 15856 #dump positions only in first batch run -dump 7 all custom ${samp_rate} dump.lammpstrj id x y z -dump_modify 7 sort id - -min_style cg -minimize 1.0e-4 1.0e-4 10000 100000 - -#potential coeffs aren't too important since will be rigid anyways -bond_coeff 1 554.13 0.9572 -angle_coeff 1 45.769 104.52 - +#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z +#dump_modify 7 sort id ############################################################################# #initialize velocity and rigid constraint -fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 mol h2o +fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 velocity all create ${myT} 15856 dist gaussian rot yes mom yes #scale velocity @@ -107,9 +87,9 @@ run ${equil} ############################################################################# #run at NVT -dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type -dump_modify 1 sort id +#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type +#dump_modify 1 sort id run ${run} -write_restart lammps.restart +# write_restart lammps.restart diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 new file mode 100644 index 0000000000..71803f3581 --- /dev/null +++ b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 @@ -0,0 +1,332 @@ +LAMMPS (29 Mar 2019) +#LAMMPS input file +#to simulate bulk E3B3 water model + +##################################################################### + +variable samp_rate equal 10 +variable thermo_rate equal 10 +variable Wlat equal 3.10744 #for water density 0.997g/mL +variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216 + +variable equil equal 100 +variable run equal 100 + +variable ts equal 2.0 +variable Tdamp equal 100*${ts} +variable Tdamp equal 100*2 +variable Pdamp equal 1000*${ts} +variable Pdamp equal 1000*2 +variable myT equal 298.0 +variable myP equal 1.0 + +units real +atom_style full + +dimension 3 + +boundary p p p + +############################################################################# +#setup box +read_data e3b_box.data + orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 648 atoms + reading velocities ... + 648 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000257254 secs + read_data CPU = 0.00286555 secs + +############################################################################# +#set up potential + +pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5 +pair_modify table 0 table/disp 0 shift yes + +bond_style harmonic +angle_style harmonic + +kspace_style pppm/tip4p 1.0e-6 + +pair_coeff * * lj/cut/tip4p/long 0.0 0.0 +pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589 +pair_coeff * * e3b preset 2015 + +#potential coeffs aren't too important since will be rigid anyways +bond_coeff 1 554.13 0.9572 +angle_coeff 1 45.769 104.52 + +############################################################################# +#setup for run +thermo ${thermo_rate} +thermo 10 +thermo_style custom step vol temp epair pe etotal press density + +timestep ${ts} +timestep 2 +run_style verlet + +neighbor 2.0 bin +neigh_modify every 1 delay 3 check yes + +############################################################################# + +#dump positions only in first batch run +#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z +#dump_modify 7 sort id + +############################################################################# +#initialize velocity and rigid constraint + +fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 216 = # of frozen angles + find clusters CPU = 0.000185728 secs +velocity all create ${myT} 15856 dist gaussian rot yes mom yes +velocity all create 298 15856 dist gaussian rot yes mom yes + +#scale velocity +run 0 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 91125 46656 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 0 6481.2982 298 -512.62432 -512.62432 -129.77504 14088.322 0.99697602 +Loop time of 1.19209e-06 on 1 procs for 0 steps with 648 atoms + +251.