From 9f6290042ee881d22bca402cd12f03b81247002a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 18:04:31 +0000 Subject: [PATCH 01/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11348 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- ...inux.1 => log.28Jan14.chain.fixed.linux.1} | 22 ++++++---- ...inux.4 => log.28Jan14.chain.fixed.linux.4} | 22 ++++++---- ...nux.4 => log.28Jan14.chain.scaled.linux.4} | 22 ++++++---- ...inux.1 => log.28Jan14.chute.fixed.linux.1} | 18 ++++---- ...inux.4 => log.28Jan14.chute.fixed.linux.4} | 18 ++++---- ...nux.4 => log.28Jan14.chute.scaled.linux.4} | 18 ++++---- ....linux.1 => log.28Jan14.eam.fixed.linux.1} | 16 +++---- ....linux.4 => log.28Jan14.eam.fixed.linux.4} | 16 +++---- ...linux.4 => log.28Jan14.eam.scaled.linux.4} | 16 +++---- ...d.linux.1 => log.28Jan14.lj.fixed.linux.1} | 16 +++---- ...d.linux.4 => log.28Jan14.lj.fixed.linux.4} | 16 +++---- ....linux.4 => log.28Jan14.lj.scaled.linux.4} | 16 +++---- ...inux.1 => log.28Jan14.rhodo.fixed.linux.1} | 44 ++++++++++++------- ...inux.4 => log.28Jan14.rhodo.fixed.linux.4} | 44 ++++++++++++------- ...nux.4 => log.28Jan14.rhodo.scaled.linux.4} | 44 ++++++++++++------- 15 files changed, 198 insertions(+), 150 deletions(-) rename bench/{log.30Jul13.chain.fixed.linux.1 => log.28Jan14.chain.fixed.linux.1} (75%) rename bench/{log.30Jul13.chain.fixed.linux.4 => log.28Jan14.chain.fixed.linux.4} (75%) rename bench/{log.30Jul13.chain.scaled.linux.4 => log.28Jan14.chain.scaled.linux.4} (79%) rename bench/{log.30Jul13.chute.fixed.linux.1 => log.28Jan14.chute.fixed.linux.1} (77%) rename bench/{log.30Jul13.chute.fixed.linux.4 => log.28Jan14.chute.fixed.linux.4} (77%) rename bench/{log.30Jul13.chute.scaled.linux.4 => log.28Jan14.chute.scaled.linux.4} (80%) rename bench/{log.30Jul13.eam.fixed.linux.1 => log.28Jan14.eam.fixed.linux.1} (81%) rename bench/{log.30Jul13.eam.fixed.linux.4 => log.28Jan14.eam.fixed.linux.4} (81%) rename bench/{log.30Jul13.eam.scaled.linux.4 => log.28Jan14.eam.scaled.linux.4} (81%) rename bench/{log.30Jul13.lj.fixed.linux.1 => log.28Jan14.lj.fixed.linux.1} (80%) rename bench/{log.30Jul13.lj.fixed.linux.4 => log.28Jan14.lj.fixed.linux.4} (80%) rename bench/{log.30Jul13.lj.scaled.linux.4 => log.28Jan14.lj.scaled.linux.4} (80%) rename bench/{log.30Jul13.rhodo.fixed.linux.1 => log.28Jan14.rhodo.fixed.linux.1} (78%) rename bench/{log.30Jul13.rhodo.fixed.linux.4 => log.28Jan14.rhodo.fixed.linux.4} (78%) rename bench/{log.30Jul13.rhodo.scaled.linux.4 => log.28Jan14.rhodo.scaled.linux.4} (81%) diff --git a/bench/log.30Jul13.chain.fixed.linux.1 b/bench/log.28Jan14.chain.fixed.linux.1 similarity index 75% rename from bench/log.30Jul13.chain.fixed.linux.1 rename to bench/log.28Jan14.chain.fixed.linux.1 index 872e90bfa3..34017075df 100644 --- a/bench/log.30Jul13.chain.fixed.linux.1 +++ b/bench/log.28Jan14.chain.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # FENE beadspring benchmark units lj @@ -6,11 +6,15 @@ atom_style bond special_bonds fene read_data data.chain - 1 = max bonds/atom orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 1 = max bonds/atom + reading bonds ... 31680 bonds 2 = max # of 1-2 neighbors 2 = max # of special neighbors @@ -36,14 +40,14 @@ Memory usage per processor = 11.5156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 -Loop time of 0.992695 on 1 procs for 100 steps with 32000 atoms +Loop time of 1.00576 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 0.200438 (20.1913) -Bond time (%) = 0.0872233 (8.78652) -Neigh time (%) = 0.450228 (45.3541) -Comm time (%) = 0.0333259 (3.35712) -Outpt time (%) = 9.58443e-05 (0.00965496) -Other time (%) = 0.221384 (22.3013) +Pair time (%) = 0.201571 (20.0416) +Bond time (%) = 0.0877447 (8.7242) +Neigh time (%) = 0.46259 (45.9939) +Comm time (%) = 0.0333455 (3.31544) +Outpt time (%) = 0.000102997 (0.0102407) +Other time (%) = 0.22041 (21.9147) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.chain.fixed.linux.4 b/bench/log.28Jan14.chain.fixed.linux.4 similarity index 75% rename from bench/log.30Jul13.chain.fixed.linux.4 rename to bench/log.28Jan14.chain.fixed.linux.4 index 68b3ebc4f7..2fc81c06ed 100644 --- a/bench/log.30Jul13.chain.fixed.linux.4 +++ b/bench/log.28Jan14.chain.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # FENE beadspring benchmark units lj @@ -6,11 +6,15 @@ atom_style bond special_bonds fene read_data data.chain - 1 = max bonds/atom orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 1 = max bonds/atom + reading bonds ... 31680 bonds 2 = max # of 1-2 neighbors 2 = max # of special neighbors @@ -36,14 +40,14 @@ Memory usage per processor = 4.85536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 -Loop time of 0.272427 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.273179 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.0509947 (18.7187) -Bond time (%) = 0.0227102 (8.33625) -Neigh time (%) = 0.116272 (42.6802) -Comm time (%) = 0.0213055 (7.82062) -Outpt time (%) = 7.23004e-05 (0.0265394) -Other time (%) = 0.0610721 (22.4178) +Pair time (%) = 0.050166 (18.3638) +Bond time (%) = 0.0222697 (8.15205) +Neigh time (%) = 0.119487 (43.7393) +Comm time (%) = 0.0235835 (8.633) +Outpt time (%) = 5.48959e-05 (0.0200952) +Other time (%) = 0.0576181 (21.0917) Nlocal: 8000 ave 8030 max 7974 min Histogram: 1 0 0 1 0 1 0 0 0 1 diff --git a/bench/log.30Jul13.chain.scaled.linux.4 b/bench/log.28Jan14.chain.scaled.linux.4 similarity index 79% rename from bench/log.30Jul13.chain.scaled.linux.4 rename to bench/log.28Jan14.chain.scaled.linux.4 index a00958e32d..c6c877a07b 100644 --- a/bench/log.30Jul13.chain.scaled.linux.4 +++ b/bench/log.28Jan14.chain.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # FENE beadspring benchmark variable x index 1 @@ -11,11 +11,15 @@ atom_modify map hash special_bonds fene read_data data.chain - 1 = max bonds/atom orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 1 = max bonds/atom + reading bonds ... 31680 bonds 2 = max # of 1-2 neighbors 2 = max # of special neighbors @@ -52,14 +56,14 @@ Memory usage per processor = 13.4806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97027498 0.44484087 20.494523 22.394765 4.6721833 100 0.97682955 0.44239968 20.500229 22.407862 4.6527025 -Loop time of 1.188 on 4 procs for 100 steps with 128000 atoms +Loop time of 1.22968 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 0.226131 (19.0346) -Bond time (%) = 0.0970581 (8.16985) -Neigh time (%) = 0.506595 (42.6426) -Comm time (%) = 0.107507 (9.04943) -Outpt time (%) = 0.000239134 (0.0201291) -Other time (%) = 0.250472 (21.0834) +Pair time (%) = 0.233808 (19.0137) +Bond time (%) = 0.102124 (8.30491) +Neigh time (%) = 0.535992 (43.5879) +Comm time (%) = 0.103922 (8.45112) +Outpt time (%) = 0.000156224 (0.0127044) +Other time (%) = 0.253678 (20.6296) Nlocal: 32000 ave 32015 max 31983 min Histogram: 1 0 1 0 0 0 0 0 1 1 diff --git a/bench/log.30Jul13.chute.fixed.linux.1 b/bench/log.28Jan14.chute.fixed.linux.1 similarity index 77% rename from bench/log.30Jul13.chute.fixed.linux.1 rename to bench/log.28Jan14.chute.fixed.linux.1 index d912168773..2e56c5e93d 100644 --- a/bench/log.30Jul13.chute.fixed.linux.1 +++ b/bench/log.28Jan14.chute.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -11,7 +11,9 @@ communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) 1 by 1 by 1 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 @@ -38,17 +40,17 @@ thermo_modify norm no thermo 100 run 100 -Memory usage per processor = 21.0636 Mbytes +Memory usage per processor = 21.4184 Mbytes Step Atoms KinEng 1 Volume 0 32000 784139.13 1601.1263 29833.783 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.54007 on 1 procs for 100 steps with 32000 atoms +Loop time of 0.532316 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 0.329372 (60.987) -Neigh time (%) = 0.0422847 (7.82949) -Comm time (%) = 0.0179758 (3.32842) -Outpt time (%) = 0.00019002 (0.0351843) -Other time (%) = 0.150247 (27.8199) +Pair time (%) = 0.323012 (60.6805) +Neigh time (%) = 0.0413709 (7.77186) +Comm time (%) = 0.017947 (3.37149) +Outpt time (%) = 0.000191927 (0.0360551) +Other time (%) = 0.149794 (28.1401) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.chute.fixed.linux.4 b/bench/log.28Jan14.chute.fixed.linux.4 similarity index 77% rename from bench/log.30Jul13.chute.fixed.linux.4 rename to bench/log.28Jan14.chute.fixed.linux.4 index 03eda1e7e5..59e1613962 100644 --- a/bench/log.30Jul13.chute.fixed.linux.4 +++ b/bench/log.28Jan14.chute.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -11,7 +11,9 @@ communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) 2 by 1 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 @@ -38,17 +40,17 @@ thermo_modify norm no thermo 100 run 100 -Memory usage per processor = 10.5226 Mbytes +Memory usage per processor = 10.7034 Mbytes Step Atoms KinEng 1 Volume 0 32000 784139.13 1601.1263 29833.783 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.135566 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.13025 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.0668132 (49.2847) -Neigh time (%) = 0.0107402 (7.9225) -Comm time (%) = 0.0142344 (10.5) -Outpt time (%) = 0.000106156 (0.0783057) -Other time (%) = 0.043672 (32.2145) +Pair time (%) = 0.0655041 (50.291) +Neigh time (%) = 0.0103548 (7.94993) +Comm time (%) = 0.0144752 (11.1134) +Outpt time (%) = 9.47714e-05 (0.072761) +Other time (%) = 0.0398214 (30.573) Nlocal: 8000 ave 8008 max 7992 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/bench/log.30Jul13.chute.scaled.linux.4 b/bench/log.28Jan14.chute.scaled.linux.4 similarity index 80% rename from bench/log.30Jul13.chute.scaled.linux.4 rename to bench/log.28Jan14.chute.scaled.linux.4 index fe0406d7d9..a7f95fc7d6 100644 --- a/bench/log.30Jul13.chute.scaled.linux.4 +++ b/bench/log.28Jan14.chute.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -14,7 +14,9 @@ communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) 2 by 1 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities replicate $x $y 1 @@ -48,17 +50,17 @@ thermo_modify norm no thermo 100 run 100 -Memory usage per processor = 21.8161 Mbytes +Memory usage per processor = 22.3334 Mbytes Step Atoms KinEng 1 Volume 0 128000 3136556.5 6404.5051 119335.13 100 128000 3137168.3 6284.3873 119338.83 -Loop time of 1.01235 on 4 procs for 100 steps with 128000 atoms +Loop time of 0.981477 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 0.508497 (50.2295) -Neigh time (%) = 0.0454835 (4.49288) -Comm time (%) = 0.0667624 (6.59481) -Outpt time (%) = 0.00123399 (0.121894) -Other time (%) = 0.390371 (38.5609) +Pair time (%) = 0.507874 (51.7459) +Neigh time (%) = 0.0444019 (4.52399) +Comm time (%) = 0.065434 (6.6669) +Outpt time (%) = 0.000373006 (0.0380046) +Other time (%) = 0.363394 (37.0252) Nlocal: 32000 ave 32000 max 32000 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.eam.fixed.linux.1 b/bench/log.28Jan14.eam.fixed.linux.1 similarity index 81% rename from bench/log.30Jul13.eam.fixed.linux.1 rename to bench/log.28Jan14.eam.fixed.linux.1 index f69e04ca8f..71ac3c6b32 100644 --- a/bench/log.30Jul13.eam.fixed.linux.1 +++ b/bench/log.28Jan14.eam.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # bulk Cu lattice variable x index 1 @@ -41,18 +41,18 @@ timestep 0.005 thermo 50 run 100 -Memory usage per processor = 15.3729 Mbytes +Memory usage per processor = 15.3727 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.69049 -109873.35 0 -106640.13 52273.088 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 5.89581 on 1 procs for 100 steps with 32000 atoms +Loop time of 5.88636 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 5.20005 (88.1991) -Neigh time (%) = 0.590692 (10.0188) -Comm time (%) = 0.0308192 (0.52273) -Outpt time (%) = 0.000217915 (0.00369609) -Other time (%) = 0.0740323 (1.25568) +Pair time (%) = 5.1909 (88.1853) +Neigh time (%) = 0.590118 (10.0252) +Comm time (%) = 0.0310338 (0.527215) +Outpt time (%) = 0.000212908 (0.00361697) +Other time (%) = 0.0740924 (1.25871) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.eam.fixed.linux.4 b/bench/log.28Jan14.eam.fixed.linux.4 similarity index 81% rename from bench/log.30Jul13.eam.fixed.linux.4 rename to bench/log.28Jan14.eam.fixed.linux.4 index 82e20d64f8..fd7849c279 100644 --- a/bench/log.30Jul13.eam.fixed.linux.4 +++ b/bench/log.28Jan14.eam.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # bulk Cu lattice variable x index 1 @@ -41,18 +41,18 @@ timestep 0.005 thermo 50 run 100 -Memory usage per processor = 4.92459 Mbytes +Memory usage per processor = 4.92441 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.69049 -109873.35 0 -106640.13 52273.088 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 1.62415 on 4 procs for 100 steps with 32000 atoms +Loop time of 1.55795 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 1.39691 (86.0084) -Neigh time (%) = 0.157564 (9.70131) -Comm time (%) = 0.0479782 (2.95404) -Outpt time (%) = 0.000121653 (0.00749025) -Other time (%) = 0.0215805 (1.32873) +Pair time (%) = 1.34981 (86.6403) +Neigh time (%) = 0.153546 (9.85563) +Comm time (%) = 0.0348434 (2.23649) +Outpt time (%) = 9.79304e-05 (0.00628584) +Other time (%) = 0.0196509 (1.26133) Nlocal: 8000 ave 8008 max 7993 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/bench/log.30Jul13.eam.scaled.linux.4 b/bench/log.28Jan14.eam.scaled.linux.4 similarity index 81% rename from bench/log.30Jul13.eam.scaled.linux.4 rename to bench/log.28Jan14.eam.scaled.linux.4 index a2ae4f92b7..7682a91b39 100644 --- a/bench/log.30Jul13.eam.scaled.linux.4 +++ b/bench/log.28Jan14.eam.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # bulk Cu lattice variable x index 1 @@ -41,18 +41,18 @@ timestep 0.005 thermo 50 run 100 -Memory usage per processor = 15.2893 Mbytes +Memory usage per processor = 15.2891 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -453120 0 -426647.73 18704.012 50 779.50001 -439457.02 0 -426560.06 52355.276 100 797.97828 -439764.76 0 -426562.07 51474.74 -Loop time of 6.63538 on 4 procs for 100 steps with 128000 atoms +Loop time of 6.49873 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 5.70315 (85.9507) -Neigh time (%) = 0.671065 (10.1134) -Comm time (%) = 0.154897 (2.33441) -Outpt time (%) = 0.0003497 (0.00527024) -Other time (%) = 0.105914 (1.5962) +Pair time (%) = 5.61886 (86.4609) +Neigh time (%) = 0.667741 (10.2749) +Comm time (%) = 0.110698 (1.70337) +Outpt time (%) = 0.000267088 (0.00410985) +Other time (%) = 0.101163 (1.55666) Nlocal: 32000 ave 32092 max 31914 min Histogram: 1 0 0 1 0 1 0 0 0 1 diff --git a/bench/log.30Jul13.lj.fixed.linux.1 b/bench/log.28Jan14.lj.fixed.linux.1 similarity index 80% rename from bench/log.30Jul13.lj.fixed.linux.1 rename to bench/log.28Jan14.lj.fixed.linux.1 index 8713a12280..b5b579efa2 100644 --- a/bench/log.30Jul13.lj.fixed.linux.1 +++ b/bench/log.28Jan14.lj.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # 3d Lennard-Jones melt variable x index 1 @@ -39,17 +39,17 @@ neigh_modify delay 0 every 20 check no fix 1 all nve run 100 -Memory usage per processor = 13.2267 Mbytes +Memory usage per processor = 13.2266 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 2.24794 on 1 procs for 100 steps with 32000 atoms +Loop time of 2.25121 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 1.92284 (85.5376) -Neigh time (%) = 0.241012 (10.7215) -Comm time (%) = 0.0244191 (1.08629) -Outpt time (%) = 0.000105858 (0.0047091) -Other time (%) = 0.0595703 (2.64999) +Pair time (%) = 1.92625 (85.5648) +Neigh time (%) = 0.241071 (10.7085) +Comm time (%) = 0.0242682 (1.078) +Outpt time (%) = 0.000102997 (0.00457517) +Other time (%) = 0.0595243 (2.6441) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.lj.fixed.linux.4 b/bench/log.28Jan14.lj.fixed.linux.4 similarity index 80% rename from bench/log.30Jul13.lj.fixed.linux.4 rename to bench/log.28Jan14.lj.fixed.linux.4 index a93377b36c..8fa8a7e853 100644 --- a/bench/log.30Jul13.lj.fixed.linux.4 +++ b/bench/log.28Jan14.lj.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # 3d Lennard-Jones melt variable x index 1 @@ -39,17 +39,17 @@ neigh_modify delay 0 every 20 check no fix 1 all nve run 100 -Memory usage per processor = 4.31295 Mbytes +Memory usage per processor = 4.31282 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 0.621459 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.632266 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.50556 (81.3506) -Neigh time (%) = 0.0630878 (10.1516) -Comm time (%) = 0.036548 (5.88099) -Outpt time (%) = 5.19753e-05 (0.00836343) -Other time (%) = 0.0162107 (2.60849) +Pair time (%) = 0.509912 (80.6484) +Neigh time (%) = 0.0636757 (10.071) +Comm time (%) = 0.0426416 (6.74425) +Outpt time (%) = 5.04255e-05 (0.00797537) +Other time (%) = 0.015986 (2.52837) Nlocal: 8000 ave 8037 max 7964 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/bench/log.30Jul13.lj.scaled.linux.4 b/bench/log.28Jan14.lj.scaled.linux.4 similarity index 80% rename from bench/log.30Jul13.lj.scaled.linux.4 rename to bench/log.28Jan14.lj.scaled.linux.4 index 580b9e51d8..e6dfcde8ea 100644 --- a/bench/log.30Jul13.lj.scaled.linux.4 +++ b/bench/log.28Jan14.lj.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # 3d Lennard-Jones melt variable x index 1 @@ -39,17 +39,17 @@ neigh_modify delay 0 every 20 check no fix 1 all nve run 100 -Memory usage per processor = 13.1496 Mbytes +Memory usage per processor = 13.1495 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6133849 -5.0196788 100 0.75841891 -5.759957 0 -4.6223375 0.20008866 -Loop time of 2.51513 on 4 procs for 100 steps with 128000 atoms +Loop time of 2.53652 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 2.06373 (82.0527) -Neigh time (%) = 0.246449 (9.79865) -Comm time (%) = 0.122232 (4.85986) -Outpt time (%) = 0.000143051 (0.00568762) -Other time (%) = 0.0825751 (3.28313) +Pair time (%) = 2.08358 (82.1432) +Neigh time (%) = 0.246569 (9.72079) +Comm time (%) = 0.121166 (4.77688) +Outpt time (%) = 0.000156581 (0.00617309) +Other time (%) = 0.0850482 (3.35295) Nlocal: 32000 ave 32060 max 31939 min Histogram: 1 0 1 0 0 0 0 1 0 1 diff --git a/bench/log.30Jul13.rhodo.fixed.linux.1 b/bench/log.28Jan14.rhodo.fixed.linux.1 similarity index 78% rename from bench/log.30Jul13.rhodo.fixed.linux.1 rename to bench/log.28Jan14.rhodo.fixed.linux.1 index 0030e07307..8c96989eb2 100644 --- a/bench/log.30Jul13.rhodo.fixed.linux.1 +++ b/bench/log.28Jan14.rhodo.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # Rhodopsin model units real @@ -14,17 +14,27 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) 1 by 1 by 1 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 8 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... 27723 bonds + reading angles ... 40467 angles + reading dihedrals ... 56829 dihedrals + reading impropers ... 1034 impropers 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors @@ -60,30 +70,30 @@ PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 17.7652 (sec) ---------------- +---------------- Step 50 ----- CPU = 17.7678 (sec) ---------------- TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230 PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975 E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754 E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701 Volume = 308031.5639 ----------------- Step 100 ----- CPU = 36.1527 (sec) ---------------- +---------------- Step 100 ----- CPU = 36.1938 (sec) ---------------- TotEng = -25290.7592 KinEng = 21592.0117 Temp = 301.0920 PotEng = -46882.7709 E_bond = 2567.9807 E_angle = 10781.9408 E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783 E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960 Volume = 308133.9888 -Loop time of 36.1528 on 1 procs for 100 steps with 32000 atoms +Loop time of 36.1938 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 26.1216 (72.2533) -Bond time (%) = 1.27574 (3.52875) -Kspce time (%) = 3.25689 (9.00869) -Neigh time (%) = 4.3025 (11.9009) -Comm time (%) = 0.0688474 (0.190435) -Outpt time (%) = 0.000230074 (0.000636394) -Other time (%) = 1.127 (3.11732) +Pair time (%) = 25.9243 (71.6264) +Bond time (%) = 1.26808 (3.50358) +Kspce time (%) = 3.25738 (8.99982) +Neigh time (%) = 4.54843 (12.5669) +Comm time (%) = 0.0694413 (0.19186) +Outpt time (%) = 0.000235081 (0.000649505) +Other time (%) = 1.12593 (3.11082) -FFT time (% of Kspce) = 0.277417 (8.51784) -FFT Gflps 3d (1d only) = 1.87335 3.23863 +FFT time (% of Kspce) = 0.27522 (8.44911) +FFT Gflps 3d (1d only) = 1.8883 3.24026 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.30Jul13.rhodo.fixed.linux.4 b/bench/log.28Jan14.rhodo.fixed.linux.4 similarity index 78% rename from bench/log.30Jul13.rhodo.fixed.linux.4 rename to bench/log.28Jan14.rhodo.fixed.linux.4 index 898d61ddf2..186a3ad8b0 100644 --- a/bench/log.30Jul13.rhodo.fixed.linux.4 +++ b/bench/log.28Jan14.rhodo.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # Rhodopsin model units real @@ -14,17 +14,27 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) 1 by 2 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 8 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... 27723 bonds + reading angles ... 40467 angles + reading dihedrals ... 56829 dihedrals + reading impropers ... 1034 impropers 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors @@ -60,30 +70,30 @@ PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 4.6553 (sec) ---------------- +---------------- Step 50 ----- CPU = 4.8445 (sec) ---------------- TotEng = -25330.0829 KinEng = 21501.0029 Temp = 299.8230 PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975 E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754 E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701 Volume = 308031.5639 ----------------- Step 100 ----- CPU = 9.5123 (sec) ---------------- +---------------- Step 100 ----- CPU = 9.9262 (sec) ---------------- TotEng = -25290.7592 KinEng = 21592.0117 Temp = 301.0920 PotEng = -46882.7709 E_bond = 2567.9807 E_angle = 10781.9408 E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783 E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960 Volume = 308133.9888 -Loop time of 9.51235 on 4 procs for 100 steps with 32000 atoms +Loop time of 9.92624 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 6.58797 (69.2571) -Bond time (%) = 0.319462 (3.35839) -Kspce time (%) = 1.08263 (11.3813) -Neigh time (%) = 1.08542 (11.4107) -Comm time (%) = 0.0859144 (0.903188) -Outpt time (%) = 0.000161052 (0.00169308) -Other time (%) = 0.350788 (3.68772) +Pair time (%) = 6.65637 (67.0583) +Bond time (%) = 0.320161 (3.2254) +Kspce time (%) = 1.26452 (12.7392) +Neigh time (%) = 1.21993 (12.2899) +Comm time (%) = 0.0982867 (0.99017) +Outpt time (%) = 0.000156939 (0.00158105) +Other time (%) = 0.366824 (3.69549) -FFT time (% of Kspce) = 0.0982845 (9.07835) -FFT Gflps 3d (1d only) = 5.28769 12.8216 +FFT time (% of Kspce) = 0.0959004 (7.58393) +FFT Gflps 3d (1d only) = 5.41914 12.8168 Nlocal: 8000 ave 8143 max 7933 min Histogram: 1 2 0 0 0 0 0 0 0 1 diff --git a/bench/log.30Jul13.rhodo.scaled.linux.4 b/bench/log.28Jan14.rhodo.scaled.linux.4 similarity index 81% rename from bench/log.30Jul13.rhodo.scaled.linux.4 rename to bench/log.28Jan14.rhodo.scaled.linux.4 index 3abfe12afa..c2d667303a 100644 --- a/bench/log.30Jul13.rhodo.scaled.linux.4 +++ b/bench/log.28Jan14.rhodo.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (14 Aug 2013) +LAMMPS (30 Jan 2014) # Rhodopsin model variable x index 1 @@ -19,17 +19,27 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.rhodo - 4 = max bonds/atom - 8 = max angles/atom - 18 = max dihedrals/atom - 2 = max impropers/atom orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) 1 by 2 by 2 MPI processor grid + reading atoms ... 32000 atoms + reading velocities ... 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 8 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... 27723 bonds + reading angles ... 40467 angles + reading dihedrals ... 56829 dihedrals + reading impropers ... 