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.192e-06 | | |100.00 + +Nlocal: 648 ave 648 max 648 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5943 ave 5943 max 5943 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18984 ave 18984 max 18984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18984 +Ave neighs/atom = 29.2963 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +velocity all scale ${myT} +velocity all scale 298 + +compute e3b all pe/e3b +fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2" +fix e3b all ave/time 1 1 10 c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2" + +############################################################################# +#equilibrate bulk water at NVT + +fix 1 all nvt temp ${myT} ${myT} ${Tdamp} +fix 1 all nvt temp 298 ${myT} ${Tdamp} +fix 1 all nvt temp 298 298 ${Tdamp} +fix 1 all nvt temp 298 298 200 +run ${equil} +run 100 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 91125 46656 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 0 6481.2982 298 -512.33264 -512.33264 -129.48336 14091.383 0.99697602 + 10 6481.2982 905.58028 -1442.0378 -1442.0378 -278.61245 -798.38952 0.99697602 + 20 6481.2982 816.39844 -1363.5999 -1363.5999 -314.74903 3023.9064 0.99697602 + 30 6481.2982 783.3897 -1370.6594 -1370.6594 -364.21587 7095.4765 0.99697602 + 40 6481.2982 793.12519 -1425.8404 -1425.8404 -406.88933 7030.242 0.99697602 + 50 6481.2982 810.90264 -1495.4822 -1495.4822 -453.69195 6944.2325 0.99697602 + 60 6481.2982 766.64937 -1491.2317 -1491.2317 -506.29493 9062.0151 0.99697602 + 70 6481.2982 761.77292 -1538.7368 -1538.7368 -560.06492 7693.2197 0.99697602 + 80 6481.2982 730.44938 -1554.1818 -1554.1818 -615.75215 7345.9601 0.99697602 + 90 6481.2982 695.46244 -1563.9869 -1563.9869 -670.50605 7809.0685 0.99697602 + 100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7143.062 0.99697602 +Loop time of 1.94577 on 1 procs for 100 steps with 648 atoms + +Performance: 8.881 ns/day, 2.702 hours/ns, 51.393 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.91572 | 0.91572 | 0.91572 | 0.0 | 47.06 +Bond | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 +Kspace | 0.92654 | 0.92654 | 0.92654 | 0.0 | 47.62 +Neigh | 0.087331 | 0.087331 | 0.087331 | 0.0 | 4.49 +Comm | 0.0054724 | 0.0054724 | 0.0054724 | 0.0 | 0.28 +Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 +Modify | 0.0093319 | 0.0093319 | 0.0093319 | 0.0 | 0.48 +Other | | 0.001007 | | | 0.05 + +Nlocal: 648 ave 648 max 648 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5911 ave 5911 max 5911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19136 ave 19136 max 19136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19136 +Ave neighs/atom = 29.5309 +Ave special neighs/atom = 2 +Neighbor list builds = 15 +Dangerous builds = 0 + +############################################################################# +#run at NVT + +#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type +#dump_modify 1 sort id + +run ${run} +run 100 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 91125 46656 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7131.3961 0.99697602 + 110 6481.2982 668.27004 -1635.5867 -1635.5867 -777.04068 6965.8705 0.99697602 + 120 6481.2982 646.18686 -1659.5025 -1659.5025 -829.32738 6196.7432 0.99697602 + 130 6481.2982 650.7802 -1716.9557 -1716.9557 -880.87943 5626.5466 0.99697602 + 140 6481.2982 586.262 -1681.8052 -1681.8052 -928.61728 6103.747 0.99697602 + 150 6481.2982 615.88299 -1767.8614 -1767.8614 -976.61859 3897.648 0.99697602 + 160 6481.2982 585.23516 -1773.2038 -1773.2038 -1021.3352 4821.7742 0.99697602 + 170 6481.2982 558.77885 -1782.2817 -1782.2817 -1064.4022 5092.7248 0.99697602 + 180 6481.2982 564.01576 -1830.0301 -1830.0301 -1105.4226 4316.1636 0.99697602 + 190 6481.2982 526.53776 -1821.3122 -1821.3122 -1144.8538 4529.5062 0.99697602 + 200 6481.2982 537.81273 -1873.6662 -1873.6662 -1182.7226 4244.313 0.99697602 +Loop time of 1.9157 on 1 procs for 100 steps with 648 atoms + +Performance: 9.020 ns/day, 2.661 hours/ns, 52.200 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.90464 | 0.90464 | 0.90464 | 0.0 | 47.22 +Bond | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 +Kspace | 0.92769 | 0.92769 | 0.92769 | 0.0 | 48.43 +Neigh | 0.067551 | 0.067551 | 0.067551 | 0.0 | 3.53 +Comm | 0.0051386 | 0.0051386 | 0.0051386 | 0.0 | 0.27 +Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 +Modify | 0.0092504 | 0.0092504 | 0.0092504 | 0.0 | 0.48 +Other | | 0.001062 | | | 0.06 + +Nlocal: 648 ave 648 max 648 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5901 ave 5901 max 5901 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18971 ave 18971 max 18971 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18971 +Ave neighs/atom = 29.2762 +Ave special neighs/atom = 2 +Neighbor list builds = 12 +Dangerous builds = 0 + +# write_restart lammps.restart + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 new file mode 100644 index 0000000000..b61ffa5a8f --- /dev/null +++ b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 @@ -0,0 +1,332 @@ +LAMMPS (29 Mar 2019) +#LAMMPS input file +#to simulate bulk E3B3 water model + +##################################################################### + +variable samp_rate equal 10 +variable thermo_rate equal 10 +variable Wlat equal 3.10744 #for water density 0.997g/mL +variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216 + +variable equil equal 100 +variable run equal 100 + +variable ts equal 2.0 +variable Tdamp equal 100*${ts} +variable Tdamp equal 100*2 +variable Pdamp equal 1000*${ts} +variable Pdamp equal 1000*2 +variable myT equal 298.0 +variable myP equal 1.0 + +units real +atom_style full + +dimension 3 + +boundary p p p + +############################################################################# +#setup box +read_data e3b_box.data + orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 648 atoms + reading velocities ... + 648 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 432 bonds + reading angles ... + 216 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.00029397 secs + read_data CPU = 0.00397325 secs + +############################################################################# +#set up potential + +pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5 +pair_modify table 0 table/disp 0 shift yes + +bond_style harmonic +angle_style harmonic + +kspace_style pppm/tip4p 1.0e-6 + +pair_coeff * * lj/cut/tip4p/long 0.0 0.0 +pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589 +pair_coeff * * e3b preset 2015 + +#potential coeffs aren't too important since will be rigid anyways +bond_coeff 1 554.13 0.9572 +angle_coeff 1 45.769 104.52 + +############################################################################# +#setup for run +thermo ${thermo_rate} +thermo 10 +thermo_style custom step vol temp epair pe etotal press density + +timestep ${ts} +timestep 2 +run_style verlet + +neighbor 2.0 bin +neigh_modify every 1 delay 3 check yes + +############################################################################# + +#dump positions only in first batch run +#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z +#dump_modify 7 sort id + +############################################################################# +#initialize velocity and rigid constraint + +fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 216 = # of frozen angles + find clusters CPU = 0.000289917 secs +velocity all create ${myT} 15856 dist gaussian rot yes mom yes +velocity all create 298 15856 dist gaussian rot yes mom yes + +#scale velocity +run 0 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 32805 11664 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 0 6481.2982 298 -512.62432 -512.62432 -129.77504 14088.322 0.99697602 +Loop time of 3.30806e-05 on 4 procs for 0 steps with 648 atoms + +77.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.308e-05 | | |100.00 + +Nlocal: 162 ave 168 max 157 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 3738 ave 3743 max 3732 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 4746 ave 5380 max 4318 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 18984 +Ave neighs/atom = 29.2963 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +velocity all scale ${myT} +velocity all scale 298 + +compute e3b all pe/e3b +fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2" +fix e3b all ave/time 1 1 10 c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2" + +############################################################################# +#equilibrate bulk water at NVT + +fix 1 all nvt temp ${myT} ${myT} ${Tdamp} +fix 1 all nvt temp 298 ${myT} ${Tdamp} +fix 1 all nvt temp 298 298 ${Tdamp} +fix 1 all nvt temp 298 298 200 +run ${equil} +run 100 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 32805 11664 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 0 6481.2982 298 -512.33264 -512.33264 -129.48336 14091.383 0.99697602 + 10 6481.2982 905.58028 -1442.0378 -1442.0378 -278.61245 -798.38952 0.99697602 + 20 6481.2982 816.39844 -1363.5999 -1363.5999 -314.74903 3023.9064 0.99697602 + 30 6481.2982 783.3897 -1370.6594 -1370.6594 -364.21587 7095.4765 0.99697602 + 40 6481.2982 793.12519 -1425.8404 -1425.8404 -406.88933 7030.242 0.99697602 + 50 6481.2982 810.90264 -1495.4822 -1495.4822 -453.69195 6944.2325 0.99697602 + 60 6481.2982 766.64937 -1491.2317 -1491.2317 -506.29493 9062.0151 0.99697602 + 70 6481.2982 761.77292 -1538.7368 -1538.7368 -560.06492 7693.2197 0.99697602 + 80 6481.2982 730.44938 -1554.1818 -1554.1818 -615.75215 7345.9601 0.99697602 + 90 6481.2982 695.46244 -1563.9869 -1563.9869 -670.50605 7809.0685 0.99697602 + 100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7143.062 0.99697602 +Loop time of 1.20724 on 4 procs for 100 steps with 648 atoms + +Performance: 14.314 ns/day, 1.677 hours/ns, 82.834 timesteps/s +97.