1034 impropers 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors @@ -81,30 +91,30 @@ PotEng = -187204.8138 E_bond = 10151.9760 E_angle = 43685.4968 E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537 E_coul = 827053.5824 E_long = -1080565.6077 Press = -142.3092 Volume = 1231980.1340 ----------------- Step 50 ----- CPU = 19.2151 (sec) ---------------- +---------------- Step 50 ----- CPU = 19.1272 (sec) ---------------- TotEng = -101320.2676 KinEng = 86003.4837 Temp = 299.8118 PotEng = -187323.7514 E_bond = 9887.1072 E_angle = 43346.7922 E_dihed = 20958.7032 E_impro = 908.4715 E_vdwl = -7973.4457 E_coul = 826141.3831 E_long = -1080592.7629 Press = 238.0161 Volume = 1232126.1855 ----------------- Step 100 ----- CPU = 39.0436 (sec) ---------------- +---------------- Step 100 ----- CPU = 39.2968 (sec) ---------------- TotEng = -101158.1853 KinEng = 86355.6148 Temp = 301.0393 PotEng = -187513.8001 E_bond = 10272.0693 E_angle = 43128.6453 E_dihed = 20793.9759 E_impro = 867.0826 E_vdwl = -7586.7186 E_coul = 825583.7120 E_long = -1080572.5667 Press = 15.2151 Volume = 1232535.8423 -Loop time of 39.0437 on 4 procs for 100 steps with 128000 atoms +Loop time of 39.2969 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 27.1533 (69.546) -Bond time (%) = 1.31501 (3.36805) -Kspce time (%) = 4.35908 (11.1646) -Neigh time (%) = 4.42268 (11.3275) -Comm time (%) = 0.229435 (0.587637) -Outpt time (%) = 0.000313759 (0.00080361) -Other time (%) = 1.56382 (4.00532) +Pair time (%) = 27.1236 (69.0224) +Bond time (%) = 1.30692 (3.32576) +Kspce time (%) = 4.30137 (10.9458) +Neigh time (%) = 4.78495 (12.1764) +Comm time (%) = 0.217593 (0.553716) +Outpt time (%) = 0.000282824 (0.000719711) +Other time (%) = 1.56213 (3.9752) -FFT time (% of Kspce) = 0.466478 (10.7013) -FFT Gflps 3d (1d only) = 5.13382 11.4048 +FFT time (% of Kspce) = 0.505049 (11.7416) +FFT Gflps 3d (1d only) = 4.74174 11.1028 Nlocal: 32000 ave 32000 max 32000 min Histogram: 4 0 0 0 0 0 0 0 0 0 From b0334176f5401c42a1e2395dea3a57f1c597e272 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 19:40:18 +0000 Subject: [PATCH 02/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11349 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/pour/in.pour.2d.molecule | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/pour/in.pour.2d.molecule b/examples/pour/in.pour.2d.molecule index e693c2ca2e..068bd13842 100644 --- a/examples/pour/in.pour.2d.molecule +++ b/examples/pour/in.pour.2d.molecule @@ -31,7 +31,7 @@ fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 & fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 & yplane 0 NULL -molecule object tmp.vshape +molecule object molecule.vshape fix 3 all rigid/small molecule mol object # insure region size + molecule size does not overlap wall From 763aa3ed68b206e7b86246b30595fded3892bf74 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:09:15 +0000 Subject: [PATCH 03/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11350 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MOLECULE/atom_vec_template.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index f467284cad..7b45ba98b9 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -844,7 +844,7 @@ void AtomVecTemplate::write_data(FILE *fp, int n, double **buf) int AtomVecTemplate::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," " TAGINT_FORMAT " %d %d %d", + fprintf(fp," " TAGINT_FORMAT " %d %d", (tagint) ubuf(buf[0]).i,(int) ubuf(buf[0]).i,(int) ubuf(buf[0]).i); return 3; } From d2b514f35183eab1f12791307ad4445888f72ab7 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:23:26 +0000 Subject: [PATCH 04/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11351 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/atom.cpp | 54 +++++++++++++++++++++++++++++----------------------- 1 file changed, 30 insertions(+), 24 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 86ae09bdf5..b06934fda9 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1352,38 +1352,44 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, // add bond topology info // for molecular atom styles, but not atom style template - if (avec->bonds_allow) num_bond[ilocal] = onemol->num_bond[iatom]; - for (int i = 0; i < num_bond[ilocal]; i++) { - bond_type[ilocal][i] = onemol->bond_type[iatom][i]; - bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset; + if (avec->bonds_allow) { + num_bond[ilocal] = onemol->num_bond[iatom]; + for (int i = 0; i < num_bond[ilocal]; i++) { + bond_type[ilocal][i] = onemol->bond_type[iatom][i]; + bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset; + } } - if (avec->angles_allow) num_angle[ilocal] = onemol->num_angle[iatom]; - for (int i = 0; i < num_angle[ilocal]; i++) { - angle_type[ilocal][i] = onemol->angle_type[iatom][i]; - angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset; - angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset; - angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset; + if (avec->angles_allow) { + num_angle[ilocal] = onemol->num_angle[iatom]; + for (int i = 0; i < num_angle[ilocal]; i++) { + angle_type[ilocal][i] = onemol->angle_type[iatom][i]; + angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset; + angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset; + angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset; + } } - if (avec->dihedrals_allow) + if (avec->dihedrals_allow) { num_dihedral[ilocal] = onemol->num_dihedral[iatom]; - for (int i = 0; i < num_dihedral[ilocal]; i++) { - dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i]; - dihedral_atom1[ilocal][i] = onemol->dihedral_atom1[iatom][i] + offset; - dihedral_atom2[ilocal][i] = onemol->dihedral_atom2[iatom][i] + offset; - dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset; - dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset; + for (int i = 0; i < num_dihedral[ilocal]; i++) { + dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i]; + dihedral_atom1[ilocal][i] = onemol->dihedral_atom1[iatom][i] + offset; + dihedral_atom2[ilocal][i] = onemol->dihedral_atom2[iatom][i] + offset; + dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset; + dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset; + } } - if (avec->impropers_allow) + if (avec->impropers_allow) { num_improper[ilocal] = onemol->num_improper[iatom]; - for (int i = 0; i < num_improper[ilocal]; i++) { - improper_type[ilocal][i] = onemol->improper_type[iatom][i]; - improper_atom1[ilocal][i] = onemol->improper_atom1[iatom][i] + offset; - improper_atom2[ilocal][i] = onemol->improper_atom2[iatom][i] + offset; - improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset; - improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset; + for (int i = 0; i < num_improper[ilocal]; i++) { + improper_type[ilocal][i] = onemol->improper_type[iatom][i]; + improper_atom1[ilocal][i] = onemol->improper_atom1[iatom][i] + offset; + improper_atom2[ilocal][i] = onemol->improper_atom2[iatom][i] + offset; + improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset; + improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset; + } } if (onemol->specialflag) { From 1f0f8c82c79911f9a2d2d3f30dfaf42949b00921 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:50:39 +0000 Subject: [PATCH 05/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11352 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/atom.cpp | 1 + src/create_atoms.cpp | 4 ++-- src/read_data.cpp | 4 ++-- src/read_restart.cpp | 4 ++-- src/replicate.cpp | 4 ++-- 5 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index b06934fda9..12a1f56049 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -471,6 +471,7 @@ void Atom::modify_params(int narg, char **arg) if (strcmp(arg[iarg+1],"array") == 0) map_user = 1; else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2; else error->all(FLERR,"Illegal atom_modify command"); + map_style = map_user; iarg += 2; } else if (strcmp(arg[iarg],"first") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command"); diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 7a24c5eb09..351d3656b1 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -270,10 +270,10 @@ void CreateAtoms::command(int narg, char **arg) if (atom->tag_enable) atom->tag_extend(); atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms // zero nghost in case are adding new atoms to existing atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->nghost = 0; atom->map_init(); atom->map_set(); diff --git a/src/read_data.cpp b/src/read_data.cpp index 583af07dbf..628f9f1e59 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -780,9 +780,9 @@ void ReadData::atoms() atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 13795b0c43..c0a9bac92e 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -501,9 +501,9 @@ void ReadRestart::command(int narg, char **arg) atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } diff --git a/src/replicate.cpp b/src/replicate.cpp index b50d676561..b759c47fa3 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -388,9 +388,9 @@ void Replicate::command(int narg, char **arg) atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } From 9cb5fbfb3df689b64b15fba5a9b4ce2d92d8b962 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:51:09 +0000 Subject: [PATCH 06/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11353 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/atom.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/atom.cpp b/src/atom.cpp index 12a1f56049..5bb9d0680f 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -292,6 +292,7 @@ void Atom::settings(Atom *old) { tag_enable = old->tag_enable; map_user = old->map_user; + map_style = old->map_style; } /* ---------------------------------------------------------------------- From e3cdc315199ecad0497ea3bae4845cbc1802111f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:57:36 +0000 Subject: [PATCH 07/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11354 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/AB/in.AB | 2 +- examples/reax/Au_O/README | 18 - examples/reax/Au_O/data.AuO | 976 ------------------ examples/reax/Au_O/ffield.reax.AuO | 105 -- examples/reax/Au_O/in.AuO | 23 - examples/reax/Au_O/lmp_control | 17 - .../reax/Au_O/log.reaxc.auo.18Feb11.linux.1 | 50 - .../reax/Au_O/log.reaxc.auo.18Feb11.linux.4 | 50 - examples/reax/Au_O/param.qeq | 2 - examples/reax/Fe_O_H/README | 29 - examples/reax/Fe_O_H/data.FeOH3 | 122 --- examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H | 160 --- examples/reax/Fe_O_H/in.FeOH3 | 23 - examples/reax/Fe_O_H/lmp_control | 17 - .../Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 | 50 - .../Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 | 50 - examples/reax/Fe_O_H/param.qeq | 3 - examples/reax/Fluorographene/in.FC | 6 +- examples/reax/RDX/in.RDX | 2 +- examples/reax/V_O_H/README | 21 - examples/reax/V_O_H/data.VOH | 118 --- examples/reax/V_O_H/ffield.reax.V_O_C_H | 166 --- examples/reax/V_O_H/in.VOH | 23 - examples/reax/V_O_H/lmp_control | 17 - .../reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 | 50 - .../reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 | 50 - examples/reax/V_O_H/param.qeq | 4 - examples/reax/Zn_O_H/README | 28 - examples/reax/Zn_O_H/data.ZnOH2 | 122 --- examples/reax/Zn_O_H/ffield.reax.ZnOH | 97 -- examples/reax/Zn_O_H/in.ZnOH2 | 23 - examples/reax/Zn_O_H/lmp_control | 17 - .../Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 | 50 - .../Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 | 50 - examples/reax/Zn_O_H/param.qeq | 3 - 35 files changed, 6 insertions(+), 2538 deletions(-) delete mode 100644 examples/reax/Au_O/README delete mode 100644 examples/reax/Au_O/data.AuO delete mode 100644 examples/reax/Au_O/ffield.reax.AuO delete mode 100644 examples/reax/Au_O/in.AuO delete mode 100644 examples/reax/Au_O/lmp_control delete mode 100644 examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 delete mode 100644 examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 delete mode 100644 examples/reax/Au_O/param.qeq delete mode 100644 examples/reax/Fe_O_H/README delete mode 100644 examples/reax/Fe_O_H/data.FeOH3 delete mode 100644 examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H delete mode 100644 examples/reax/Fe_O_H/in.FeOH3 delete mode 100644 examples/reax/Fe_O_H/lmp_control delete mode 100644 examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 delete mode 100644 examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 delete mode 100644 examples/reax/Fe_O_H/param.qeq delete mode 100644 examples/reax/V_O_H/README delete mode 100644 examples/reax/V_O_H/data.VOH delete mode 100644 examples/reax/V_O_H/ffield.reax.V_O_C_H delete mode 100644 examples/reax/V_O_H/in.VOH delete mode 100644 examples/reax/V_O_H/lmp_control delete mode 100644 examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 delete mode 100644 examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 delete mode 100644 examples/reax/V_O_H/param.qeq delete mode 100644 examples/reax/Zn_O_H/README delete mode 100644 examples/reax/Zn_O_H/data.ZnOH2 delete mode 100644 examples/reax/Zn_O_H/ffield.reax.ZnOH delete mode 100644 examples/reax/Zn_O_H/in.ZnOH2 delete mode 100644 examples/reax/Zn_O_H/lmp_control delete mode 100644 examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 delete mode 100644 examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 delete mode 100644 examples/reax/Zn_O_H/param.qeq diff --git a/examples/reax/AB/in.AB b/examples/reax/AB/in.AB index 4c48250de5..5f19b30b6c 100644 --- a/examples/reax/AB/in.AB +++ b/examples/reax/AB/in.AB @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.ab +#dump 1 all atom 30 dump.reax.ab run 3000 diff --git a/examples/reax/Au_O/README b/examples/reax/Au_O/README deleted file mode 100644 index dba60b73f7..0000000000 --- a/examples/reax/Au_O/README +++ /dev/null @@ -1,18 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Au/O - - The follow information is reproduced from - "Keith, J. A.; Fantauzzi, D.; Jacob, T.; - van Duin, A. C. T. Phys Rev B 2010, 81, 235404" - - - The force field optimization involved parameterization - of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. - For these phases the ReaxFF force field gives good - agreement for the binding energy, volume of minimum - energy, and curvature of the binding well around the - minimum compared to the QM calculations used - for parameterization. diff --git a/examples/reax/Au_O/data.AuO b/examples/reax/Au_O/data.AuO deleted file mode 100644 index 0a8127df0d..0000000000 --- a/examples/reax/Au_O/data.AuO +++ /dev/null @@ -1,976 +0,0 @@ -# AuO example - -960 atoms -2 atom types - -0 26.15618 xlo xhi -0 21.54252 ylo yhi -0 24.00246 zlo zhi - -Masses - -1 15.9994 -2 196.9665 - -Atoms - - 1 2 0.0 0.77942 3.90147 0.45327 - 2 2 0.0 0.77942 3.90147 4.45368 - 3 2 0.0 0.77942 3.90147 8.45409 - 4 2 0.0 0.77942 3.90147 12.45450 - 5 2 0.0 0.77942 3.90147 16.45491 - 6 2 0.0 0.77942 3.90147 20.45532 - 7 2 0.0 0.77942 14.67273 0.45327 - 8 2 0.0 0.77942 14.67273 4.45368 - 9 2 0.0 0.77942 14.67273 8.45409 - 10 2 0.0 0.77942 14.67273 12.45450 - 11 2 0.0 0.77942 14.67273 16.45491 - 12 2 0.0 0.77942 14.67273 20.45532 - 13 2 0.0 13.85751 3.90147 0.45327 - 14 2 0.0 13.85751 3.90147 4.45368 - 15 2 0.0 13.85751 3.90147 8.45409 - 16 2 0.0 13.85751 3.90147 12.45450 - 17 2 0.0 13.85751 3.90147 16.45491 - 18 2 0.0 13.85751 3.90147 20.45532 - 19 2 0.0 13.85751 14.67273 0.45327 - 20 2 0.0 13.85751 14.67273 4.45368 - 21 2 0.0 13.85751 14.67273 8.45409 - 22 2 0.0 13.85751 14.67273 12.45450 - 23 2 0.0 13.85751 14.67273 16.45491 - 24 2 0.0 13.85751 14.67273 20.45532 - 25 2 0.0 5.87820 1.58345 0.45499 - 26 2 0.0 5.87820 1.58345 4.45540 - 27 2 0.0 5.87820 1.58345 8.45581 - 28 2 0.0 5.87820 1.58345 12.45622 - 29 2 0.0 5.87820 1.58345 16.45663 - 30 2 0.0 5.87820 1.58345 20.45704 - 31 2 0.0 5.87820 12.35471 0.45499 - 32 2 0.0 5.87820 12.35471 4.45540 - 33 2 0.0 5.87820 12.35471 8.45581 - 34 2 0.0 5.87820 12.35471 12.45622 - 35 2 0.0 5.87820 12.35471 16.45663 - 36 2 0.0 5.87820 12.35471 20.45704 - 37 2 0.0 18.95629 1.58345 0.45499 - 38 2 0.0 18.95629 1.58345 4.45540 - 39 2 0.0 18.95629 1.58345 8.45581 - 40 2 0.0 18.95629 1.58345 12.45622 - 41 2 0.0 18.95629 1.58345 16.45663 - 42 2 0.0 18.95629 1.58345 20.45704 - 43 2 0.0 18.95629 12.35471 0.45499 - 44 2 0.0 18.95629 12.35471 4.45540 - 45 2 0.0 18.95629 12.35471 8.45581 - 46 2 0.0 18.95629 12.35471 12.45622 - 47 2 0.0 18.95629 12.35471 16.45663 - 48 2 0.0 18.95629 12.35471 20.45704 - 49 2 0.0 7.31156 9.28890 0.45901 - 50 2 0.0 7.31156 9.28890 4.45942 - 51 2 0.0 7.31156 9.28890 8.45983 - 52 2 0.0 7.31156 9.28890 12.46024 - 53 2 0.0 7.31156 9.28890 16.46065 - 54 2 0.0 7.31156 9.28890 20.46106 - 55 2 0.0 7.31156 20.06016 0.45901 - 56 2 0.0 7.31156 20.06016 4.45942 - 57 2 0.0 7.31156 20.06016 8.45983 - 58 2 0.0 7.31156 20.06016 12.46024 - 59 2 0.0 7.31156 20.06016 16.46065 - 60 2 0.0 7.31156 20.06016 20.46106 - 61 2 0.0 20.38965 9.28890 0.45901 - 62 2 0.0 20.38965 9.28890 4.45942 - 63 2 0.0 20.38965 9.28890 8.45983 - 64 2 0.0 20.38965 9.28890 12.46024 - 65 2 0.0 20.38965 9.28890 16.46065 - 66 2 0.0 20.38965 9.28890 20.46106 - 67 2 0.0 20.38965 20.06016 0.45901 - 68 2 0.0 20.38965 20.06016 4.45942 - 69 2 0.0 20.38965 20.06016 8.45983 - 70 2 0.0 20.38965 20.06016 12.46024 - 71 2 0.0 20.38965 20.06016 16.46065 - 72 2 0.0 20.38965 20.06016 20.46106 - 73 2 0.0 12.41979 6.96450 0.45374 - 74 2 0.0 12.41979 6.96450 4.45415 - 75 2 0.0 12.41979 6.96450 8.45456 - 76 2 0.0 12.41979 6.96450 12.45497 - 77 2 0.0 12.41979 6.96450 16.45538 - 78 2 0.0 12.41979 6.96450 20.45579 - 79 2 0.0 12.41979 17.73576 0.45374 - 80 2 0.0 12.41979 17.73576 4.45415 - 81 2 0.0 12.41979 17.73576 8.45456 - 82 2 0.0 12.41979 17.73576 12.45497 - 83 2 0.0 12.41979 17.73576 16.45538 - 84 2 0.0 12.41979 17.73576 20.45579 - 85 2 0.0 25.49788 6.96450 0.45374 - 86 2 0.0 25.49788 6.96450 4.45415 - 87 2 0.0 25.49788 6.96450 8.45456 - 88 2 0.0 25.49788 6.96450 12.45497 - 89 2 0.0 25.49788 6.96450 16.45538 - 90 2 0.0 25.49788 6.96450 20.45579 - 91 2 0.0 25.49788 17.73576 0.45374 - 92 2 0.0 25.49788 17.73576 4.45415 - 93 2 0.0 25.49788 17.73576 8.45456 - 94 2 0.0 25.49788 17.73576 12.45497 - 95 2 0.0 25.49788 17.73576 16.45538 - 96 2 0.0 25.49788 17.73576 20.45579 - 97 2 0.0 2.60605 6.59314 1.46285 - 98 2 0.0 2.60605 6.59314 5.46326 - 99 2 0.0 2.60605 6.59314 9.46367 - 100 2 0.0 2.60605 6.59314 13.46408 - 101 2 0.0 2.60605 6.59314 17.46449 - 102 2 0.0 2.60605 6.59314 21.46490 - 103 2 0.0 2.60605 17.36440 1.46285 - 104 2 0.0 2.60605 17.36440 5.46326 - 105 2 0.0 2.60605 17.36440 9.46367 - 106 2 0.0 2.60605 17.36440 13.46408 - 107 2 0.0 2.60605 17.36440 17.46449 - 108 2 0.0 2.60605 17.36440 21.46490 - 109 2 0.0 15.68414 6.59314 1.46285 - 110 2 0.0 15.68414 6.59314 5.46326 - 111 2 0.0 15.68414 6.59314 9.46367 - 112 2 0.0 15.68414 6.59314 13.46408 - 113 2 0.0 15.68414 6.59314 17.46449 - 114 2 0.0 15.68414 6.59314 21.46490 - 115 2 0.0 15.68414 17.36440 1.46285 - 116 2 0.0 15.68414 17.36440 5.46326 - 117 2 0.0 15.68414 17.36440 9.46367 - 118 2 0.0 15.68414 17.36440 13.46408 - 119 2 0.0 15.68414 17.36440 17.46449 - 120 2 0.0 15.68414 17.36440 21.46490 - 121 2 0.0 4.04063 9.65127 1.45129 - 122 2 0.0 4.04063 9.65127 5.45170 - 123 2 0.0 4.04063 9.65127 9.45211 - 124 2 0.0 4.04063 9.65127 13.45252 - 125 2 0.0 4.04063 9.65127 17.45293 - 126 2 0.0 4.04063 9.65127 21.45334 - 127 2 0.0 4.04063 20.42253 1.45129 - 128 2 0.0 4.04063 20.42253 5.45170 - 129 2 0.0 4.04063 20.42253 9.45211 - 130 2 0.0 4.04063 20.42253 13.45252 - 131 2 0.0 4.04063 20.42253 17.45293 - 132 2 0.0 4.04063 20.42253 21.45334 - 133 2 0.0 17.11872 9.65127 1.45129 - 134 2 0.0 17.11872 9.65127 5.45170 - 135 2 0.0 17.11872 9.65127 9.45211 - 136 2 0.0 17.11872 9.65127 13.45252 - 137 2 0.0 17.11872 9.65127 17.45293 - 138 2 0.0 17.11872 9.65127 21.45334 - 139 2 0.0 17.11872 20.42253 1.45129 - 140 2 0.0 17.11872 20.42253 5.45170 - 141 2 0.0 17.11872 20.42253 9.45211 - 142 2 0.0 17.11872 20.42253 13.45252 - 143 2 0.0 17.11872 20.42253 17.45293 - 144 2 0.0 17.11872 20.42253 21.45334 - 145 2 0.0 9.15245 1.21648 1.46125 - 146 2 0.0 9.15245 1.21648 5.46166 - 147 2 0.0 9.15245 1.21648 9.46207 - 148 2 0.0 9.15245 1.21648 13.46248 - 149 2 0.0 9.15245 1.21648 17.46289 - 150 2 0.0 9.15245 1.21648 21.46330 - 151 2 0.0 9.15245 11.98774 1.46125 - 152 2 0.0 9.15245 11.98774 5.46166 - 153 2 0.0 9.15245 11.98774 9.46207 - 154 2 0.0 9.15245 11.98774 13.46248 - 155 2 0.0 9.15245 11.98774 17.46289 - 156 2 0.0 9.15245 11.98774 21.46330 - 157 2 0.0 22.23054 1.21648 1.46125 - 158 2 0.0 22.23054 1.21648 5.46166 - 159 2 0.0 22.23054 1.21648 9.46207 - 160 2 0.0 22.23054 1.21648 13.46248 - 161 2 0.0 22.23054 1.21648 17.46289 - 162 2 0.0 22.23054 1.21648 21.46330 - 163 2 0.0 22.23054 11.98774 1.46125 - 164 2 0.0 22.23054 11.98774 5.46166 - 165 2 0.0 22.23054 11.98774 9.46207 - 166 2 0.0 22.23054 11.98774 13.46248 - 167 2 0.0 22.23054 11.98774 17.46289 - 168 2 0.0 22.23054 11.98774 21.46330 - 169 2 0.0 10.59067 4.27600 1.45909 - 170 2 0.0 10.59067 4.27600 5.45950 - 171 2 0.0 10.59067 4.27600 9.45991 - 172 2 0.0 10.59067 4.27600 13.46032 - 173 2 0.0 10.59067 4.27600 17.46073 - 174 2 0.0 10.59067 4.27600 21.46114 - 175 2 0.0 10.59067 15.04726 1.45909 - 176 2 0.0 10.59067 15.04726 5.45950 - 177 2 0.0 10.59067 15.04726 9.45991 - 178 2 0.0 10.59067 15.04726 13.46032 - 179 2 0.0 10.59067 15.04726 17.46073 - 180 2 0.0 10.59067 15.04726 21.46114 - 181 2 0.0 23.66876 4.27600 1.45909 - 182 2 0.0 23.66876 4.27600 5.45950 - 183 2 0.0 23.66876 4.27600 9.45991 - 184 2 0.0 23.66876 4.27600 13.46032 - 185 2 0.0 23.66876 4.27600 17.46073 - 186 2 0.0 23.66876 4.27600 21.46114 - 187 2 0.0 23.66876 15.04726 1.45909 - 188 2 0.0 23.66876 15.04726 5.45950 - 189 2 0.0 23.66876 15.04726 9.45991 - 190 2 0.0 23.66876 15.04726 13.46032 - 191 2 0.0 23.66876 15.04726 17.46073 - 192 2 0.0 23.66876 15.04726 21.46114 - 193 2 0.0 0.77139 9.29276 2.45924 - 194 2 0.0 0.77139 9.29276 6.45965 - 195 2 0.0 0.77139 9.29276 10.46006 - 196 2 0.0 0.77139 9.29276 14.46047 - 197 2 0.0 0.77139 9.29276 18.46088 - 198 2 0.0 0.77139 9.29276 22.46129 - 199 2 0.0 0.77139 20.06402 2.45924 - 200 2 0.0 0.77139 20.06402 6.45965 - 201 2 0.0 0.77139 20.06402 10.46006 - 202 2 0.0 0.77139 20.06402 14.46047 - 203 2 0.0 0.77139 20.06402 18.46088 - 204 2 0.0 0.77139 20.06402 22.46129 - 205 2 0.0 13.84948 9.29276 2.45924 - 206 2 0.0 13.84948 9.29276 6.45965 - 207 2 0.0 13.84948 9.29276 10.46006 - 208 2 0.0 13.84948 9.29276 14.46047 - 209 2 0.0 13.84948 9.29276 18.46088 - 210 2 0.0 13.84948 9.29276 22.46129 - 211 2 0.0 13.84948 20.06402 2.45924 - 212 2 0.0 13.84948 20.06402 6.45965 - 213 2 0.0 13.84948 20.06402 10.46006 - 214 2 0.0 13.84948 20.06402 14.46047 - 215 2 0.0 13.84948 20.06402 18.46088 - 216 2 0.0 13.84948 20.06402 22.46129 - 217 2 0.0 5.88406 6.96241 2.45124 - 218 2 0.0 5.88406 6.96241 6.45165 - 219 2 0.0 5.88406 6.96241 10.45206 - 220 2 0.0 5.88406 6.96241 14.45247 - 221 2 0.0 5.88406 6.96241 18.45288 - 222 2 0.0 5.88406 6.96241 22.45329 - 223 2 0.0 5.88406 17.73367 2.45124 - 224 2 0.0 5.88406 17.73367 6.45165 - 225 2 0.0 5.88406 17.73367 10.45206 - 226 2 0.0 5.88406 17.73367 14.45247 - 227 2 0.0 5.88406 17.73367 18.45288 - 228 2 0.0 5.88406 17.73367 22.45329 - 229 2 0.0 18.96215 6.96241 2.45124 - 230 2 0.0 18.96215 6.96241 6.45165 - 231 2 0.0 18.96215 6.96241 10.45206 - 232 2 0.0 18.96215 6.96241 14.45247 - 233 2 0.0 18.96215 6.96241 18.45288 - 234 2 0.0 18.96215 6.96241 22.45329 - 235 2 0.0 18.96215 17.73367 2.45124 - 236 2 0.0 18.96215 17.73367 6.45165 - 237 2 0.0 18.96215 17.73367 10.45206 - 238 2 0.0 18.96215 17.73367 14.45247 - 239 2 0.0 18.96215 17.73367 18.45288 - 240 2 0.0 18.96215 17.73367 22.45329 - 241 2 0.0 7.31681 3.89957 2.45495 - 242 2 0.0 7.31681 3.89957 6.45536 - 243 2 0.0 7.31681 3.89957 10.45577 - 244 2 0.0 7.31681 3.89957 14.45618 - 245 2 0.0 7.31681 3.89957 18.45659 - 246 2 0.0 7.31681 3.89957 22.45700 - 247 2 0.0 7.31681 14.67083 2.45495 - 248 2 0.0 7.31681 14.67083 6.45536 - 249 2 0.0 7.31681 14.67083 10.45577 - 250 2 0.0 7.31681 14.67083 14.45618 - 251 2 0.0 7.31681 14.67083 18.45659 - 252 2 0.0 7.31681 14.67083 22.45700 - 253 2 0.0 20.39490 3.89957 2.45495 - 254 2 0.0 20.39490 3.89957 6.45536 - 255 2 0.0 20.39490 3.89957 10.45577 - 256 2 0.0 20.39490 3.89957 14.45618 - 