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.37421 | 0.39416 | 0.42739 | 3.2 | 32.65 +Bond | 5.8651e-05 | 7.1406e-05 | 8.2016e-05 | 0.0 | 0.01 +Kspace | 0.67929 | 0.71762 | 0.74038 | 2.8 | 59.44 +Neigh | 0.042206 | 0.042236 | 0.042263 | 0.0 | 3.50 +Comm | 0.0248 | 0.031467 | 0.035969 | 2.7 | 2.61 +Output | 0.00064564 | 0.0008018 | 0.0012648 | 0.0 | 0.07 +Modify | 0.018263 | 0.01869 | 0.019076 | 0.2 | 1.55 +Other | | 0.002194 | | | 0.18 + +Nlocal: 162 ave 170 max 151 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 3726.75 ave 3737 max 3720 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 4784 ave 5474 max 4389 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 19136 +Ave neighs/atom = 29.5309 +Ave special neighs/atom = 2 +Neighbor list builds = 15 +Dangerous builds = 0 + +############################################################################# +#run at NVT + +#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type +#dump_modify 1 sort id + +run ${run} +run 100 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.409658 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000341883 + estimated relative force accuracy = 1.02957e-06 + using double precision FFTs + 3d grid and FFT values/proc = 32805 11664 +Neighbor list info ... + update every 1 steps, delay 3 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.8092 + ghost atom cutoff = 10.8092 + binsize = 5.4046, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair e3b, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes +Step Volume Temp E_pair PotEng TotEng Press Density + 100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7131.3961 0.99697602 + 110 6481.2982 668.27004 -1635.5867 -1635.5867 -777.04068 6965.8705 0.99697602 + 120 6481.2982 646.18686 -1659.5025 -1659.5025 -829.32738 6196.7432 0.99697602 + 130 6481.2982 650.7802 -1716.9557 -1716.9557 -880.87943 5626.5466 0.99697602 + 140 6481.2982 586.262 -1681.8052 -1681.8052 -928.61728 6103.747 0.99697602 + 150 6481.2982 615.88299 -1767.8614 -1767.8614 -976.61859 3897.648 0.99697602 + 160 6481.2982 585.23516 -1773.2038 -1773.2038 -1021.3352 4821.7742 0.99697602 + 170 6481.2982 558.77885 -1782.2817 -1782.2817 -1064.4022 5092.7248 0.99697602 + 180 6481.2982 564.01576 -1830.0301 -1830.0301 -1105.4226 4316.1636 0.99697602 + 190 6481.2982 526.53776 -1821.3122 -1821.3122 -1144.8538 4529.5062 0.99697602 + 200 6481.2982 537.81273 -1873.6662 -1873.6662 -1182.7226 4244.313 0.99697602 +Loop time of 1.21286 on 4 procs for 100 steps with 648 atoms + +Performance: 14.247 ns/day, 1.685 hours/ns, 82.450 timesteps/s +97.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.37664 | 0.39663 | 0.4367 | 3.8 | 32.70 +Bond | 6.175e-05 | 6.7353e-05 | 7.4148e-05 | 0.0 | 0.01 +Kspace | 0.6969 | 0.73237 | 0.75103 | 2.5 | 60.38 +Neigh | 0.033138 | 0.03317 | 0.033202 | 0.0 | 2.73 +Comm | 0.022651 | 0.02763 | 0.034947 | 3.0 | 2.28 +Output | 0.00065303 | 0.00096697 | 0.0018971 | 0.0 | 0.08 +Modify | 0.017379 | 0.018252 | 0.018955 | 0.4 | 1.50 +Other | | 0.003775 | | | 0.31 + +Nlocal: 162 ave 175 max 156 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 3689.5 ave 3721 max 3651 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 4742.75 ave 5159 max 4485 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 18971 +Ave neighs/atom = 29.2762 +Ave special neighs/atom = 2 +Neighbor list builds = 12 +Dangerous builds = 0 + +# write_restart lammps.restart + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/USER/e3b/tip4p2005.mol b/examples/USER/e3b/tip4p2005.mol deleted file mode 100644 index 8dff52bebe..0000000000 --- a/examples/USER/e3b/tip4p2005.mol +++ /dev/null @@ -1,61 +0,0 @@ -#TIP4P/2005 H20 water molecule, parameters from section 6.9 of LAMMPS manual -3 atoms -2 bonds -1 angles - -Coords - -1 0.0 0.0 0.0 -2 0.58588228 0.75695033 0.0 -3 0.58588228 -0.75695033 0.0 - -Types - -1 1 -2 2 -3 2 - -Charges - -1 -1.1128 -2 0.5564 -3 0.5564 - -Bonds - -1 1 1 2 -2 1 1 3 - -Angles - -1 1 2 1 3 - -Special Bond Counts - -1 2 0 0 -2 1 1 0 -3 1 1 0 - -Special Bonds - -1 2 3 -2 1 3 -3 1 2 - -Shake Flags - -1 1 -2 1 -3 1 - -Shake Atoms - -1 1 2 3 -2 1 2 3 -3 1 2 3 - -Shake Bond Types - -1 1 1 1 -2 1 1 1 -3 1 1 1