257 2 0.0 20.39490 3.89957 18.45659 - 258 2 0.0 20.39490 3.89957 22.45700 - 259 2 0.0 20.39490 14.67083 2.45495 - 260 2 0.0 20.39490 14.67083 6.45536 - 261 2 0.0 20.39490 14.67083 10.45577 - 262 2 0.0 20.39490 14.67083 14.45618 - 263 2 0.0 20.39490 14.67083 18.45659 - 264 2 0.0 20.39490 14.67083 22.45700 - 265 2 0.0 12.41545 1.58199 2.45788 - 266 2 0.0 12.41545 1.58199 6.45829 - 267 2 0.0 12.41545 1.58199 10.45870 - 268 2 0.0 12.41545 1.58199 14.45911 - 269 2 0.0 12.41545 1.58199 18.45952 - 270 2 0.0 12.41545 1.58199 22.45993 - 271 2 0.0 12.41545 12.35325 2.45788 - 272 2 0.0 12.41545 12.35325 6.45829 - 273 2 0.0 12.41545 12.35325 10.45870 - 274 2 0.0 12.41545 12.35325 14.45911 - 275 2 0.0 12.41545 12.35325 18.45952 - 276 2 0.0 12.41545 12.35325 22.45993 - 277 2 0.0 25.49354 1.58199 2.45788 - 278 2 0.0 25.49354 1.58199 6.45829 - 279 2 0.0 25.49354 1.58199 10.45870 - 280 2 0.0 25.49354 1.58199 14.45911 - 281 2 0.0 25.49354 1.58199 18.45952 - 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606 1 0.0 12.20630 8.53114 23.27572 - 607 1 0.0 12.20630 19.30240 3.27367 - 608 1 0.0 12.20630 19.30240 7.27408 - 609 1 0.0 12.20630 19.30240 11.27449 - 610 1 0.0 12.20630 19.30240 15.27490 - 611 1 0.0 12.20630 19.30240 19.27531 - 612 1 0.0 12.20630 19.30240 23.27572 - 613 1 0.0 25.28439 8.53114 3.27367 - 614 1 0.0 25.28439 8.53114 7.27408 - 615 1 0.0 25.28439 8.53114 11.27449 - 616 1 0.0 25.28439 8.53114 15.27490 - 617 1 0.0 25.28439 8.53114 19.27531 - 618 1 0.0 25.28439 8.53114 23.27572 - 619 1 0.0 25.28439 19.30240 3.27367 - 620 1 0.0 25.28439 19.30240 7.27408 - 621 1 0.0 25.28439 19.30240 11.27449 - 622 1 0.0 25.28439 19.30240 15.27490 - 623 1 0.0 25.28439 19.30240 19.27531 - 624 1 0.0 25.28439 19.30240 23.27572 - 625 1 0.0 3.29130 8.13961 2.20571 - 626 1 0.0 3.29130 8.13961 6.20612 - 627 1 0.0 3.29130 8.13961 10.20653 - 628 1 0.0 3.29130 8.13961 14.20694 - 629 1 0.0 3.29130 8.13961 18.20735 - 630 1 0.0 3.29130 8.13961 22.20776 - 631 1 0.0 3.29130 18.91087 2.20571 - 632 1 0.0 3.29130 18.91087 6.20612 - 633 1 0.0 3.29130 18.91087 10.20653 - 634 1 0.0 3.29130 18.91087 14.20694 - 635 1 0.0 3.29130 18.91087 18.20735 - 636 1 0.0 3.29130 18.91087 22.20776 - 637 1 0.0 16.36939 8.13961 2.20571 - 638 1 0.0 16.36939 8.13961 6.20612 - 639 1 0.0 16.36939 8.13961 10.20653 - 640 1 0.0 16.36939 8.13961 14.20694 - 641 1 0.0 16.36939 8.13961 18.20735 - 642 1 0.0 16.36939 8.13961 22.20776 - 643 1 0.0 16.36939 18.91087 2.20571 - 644 1 0.0 16.36939 18.91087 6.20612 - 645 1 0.0 16.36939 18.91087 10.20653 - 646 1 0.0 16.36939 18.91087 14.20694 - 647 1 0.0 16.36939 18.91087 18.20735 - 648 1 0.0 16.36939 18.91087 22.20776 - 649 1 0.0 9.88992 2.73138 2.20039 - 650 1 0.0 9.88992 2.73138 6.20080 - 651 1 0.0 9.88992 2.73138 10.20121 - 652 1 0.0 9.88992 2.73138 14.20162 - 653 1 0.0 9.88992 2.73138 18.20203 - 654 1 0.0 9.88992 2.73138 22.20244 - 655 1 0.0 9.88992 13.50264 2.20039 - 656 1 0.0 9.88992 13.50264 6.20080 - 657 1 0.0 9.88992 13.50264 10.20121 - 658 1 0.0 9.88992 13.50264 14.20162 - 659 1 0.0 9.88992 13.50264 18.20203 - 660 1 0.0 9.88992 13.50264 22.20244 - 661 1 0.0 22.96801 2.73138 2.20039 - 662 1 0.0 22.96801 2.73138 6.20080 - 663 1 0.0 22.96801 2.73138 10.20121 - 664 1 0.0 22.96801 2.73138 14.20162 - 665 1 0.0 22.96801 2.73138 18.20203 - 666 1 0.0 22.96801 2.73138 22.20244 - 667 1 0.0 22.96801 13.50264 2.20039 - 668 1 0.0 22.96801 13.50264 6.20080 - 669 1 0.0 22.96801 13.50264 10.20121 - 670 1 0.0 22.96801 13.50264 14.20162 - 671 1 0.0 22.96801 13.50264 18.20203 - 672 1 0.0 22.96801 13.50264 22.20244 - 673 1 0.0 2.40454 10.40844 2.26094 - 674 1 0.0 2.40454 10.40844 6.26135 - 675 1 0.0 2.40454 10.40844 10.26176 - 676 1 0.0 2.40454 10.40844 14.26217 - 677 1 0.0 2.40454 10.40844 18.26258 - 678 1 0.0 2.40454 10.40844 22.26299 - 679 1 0.0 2.40454 21.17970 2.26094 - 680 1 0.0 2.40454 21.17970 6.26135 - 681 1 0.0 2.40454 21.17970 10.26176 - 682 1 0.0 2.40454 21.17970 14.26217 - 683 1 0.0 2.40454 21.17970 18.26258 - 684 1 0.0 2.40454 21.17970 22.26299 - 685 1 0.0 15.48263 10.40844 2.26094 - 686 1 0.0 15.48263 10.40844 6.26135 - 687 1 0.0 15.48263 10.40844 10.26176 - 688 1 0.0 15.48263 10.40844 14.26217 - 689 1 0.0 15.48263 10.40844 18.26258 - 690 1 0.0 15.48263 10.40844 22.26299 - 691 1 0.0 15.48263 21.17970 2.26094 - 692 1 0.0 15.48263 21.17970 6.26135 - 693 1 0.0 15.48263 21.17970 10.26176 - 694 1 0.0 15.48263 21.17970 14.26217 - 695 1 0.0 15.48263 21.17970 18.26258 - 696 1 0.0 15.48263 21.17970 22.26299 - 697 1 0.0 4.25179 5.84358 2.27094 - 698 1 0.0 4.25179 5.84358 6.27135 - 699 1 0.0 4.25179 5.84358 10.27176 - 700 1 0.0 4.25179 5.84358 14.27217 - 701 1 0.0 4.25179 5.84358 18.27258 - 702 1 0.0 4.25179 5.84358 22.27299 - 703 1 0.0 4.25179 16.61484 2.27094 - 704 1 0.0 4.25179 16.61484 6.27135 - 705 1 0.0 4.25179 16.61484 10.27176 - 706 1 0.0 4.25179 16.61484 14.27217 - 707 1 0.0 4.25179 16.61484 18.27258 - 708 1 0.0 4.25179 16.61484 22.27299 - 709 1 0.0 17.32988 5.84358 2.27094 - 710 1 0.0 17.32988 5.84358 6.27135 - 711 1 0.0 17.32988 5.84358 10.27176 - 712 1 0.0 17.32988 5.84358 14.27217 - 713 1 0.0 17.32988 5.84358 18.27258 - 714 1 0.0 17.32988 5.84358 22.27299 - 715 1 0.0 17.32988 16.61484 2.27094 - 716 1 0.0 17.32988 16.61484 6.27135 - 717 1 0.0 17.32988 16.61484 10.27176 - 718 1 0.0 17.32988 16.61484 14.27217 - 719 1 0.0 17.32988 16.61484 18.27258 - 720 1 0.0 17.32988 16.61484 22.27299 - 721 1 0.0 8.94042 5.02200 2.26904 - 722 1 0.0 8.94042 5.02200 6.26945 - 723 1 0.0 8.94042 5.02200 10.26986 - 724 1 0.0 8.94042 5.02200 14.27027 - 725 1 0.0 8.94042 5.02200 18.27068 - 726 1 0.0 8.94042 5.02200 22.27109 - 727 1 0.0 8.94042 15.79326 2.26904 - 728 1 0.0 8.94042 15.79326 6.26945 - 729 1 0.0 8.94042 15.79326 10.26986 - 730 1 0.0 8.94042 15.79326 14.27027 - 731 1 0.0 8.94042 15.79326 18.27068 - 732 1 0.0 8.94042 15.79326 22.27109 - 733 1 0.0 22.01851 5.02200 2.26904 - 734 1 0.0 22.01851 5.02200 6.26945 - 735 1 0.0 22.01851 5.02200 10.26986 - 736 1 0.0 22.01851 5.02200 14.27027 - 737 1 0.0 22.01851 5.02200 18.27068 - 738 1 0.0 22.01851 5.02200 22.27109 - 739 1 0.0 22.01851 15.79326 2.26904 - 740 1 0.0 22.01851 15.79326 6.26945 - 741 1 0.0 22.01851 15.79326 10.26986 - 742 1 0.0 22.01851 15.79326 14.27027 - 743 1 0.0 22.01851 15.79326 18.27068 - 744 1 0.0 22.01851 15.79326 22.27109 - 745 1 0.0 10.79544 0.45724 2.27723 - 746 1 0.0 10.79544 0.45724 6.27764 - 747 1 0.0 10.79544 0.45724 10.27805 - 748 1 0.0 10.79544 0.45724 14.27846 - 749 1 0.0 10.79544 0.45724 18.27887 - 750 1 0.0 10.79544 0.45724 22.27928 - 751 1 0.0 10.79544 11.22850 2.27723 - 752 1 0.0 10.79544 11.22850 6.27764 - 753 1 0.0 10.79544 11.22850 10.27805 - 754 1 0.0 10.79544 11.22850 14.27846 - 755 1 0.0 10.79544 11.22850 18.27887 - 756 1 0.0 10.79544 11.22850 22.27928 - 757 1 0.0 23.87353 0.45724 2.27723 - 758 1 0.0 23.87353 0.45724 6.27764 - 759 1 0.0 23.87353 0.45724 10.27805 - 760 1 0.0 23.87353 0.45724 14.27846 - 761 1 0.0 23.87353 0.45724 18.27887 - 762 1 0.0 23.87353 0.45724 22.27928 - 763 1 0.0 23.87353 11.22850 2.27723 - 764 1 0.0 23.87353 11.22850 6.27764 - 765 1 0.0 23.87353 11.22850 10.27805 - 766 1 0.0 23.87353 11.22850 14.27846 - 767 1 0.0 23.87353 11.22850 18.27887 - 768 1 0.0 23.87353 11.22850 22.27928 - 769 1 0.0 0.06644 5.43459 1.19801 - 770 1 0.0 0.06644 5.43459 5.19842 - 771 1 0.0 0.06644 5.43459 9.19883 - 772 1 0.0 0.06644 5.43459 13.19924 - 773 1 0.0 0.06644 5.43459 17.19965 - 774 1 0.0 0.06644 5.43459 21.20006 - 775 1 0.0 0.06644 16.20585 1.19801 - 776 1 0.0 0.06644 16.20585 5.19842 - 777 1 0.0 0.06644 16.20585 9.19883 - 778 1 0.0 0.06644 16.20585 13.19924 - 779 1 0.0 0.06644 16.20585 17.19965 - 780 1 0.0 0.06644 16.20585 21.20006 - 781 1 0.0 13.14453 5.43459 1.19801 - 782 1 0.0 13.14453 5.43459 5.19842 - 783 1 0.0 13.14453 5.43459 9.19883 - 784 1 0.0 13.14453 5.43459 13.19924 - 785 1 0.0 13.14453 5.43459 17.19965 - 786 1 0.0 13.14453 5.43459 21.20006 - 787 1 0.0 13.14453 16.20585 1.19801 - 788 1 0.0 13.14453 16.20585 5.19842 - 789 1 0.0 13.14453 16.20585 9.19883 - 790 1 0.0 13.14453 16.20585 13.19924 - 791 1 0.0 13.14453 16.20585 17.19965 - 792 1 0.0 13.14453 16.20585 21.20006 - 793 1 0.0 6.60188 0.05264 1.20046 - 794 1 0.0 6.60188 0.05264 5.20087 - 795 1 0.0 6.60188 0.05264 9.20128 - 796 1 0.0 6.60188 0.05264 13.20169 - 797 1 0.0 6.60188 0.05264 17.20210 - 798 1 0.0 6.60188 0.05264 21.20251 - 799 1 0.0 6.60188 10.82390 1.20046 - 800 1 0.0 6.60188 10.82390 5.20087 - 801 1 0.0 6.60188 10.82390 9.20128 - 802 1 0.0 6.60188 10.82390 13.20169 - 803 1 0.0 6.60188 10.82390 17.20210 - 804 1 0.0 6.60188 10.82390 21.20251 - 805 1 0.0 19.67997 0.05264 1.20046 - 806 1 0.0 19.67997 0.05264 5.20087 - 807 1 0.0 19.67997 0.05264 9.20128 - 808 1 0.0 19.67997 0.05264 13.20169 - 809 1 0.0 19.67997 0.05264 17.20210 - 810 1 0.0 19.67997 0.05264 21.20251 - 811 1 0.0 19.67997 10.82390 1.20046 - 812 1 0.0 19.67997 10.82390 5.20087 - 813 1 0.0 19.67997 10.82390 9.20128 - 814 1 0.0 19.67997 10.82390 13.20169 - 815 1 0.0 19.67997 10.82390 17.20210 - 816 1 0.0 19.67997 10.82390 21.20251 - 817 1 0.0 0.98472 7.71628 1.27026 - 818 1 0.0 0.98472 7.71628 5.27067 - 819 1 0.0 0.98472 7.71628 9.27108 - 820 1 0.0 0.98472 7.71628 13.27149 - 821 1 0.0 0.98472 7.71628 17.27190 - 822 1 0.0 0.98472 7.71628 21.27231 - 823 1 0.0 0.98472 18.48754 1.27026 - 824 1 0.0 0.98472 18.48754 5.27067 - 825 1 0.0 0.98472 18.48754 9.27108 - 826 1 0.0 0.98472 18.48754 13.27149 - 827 1 0.0 0.98472 18.48754 17.27190 - 828 1 0.0 0.98472 18.48754 21.27231 - 829 1 0.0 14.06281 7.71628 1.27026 - 830 1 0.0 14.06281 7.71628 5.27067 - 831 1 0.0 14.06281 7.71628 9.27108 - 832 1 0.0 14.06281 7.71628 13.27149 - 833 1 0.0 14.06281 7.71628 17.27190 - 834 1 0.0 14.06281 7.71628 21.27231 - 835 1 0.0 14.06281 18.48754 1.27026 - 836 1 0.0 14.06281 18.48754 5.27067 - 837 1 0.0 14.06281 18.48754 9.27108 - 838 1 0.0 14.06281 18.48754 13.27149 - 839 1 0.0 14.06281 18.48754 17.27190 - 840 1 0.0 14.06281 18.48754 21.27231 - 841 1 0.0 5.66650 8.53894 1.27109 - 842 1 0.0 5.66650 8.53894 5.27150 - 843 1 0.0 5.66650 8.53894 9.27191 - 844 1 0.0 5.66650 8.53894 13.27232 - 845 1 0.0 5.66650 8.53894 17.27273 - 846 1 0.0 5.66650 8.53894 21.27314 - 847 1 0.0 5.66650 19.31020 1.27109 - 848 1 0.0 5.66650 19.31020 5.27150 - 849 1 0.0 5.66650 19.31020 9.27191 - 850 1 0.0 5.66650 19.31020 13.27232 - 851 1 0.0 5.66650 19.31020 17.27273 - 852 1 0.0 5.66650 19.31020 21.27314 - 853 1 0.0 18.74459 8.53894 1.27109 - 854 1 0.0 18.74459 8.53894 5.27150 - 855 1 0.0 18.74459 8.53894 9.27191 - 856 1 0.0 18.74459 8.53894 13.27232 - 857 1 0.0 18.74459 8.53894 17.27273 - 858 1 0.0 18.74459 8.53894 21.27314 - 859 1 0.0 18.74459 19.31020 1.27109 - 860 1 0.0 18.74459 19.31020 5.27150 - 861 1 0.0 18.74459 19.31020 9.27191 - 862 1 0.0 18.74459 19.31020 13.27232 - 863 1 0.0 18.74459 19.31020 17.27273 - 864 1 0.0 18.74459 19.31020 21.27314 - 865 1 0.0 7.52237 2.33510 1.26902 - 866 1 0.0 7.52237 2.33510 5.26943 - 867 1 0.0 7.52237 2.33510 9.26984 - 868 1 0.0 7.52237 2.33510 13.27025 - 869 1 0.0 7.52237 2.33510 17.27066 - 870 1 0.0 7.52237 2.33510 21.27107 - 871 1 0.0 7.52237 13.10636 1.26902 - 872 1 0.0 7.52237 13.10636 5.26943 - 873 1 0.0 7.52237 13.10636 9.26984 - 874 1 0.0 7.52237 13.10636 13.27025 - 875 1 0.0 7.52237 13.10636 17.27066 - 876 1 0.0 7.52237 13.10636 21.27107 - 877 1 0.0 20.60046 2.33510 1.26902 - 878 1 0.0 20.60046 2.33510 5.26943 - 879 1 0.0 20.60046 2.33510 9.26984 - 880 1 0.0 20.60046 2.33510 13.27025 - 881 1 0.0 20.60046 2.33510 17.27066 - 882 1 0.0 20.60046 2.33510 21.27107 - 883 1 0.0 20.60046 13.10636 1.26902 - 884 1 0.0 20.60046 13.10636 5.26943 - 885 1 0.0 20.60046 13.10636 9.26984 - 886 1 0.0 20.60046 13.10636 13.27025 - 887 1 0.0 20.60046 13.10636 17.27066 - 888 1 0.0 20.60046 13.10636 21.27107 - 889 1 0.0 12.21004 3.15098 1.26262 - 890 1 0.0 12.21004 3.15098 5.26303 - 891 1 0.0 12.21004 3.15098 9.26344 - 892 1 0.0 12.21004 3.15098 13.26385 - 893 1 0.0 12.21004 3.15098 17.26426 - 894 1 0.0 12.21004 3.15098 21.26467 - 895 1 0.0 12.21004 13.92224 1.26262 - 896 1 0.0 12.21004 13.92224 5.26303 - 897 1 0.0 12.21004 13.92224 9.26344 - 898 1 0.0 12.21004 13.92224 13.26385 - 899 1 0.0 12.21004 13.92224 17.26426 - 900 1 0.0 12.21004 13.92224 21.26467 - 901 1 0.0 25.28813 3.15098 1.26262 - 902 1 0.0 25.28813 3.15098 5.26303 - 903 1 0.0 25.28813 3.15098 9.26344 - 904 1 0.0 25.28813 3.15098 13.26385 - 905 1 0.0 25.28813 3.15098 17.26426 - 906 1 0.0 25.28813 3.15098 21.26467 - 907 1 0.0 25.28813 13.92224 1.26262 - 908 1 0.0 25.28813 13.92224 5.26303 - 909 1 0.0 25.28813 13.92224 9.26344 - 910 1 0.0 25.28813 13.92224 13.26385 - 911 1 0.0 25.28813 13.92224 17.26426 - 912 1 0.0 25.28813 13.92224 21.26467 - 913 1 0.0 3.36604 2.72942 0.20120 - 914 1 0.0 3.36604 2.72942 4.20161 - 915 1 0.0 3.36604 2.72942 8.20202 - 916 1 0.0 3.36604 2.72942 12.20243 - 917 1 0.0 3.36604 2.72942 16.20284 - 918 1 0.0 3.36604 2.72942 20.20325 - 919 1 0.0 3.36604 13.50068 0.20120 - 920 1 0.0 3.36604 13.50068 4.20161 - 921 1 0.0 3.36604 13.50068 8.20202 - 922 1 0.0 3.36604 13.50068 12.20243 - 923 1 0.0 3.36604 13.50068 16.20284 - 924 1 0.0 3.36604 13.50068 20.20325 - 925 1 0.0 16.44413 2.72942 0.20120 - 926 1 0.0 16.44413 2.72942 4.20161 - 927 1 0.0 16.44413 2.72942 8.20202 - 928 1 0.0 16.44413 2.72942 12.20243 - 929 1 0.0 16.44413 2.72942 16.20284 - 930 1 0.0 16.44413 2.72942 20.20325 - 931 1 0.0 16.44413 13.50068 0.20120 - 932 1 0.0 16.44413 13.50068 4.20161 - 933 1 0.0 16.44413 13.50068 8.20202 - 934 1 0.0 16.44413 13.50068 12.20243 - 935 1 0.0 16.44413 13.50068 16.20284 - 936 1 0.0 16.44413 13.50068 20.20325 - 937 1 0.0 9.85430 8.13633 0.20338 - 938 1 0.0 9.85430 8.13633 4.20379 - 939 1 0.0 9.85430 8.13633 8.20420 - 940 1 0.0 9.85430 8.13633 12.20461 - 941 1 0.0 9.85430 8.13633 16.20502 - 942 1 0.0 9.85430 8.13633 20.20543 - 943 1 0.0 9.85430 18.90759 0.20338 - 944 1 0.0 9.85430 18.90759 4.20379 - 945 1 0.0 9.85430 18.90759 8.20420 - 946 1 0.0 9.85430 18.90759 12.20461 - 947 1 0.0 9.85430 18.90759 16.20502 - 948 1 0.0 9.85430 18.90759 20.20543 - 949 1 0.0 22.93239 8.13633 0.20338 - 950 1 0.0 22.93239 8.13633 4.20379 - 951 1 0.0 22.93239 8.13633 8.20420 - 952 1 0.0 22.93239 8.13633 12.20461 - 953 1 0.0 22.93239 8.13633 16.20502 - 954 1 0.0 22.93239 8.13633 20.20543 - 955 1 0.0 22.93239 18.90759 0.20338 - 956 1 0.0 22.93239 18.90759 4.20379 - 957 1 0.0 22.93239 18.90759 8.20420 - 958 1 0.0 22.93239 18.90759 12.20461 - 959 1 0.0 22.93239 18.90759 16.20502 - 960 1 0.0 22.93239 18.90759 20.20543 diff --git a/examples/reax/Au_O/ffield.reax.AuO b/examples/reax/Au_O/ffield.reax.AuO deleted file mode 100644 index e258b733b6..0000000000 --- a/examples/reax/Au_O/ffield.reax.AuO +++ /dev/null @@ -1,105 +0,0 @@ -Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -60.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3989 !Double bond/angle parameter: overcoord - 3.9954 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.7796 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.9487 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1645 !Conjugation - 1.5591 !vdWaals shielding - 0.1000 !Cutoff for bond order (*100) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !Overcoordination parameter - 1.8512 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 2.6962 !Valency angle conjugation parameter - 3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# - alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. - cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. - ov/un;val1;n.u.;val3,vval4 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000 - 12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000 - -1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000 - -24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 - 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273 - 8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000 - 2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884 - 0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000 - 3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663 - 0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000 - 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000 - 2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000 - 17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) - 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500 - 1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500 - 2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506 - 2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917 - 3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000 - 2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220 - 9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 - 1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 - 2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000 - 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000 - 0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 - 1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000 - 1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 - 3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/Au_O/in.AuO b/examples/reax/Au_O/in.AuO deleted file mode 100644 index 2e7e5dc001..0000000000 --- a/examples/reax/Au_O/in.AuO +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO O Au - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.auo - -run 100 diff --git a/examples/reax/Au_O/lmp_control b/examples/reax/Au_O/lmp_control deleted file mode 100644 index d24ae0a055..0000000000 --- a/examples/reax/Au_O/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name AuO_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title AuO ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 b/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 deleted file mode 100644 index ebc1f9f85d..0000000000 --- a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) - 1 by 1 by 1 processor grid - 960 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.auo - -run 100 -Memory usage per processor = 9.86232 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -72201.565 0 -72201.565 -129.89248 - 100 68.887452 -72075.82 0 -71878.898 22598.806 -Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms - -Pair time (%) = 41.9124 (87.4412) -Neigh time (%) = 0.252858 (0.527534) -Comm time (%) = 0.0153484 (0.0320212) -Outpt time (%) = 0.00529695 (0.0110509) -Other time (%) = 5.74621 (11.9882) - -Nlocal: 960 ave 960 max 960 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6708 ave 6708 max 6708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 369164 ave 369164 max 369164 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369164 -Ave neighs/atom = 384.546 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 b/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 deleted file mode 100644 index b0dbf97451..0000000000 --- a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) - 2 by 1 by 2 processor grid - 960 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.auo - -run 100 -Memory usage per processor = 5.18368 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -72201.565 0 -72201.565 -129.90134 - 100 68.887528 -72075.82 0 -71878.899 22598.686 -Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms - -Pair time (%) = 37.8474 (88.2849) -Neigh time (%) = 0.0749036 (0.174724) -Comm time (%) = 1.0132 (2.36345) -Outpt time (%) = 0.00368738 (0.00860138) -Other time (%) = 3.93044 (9.16835) - -Nlocal: 240 ave 240 max 240 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3981 ave 3981 max 3981 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 105988 ave 105988 max 105988 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 423952 -Ave neighs/atom = 441.617 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/Au_O/param.qeq b/examples/reax/Au_O/param.qeq deleted file mode 100644 index 87dee369f6..0000000000 --- a/examples/reax/Au_O/param.qeq +++ /dev/null @@ -1,2 +0,0 @@ -1 8.5000 16.6244 1.0898 -2 6.0000 11.2962 0.9623 diff --git a/examples/reax/Fe_O_H/README b/examples/reax/Fe_O_H/README deleted file mode 100644 index 82a6e65653..0000000000 --- a/examples/reax/Fe_O_H/README +++ /dev/null @@ -1,29 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Fe/O/H - - The follow information is reproduced from: - - "Aryanpour, M.; van Duin, A. C. T.; Kubicki, - J. D. J. Phys. Chem. A 2010, 114, 6298-6307" - - - The initial force field parameters for the - Fe-Fe parameters were taken from an - earlier force field development - project on bulk-iron metal, based on - DFT-calculations on antiferromagnetic - BCC and FCC. The DFT data can - be found in Ref 31 of the above-mentioned manuscript. - The O/H parameters were taken from the ReaxFF bulk - water description. The Fe/Fe and O/H parameters were - kept fixed to these initial values, - whereas the Fe/O parameters were reoptimized - against the quantum mechanical results - presented in the above-mentioned manuscript. - - - Detailed information on the force field parameters - is given in the supporting information of the above mentioned - manuscript. diff --git a/examples/reax/Fe_O_H/data.FeOH3 b/examples/reax/Fe_O_H/data.FeOH3 deleted file mode 100644 index aa2138e862..0000000000 --- a/examples/reax/Fe_O_H/data.FeOH3 +++ /dev/null @@ -1,122 +0,0 @@ -# FeOH3 example - -105 atoms -3 atom types - -0 25.000 xlo xhi -0 25.000 ylo yhi -0 25.000 zlo zhi - -Masses - -1 1.0080 -2 15.9994 -3 55.8450 - -Atoms - - 1 3 0.0 14.63130 11.53919 10.02566 - 2 2 0.0 14.66818 11.64433 8.31385 - 3 2 0.0 13.19732 11.59171 10.97982 - 4 2 0.0 16.09606 11.79339 10.90520 - 5 1 0.0 15.37579 11.57108 7.64798 - 6 1 0.0 13.03522 11.61430 11.93898 - 7 1 0.0 16.34568 11.57890 11.82994 - 8 3 0.0 4.23334 23.22931 22.91765 - 9 2 0.0 3.17949 22.76642 21.63236 - 10 2 0.0 3.72561 23.54563 24.52094 - 11 2 0.0 5.92362 23.49124 22.55535 - 12 1 0.0 3.33529 22.57874 20.68991 - 13 1 0.0 4.19726 23.80080 0.33508 - 14 1 0.0 6.68129 23.69266 23.13075 - 15 3 0.0 3.09410 12.02471 16.65602 - 16 2 0.0 4.53790 11.22867 16.12595 - 17 2 0.0 1.98216 12.79921 15.59862 - 18 2 0.0 2.94350 12.44420 18.32254 - 19 1 0.0 5.24401 10.77330 16.61803 - 20 1 0.0 1.10176 13.19382 15.77157 - 21 1 0.0 2.24435 12.85961 18.85529 - 22 3 0.0 11.46014 6.57998 19.54155 - 23 2 0.0 11.41247 7.36935 21.07367 - 24 2 0.0 12.10967 5.02110 19.27082 - 25 2 0.0 10.74290 7.40346 18.15014 - 26 1 0.0 11.04310 8.22526 21.35875 - 27 1 0.0 12.23932 4.47293 18.47557 - 28 1 0.0 10.67373 7.10685 17.22712 - 29 3 0.0 11.08460 12.33864 19.28104 - 30 2 0.0 11.34836 13.23119 20.73896 - 31 2 0.0 9.92831 11.10473 19.09894 - 32 2 0.0 12.09164 12.69825 17.89278 - 33 1 0.0 11.96775 13.94859 20.96031 - 34 1 0.0 9.68067 10.50031 18.37427 - 35 1 0.0 12.10206 12.31962 16.99755 - 36 3 0.0 16.30156 8.77946 9.35117 - 37 2 0.0 14.89172 7.88636 9.75359 - 38 2 0.0 16.88966 9.02164 7.73765 - 39 2 0.0 17.49737 9.08373 10.64053 - 40 1 0.0 14.48147 7.61584 10.59321 - 41 1 0.0 17.67137 9.46163 7.36999 - 42 1 0.0 18.17147 9.79838 10.64156 - 43 3 0.0 5.13212 13.69884 22.13154 - 44 2 0.0 5.48279 12.35370 23.11195 - 45 2 0.0 5.09394 13.69454 20.44390 - 46 2 0.0 4.66841 15.19478 22.89478 - 47 1 0.0 5.62303 12.19015 24.06195 - 48 1 0.0 4.81388 14.30156 19.73513 - 49 1 0.0 4.45081 16.06980 22.52921 - 50 3 0.0 20.66764 3.98511 5.60363 - 51 2 0.0 19.99184 2.40263 5.50286 - 52 2 0.0 20.51708 5.02486 6.95773 - 53 2 0.0 21.60880 4.57878 4.24996 - 54 1 0.0 20.00878 1.72191 4.80697 - 55 1 0.0 20.82035 5.93286 7.13931 - 56 1 0.0 22.07480 5.42038 4.11310 - 57 3 0.0 8.85743 19.34284 21.52754 - 58 2 0.0 7.27070 20.01992 21.47027 - 59 2 0.0 9.69182 18.97544 22.97169 - 60 2 0.0 9.65070 18.93927 20.02944 - 61 1 0.0 6.71593 20.32474 20.72955 - 62 1 0.0 10.56063 18.57499 23.16295 - 63 1 0.0 10.51934 18.54777 19.83721 - 64 3 0.0 23.51972 10.47305 17.25322 - 65 2 0.0 23.97098 11.96260 18.04948 - 66 2 0.0 24.54307 9.59907 16.22117 - 67 2 0.0 21.90294 9.84477 17.50180 - 68 1 0.0 23.46396 12.52267 18.66351 - 69 1 0.0 24.45997 8.77863 15.69939 - 70 1 0.0 21.46999 9.04903 17.14619 - 71 3 0.0 5.60291 10.17273 2.44803 - 72 2 0.0 7.16694 9.77649 3.07411 - 73 2 0.0 4.24384 10.54236 3.41008 - 74 2 0.0 5.39786 10.28750 0.72616 - 75 1 0.0 8.00942 9.55137 2.64434 - 76 1 0.0 3.31957 10.78047 3.20702 - 77 1 0.0 4.62129 10.42132 0.15716 - 78 3 0.0 16.37311 9.22286 18.09708 - 79 2 0.0 15.78190 8.64503 16.57376 - 80 2 0.0 16.64835 8.23357 19.45928 - 81 2 0.0 16.63400 10.94106 18.29447 - 82 1 0.0 15.62322 9.10143 15.72854 - 83 1 0.0 16.95513 8.40601 20.36893 - 84 1 0.0 16.95257 11.45993 19.05240 - 85 3 0.0 5.28764 18.69912 13.31319 - 86 2 0.0 5.98620 20.03778 12.47788 - 87 2 0.0 5.53460 18.35154 14.97223 - 88 2 0.0 4.20516 17.64051 12.43642 - 89 1 0.0 5.91944 20.34771 11.55794 - 90 1 0.0 5.23156 17.63037 15.55409 - 91 1 0.0 3.72069 16.84340 12.70885 - 92 3 0.0 14.77099 20.78362 11.41422 - 93 2 0.0 14.16229 20.18810 9.91169 - 94 2 0.0 15.97692 21.98487 11.56211 - 95 2 0.0 14.12859 20.12000 12.89882 - 96 1 0.0 13.48968 19.51852 9.69561 - 97 1 0.0 16.41268 22.41296 12.32187 - 98 1 0.0 14.32168 20.31720 13.83061 - 99 3 0.0 1.41350 6.47339 10.98887 - 100 2 0.0 3.11373 6.73061 10.88875 - 101 2 0.0 0.51986 6.36995 12.45155 - 102 2 0.0 0.51098 6.26826 9.49521 - 103 1 0.0 3.72376 6.83273 10.13691 - 104 1 0.0 24.57790 6.21134 12.64347 - 105 1 0.0 24.56896 6.08899 9.34052 diff --git a/examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H b/examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H deleted file mode 100644 index c3b46afec3..0000000000 --- a/examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H +++ /dev/null @@ -1,160 +0,0 @@ -Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 1.6725 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -55.1978 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3989 !Double bond/angle parameter: overcoord - 3.9954 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.7796 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.9487 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1645 !Conjugation - 1.5591 !vdWaals shielding - 0.1000 !Cutoff for bond order (*100) - 1.7602 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !Overcoordination parameter - 1.8512 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 0.7903 !Valency angle conjugation parameter - 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# - alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. - cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. - ov/un;val1;n.u.;val3,vval4 - C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 - 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 - 1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000 - -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000 - 11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000 - -1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000 - -16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr - 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 - 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 - 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 - 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 - 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 - 0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 - 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673 - 0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000 - 2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505 - 0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000 - 3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494 - 0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000 - 4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749 - 1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 - 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 - 1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000 - 2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000 - 3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000 - 37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 - 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 - 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 - 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 - 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 - 3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 - 2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 - 1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 - 1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 - 3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 - 1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 - 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 - 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562 - 1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056 - 1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088 - 4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576 - 2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050 - 2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365 - 2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166 - 4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716 - 2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000 - 2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672 - 1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000 - 3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314 - 3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948 - 4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000 - 2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000 - 3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 - 3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730 - 3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051 - 2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752 - 29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 - 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 - 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 - 1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 - 2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 - 3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 - 1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 - 1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 - 2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 - 2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 - 1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000 - 2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 - 3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 - 3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 - 3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000 - 1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000 - 1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000 - 2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000 - 1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000 - 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 - 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 - 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 - 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 - 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/Fe_O_H/in.FeOH3 b/examples/reax/Fe_O_H/in.FeOH3 deleted file mode 100644 index 71987a1398..0000000000 --- a/examples/reax/Fe_O_H/in.FeOH3 +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H H O Fe - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.feoh - -run 3000 diff --git a/examples/reax/Fe_O_H/lmp_control b/examples/reax/Fe_O_H/lmp_control deleted file mode 100644 index 779c7da7ec..0000000000 --- a/examples/reax/Fe_O_H/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name FeOH3_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title Fe_OH3 ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 b/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 deleted file mode 100644 index 19e0ac6562..0000000000 --- a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.feoh - -run 3000 -Memory usage per processor = 3.16114 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -9715.3326 0 -9715.3326 -139.61126 - 3000 527.2578 -9636.206 0 -9472.7539 63.147298 -Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 23.9754 (91.7144) -Neigh time (%) = 0.122616 (0.46905) -Comm time (%) = 0.048074 (0.1839) -Outpt time (%) = 0.018285 (0.0699468) -Other time (%) = 1.97698 (7.56267) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 647 ave 647 max 647 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3389 ave 3389 max 3389 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3389 -Ave neighs/atom = 32.2762 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 b/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 deleted file mode 100644 index 0870be4be9..0000000000 --- a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.feoh - -run 3000 -Memory usage per processor = 3.2417 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -9715.3326 0 -9715.3326 -139.61126 - 3000 528.17911 -9636.1936 0 -9472.4559 115.66644 -Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 20.3011 (62.8582) -Neigh time (%) = 0.0376834 (0.116679) -Comm time (%) = 1.54638 (4.78805) -Outpt time (%) = 0.0282907 (0.0875967) -Other time (%) = 10.3832 (32.1495) - -Nlocal: 26.25 ave 34 max 12 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Nghost: 406.5 ave 460 max 347 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1108.5 ave 1418 max 452 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 4434 -Ave neighs/atom = 42.2286 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/Fe_O_H/param.qeq b/examples/reax/Fe_O_H/param.qeq deleted file mode 100644 index f8c1b93530..0000000000 --- a/examples/reax/Fe_O_H/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -1 3.7248 19.2186 0.8203 -2 8.5000 16.6244 1.0898 -3 1.2457 14.6042 0.7264 diff --git a/examples/reax/Fluorographene/in.FC b/examples/reax/Fluorographene/in.FC index 44a6e95268..3bef79b25d 100644 --- a/examples/reax/Fluorographene/in.FC +++ b/examples/reax/Fluorographene/in.FC @@ -1,5 +1,6 @@ # REAX potential for Nitroamines system # ..... + dimension 3 boundary p p p units real @@ -27,6 +28,7 @@ thermo_style custom step temp epair etotal press thermo 5000 timestep 0.2 -dump 5 all xyz 5000 dumpnvt.xyz -dump 6 all custom 5000 dumpidtype.dat id type x y z +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + run 1000000 diff --git a/examples/reax/RDX/in.RDX b/examples/reax/RDX/in.RDX index d8f5e58665..67d6145787 100644 --- a/examples/reax/RDX/in.RDX +++ b/examples/reax/RDX/in.RDX @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.rdx +#dump 1 all atom 30 dump.reax.rdx run 3000 diff --git a/examples/reax/V_O_H/README b/examples/reax/V_O_H/README deleted file mode 100644 index 8bde01db80..0000000000 --- a/examples/reax/V_O_H/README +++ /dev/null @@ -1,21 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -V/O - The follow information is reproduced from: - - "Chenoweth, K.; van Duin A.C.T.; Persson, P.; - Cheng M.J.; Oxgaard, J.; Goddard W.A. - J. Phys. Chem. C, 2008, 112, 14645-14654." - - - The ReaxFF force field parameters have been fit - to a large quantum mechanics (QM) training set containing over 700 - structures and energetics related to bond dissociations, angle - and dihedral distortions, and reactions between hydrocarbons - and vanadium oxide clusters. In addition, the training set - contains charge distributions for small vanadium oxide clusters - and the stabilities of condensed-phase systems - including V2O5, VO2, and V2O3 in addition to metallic V (V0). - diff --git a/examples/reax/V_O_H/data.VOH b/examples/reax/V_O_H/data.VOH deleted file mode 100644 index c093705adc..0000000000 --- a/examples/reax/V_O_H/data.VOH +++ /dev/null @@ -1,118 +0,0 @@ -# VOH example - -100 atoms -4 atom types - -0 25.000 xlo xhi -0 25.000 ylo yhi -0 25.000 zlo zhi - -Masses - -1 1.0080 -2 12.0107 -3 15.9994 -4 50.9415 - -Atoms - - 1 2 0.0 12.35333 12.56112 11.08925 - 2 4 0.0 12.32916 12.62071 13.13099 - 3 3 0.0 14.09425 12.56218 13.76130 - 4 3 0.0 11.42814 11.10330 13.76732 - 5 3 0.0 11.63260 13.89286 13.64097 - 6 1 0.0 10.61647 11.29221 14.30535 - 7 1 0.0 14.38026 13.34626 14.29055 - 8 1 0.0 11.32479 12.58820 10.70253 - 9 1 0.0 12.90918 13.42567 10.69612 - 10 1 0.0 12.84043 11.63643 10.74688 - 11 2 0.0 0.93670 23.74637 24.45218 - 12 4 0.0 2.18151 24.36876 0.94725 - 13 3 0.0 3.93452 24.44779 0.28384 - 14 3 0.0 2.13668 23.10529 2.33362 - 15 3 0.0 1.76108 0.74666 1.48323 - 16 1 0.0 1.82070 23.45305 3.20745 - 17 1 0.0 4.35555 0.34186 0.31083 - 18 1 0.0 24.90472 23.68735 24.82586 - 19 1 0.0 0.97611 24.45631 23.61244 - 20 1 0.0 1.24583 22.75250 24.09589 - 21 2 0.0 2.25730 12.18969 18.74792 - 22 4 0.0 0.67140 13.31162 19.37385 - 23 3 0.0 0.71106 13.43250 21.24545 - 24 3 0.0 24.08603 12.44025 18.87949 - 25 3 0.0 0.70486 14.71920 18.75808 - 26 1 0.0 23.49516 12.95430 18.26686 - 27 1 0.0 0.79723 14.34808 21.60818 - 28 1 0.0 2.24383 12.10285 17.65239 - 29 1 0.0 3.19860 12.66607 19.06030 - 30 1 0.0 2.20214 11.18299 19.18774 - 31 2 0.0 9.32237 8.16220 23.74501 - 32 4 0.0 9.41775 7.26178 21.91463 - 33 3 0.0 8.54752 8.34565 20.65588 - 34 3 0.0 8.50942 5.62151 22.00137 - 35 3 0.0 10.87539 7.02683 21.48455 - 36 1 0.0 9.06507 4.82324 21.80615 - 37 1 0.0 9.11458 8.67119 19.91477 - 38 1 0.0 9.82196 7.53487 24.49616 - 39 1 0.0 9.81855 9.14254 23.70532 - 40 1 0.0 8.27176 8.30387 24.03831 - 41 2 0.0 9.10113 13.98748 23.44281 - 42 4 0.0 8.84954 12.89163 21.73780 - 43 3 0.0 10.01387 13.54293 20.42005 - 44 3 0.0 7.08992 13.11522 21.12954 - 45 3 0.0 9.12937 11.39982 21.99065 - 46 1 0.0 6.55309 12.28287 21.08224 - 47 1 0.0 10.67858 12.89258 20.08249 - 48 1 0.0 8.42108 13.62252 24.22498 - 49 1 0.0 10.13926 13.89766 23.79639 - 50 1 0.0 8.88118 15.04646 23.24289 - 51 2 0.0 17.73225 3.40708 8.28945 - 52 4 0.0 18.49877 5.29835 8.37599 - 53 3 0.0 19.48472 5.62627 6.81505 - 54 3 0.0 19.66498 5.40961 9.84118 - 55 3 0.0 17.38120 6.34466 8.51889 - 56 1 0.0 19.41208 6.07779 10.52927 - 57 1 0.0 19.15960 6.37609 6.25924 - 58 1 0.0 17.15579 3.19557 9.20103 - 59 1 0.0 17.07197 3.31049 7.41454 - 60 1 0.0 18.54903 2.67524 8.20436 - 61 2 0.0 5.18346 20.97409 24.28840 - 62 4 0.0 7.06396 20.17968 24.34847 - 63 3 0.0 7.63220 19.82889 22.59578 - 64 3 0.0 7.00272 18.55243 0.28036 - 65 3 0.0 8.05085 21.13715 0.03620 - 66 1 0.0 7.56109 18.51690 1.09952 - 67 1 0.0 8.44257 20.31624 22.30833 - 68 1 0.0 4.83239 21.17976 0.30904 - 69 1 0.0 5.19182 21.91237 23.71419 - 70 1 0.0 4.49282 20.26573 23.80772 - 71 2 0.0 21.82701 12.79861 20.63056 - 72 4 0.0 21.27646 11.09990 19.63611 - 73 3 0.0 19.52930 10.64327 20.13923 - 74 3 0.0 22.41924 9.70346 20.14638 - 75 3 0.0 21.34556 11.30206 18.11274 - 76 1 0.0 22.94464 9.30084 19.40876 - 77 1 0.0 18.86743 10.62817 19.40629 - 78 1 0.0 22.85378 13.07853 20.35349 - 79 1 0.0 21.14666 13.62206 20.37063 - 80 1 0.0 21.78702 12.62668 21.71522 - 81 2 0.0 4.84801 10.63893 5.85720 - 82 4 0.0 2.99668 11.06158 5.10490 - 83 3 0.0 3.09505 11.09458 3.23258 - 84 3 0.0 2.48053 12.76555 5.69567 - 85 3 0.0 1.96195 10.01780 5.55634 - 86 1 0.0 1.65323 12.78746 6.24245 - 87 1 0.0 2.52753 10.43264 2.76734 - 88 1 0.0 4.80984 10.62196 6.95551 - 89 1 0.0 5.18492 9.65688 5.49273 - 90 1 0.0 5.56737 11.40648 5.53568 - 91 2 0.0 13.58126 9.47098 19.40329 - 92 4 0.0 14.17691 10.17243 21.22692 - 93 3 0.0 14.44428 12.02521 21.10583 - 94 3 0.0 15.81206 9.37183 21.67632 - 95 3 0.0 13.12907 9.86545 22.30960 - 96 1 0.0 15.80034 8.83149 22.50703 - 97 1 0.0 13.87232 12.57457 21.69672 - 98 1 0.0 13.42563 8.38456 19.45392 - 99 1 0.0 12.63978 9.95672 19.10431 - 100 1 0.0 14.35123 9.68789 18.64825 diff --git a/examples/reax/V_O_H/ffield.reax.V_O_C_H b/examples/reax/V_O_H/ffield.reax.V_O_C_H deleted file mode 100644 index 75f2aa6687..0000000000 --- a/examples/reax/V_O_H/ffield.reax.V_O_C_H +++ /dev/null @@ -1,166 +0,0 @@ -Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.5105 !Triple bond stabilisation parameter - 6.6630 !Triple bond stabilisation parameter - 0.0000 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.1292 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3989 !Double bond/angle parameter: overcoord - 3.9954 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.7796 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.9487 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1645 !Conjugation - 1.5591 !vdWaals shielding - 0.1000 !Cutoff for bond order (*100) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !Overcoordination parameter - 1.8512 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 2.6962 !Valency angle conjugation parameter - 5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# - alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. - cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. - ov/un;val1;n.u.;val3,vval4 - C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 - 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 - 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 - -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 - 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 - -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000 - -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 - 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 - 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 - -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000 - 12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000 - -1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000 - -3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 - 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 - 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 - 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 - 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 - 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 - 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 - 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 - 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 - 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 - 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 - 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 - 4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020 - 0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000 - 3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355 - 0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000 - 2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751 - -0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000 - 1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315 - 0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 - 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 - 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 - 1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000 - 2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000 - 3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000 -35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 - 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 - 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 - 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 - 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 - 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 - 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 - 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 - 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 - 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 - 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 - 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 - 1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000 - 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 - 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 - 3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010 - 4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634 - 3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000 - 1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010 - 2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809 - 3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035 - 1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000 - 2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000 - 3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696 - 1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000 - 2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000 - 3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456 - 1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000 - 1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000 - 1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937 - 2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000 - 2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953 - 33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 - 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 - 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 - 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 - 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 - 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 - 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 - 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 - 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 - 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 - 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 - 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 - 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 - 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 - 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 - 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 - 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 - 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 - 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 - 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 - 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 - 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 - 2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000 - 1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000 - 1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000 - 2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000 - 4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000 - 3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000 - 4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1082 -2.5000 3.0000 23.0000 diff --git a/examples/reax/V_O_H/in.VOH b/examples/reax/V_O_H/in.VOH deleted file mode 100644 index 42fe337647..0000000000 --- a/examples/reax/V_O_H/in.VOH +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H H C O V - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.voh - -run 3000 diff --git a/examples/reax/V_O_H/lmp_control b/examples/reax/V_O_H/lmp_control deleted file mode 100644 index 735540053f..0000000000 --- a/examples/reax/V_O_H/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name VOH_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title VOH ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 b/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 deleted file mode 100644 index 4c515ef1ef..0000000000 --- a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.voh - -run 3000 -Memory usage per processor = 3.16753 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.814 0 -10246.814 42.527005 - 3000 519.62589 -10195.211 0 -10041.869 -789.30523 -Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms - -Pair time (%) = 28.9498 (91.4959) -Neigh time (%) = 0.111138 (0.351253) -Comm time (%) = 0.0515051 (0.162782) -Outpt time (%) = 0.0176251 (0.0557042) -Other time (%) = 2.51046 (7.93434) - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 602 ave 602 max 602 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3385 ave 3385 max 3385 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3385 -Ave neighs/atom = 33.85 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 b/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 deleted file mode 100644 index 29f8dbe002..0000000000 --- a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.voh - -run 3000 -Memory usage per processor = 3.12726 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.814 0 -10246.814 42.527008 - 3000 507.60452 -10189.859 0 -10040.064 -433.64486 -Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms - -Pair time (%) = 21.3274 (60.4741) -Neigh time (%) = 0.0317798 (0.090112) -Comm time (%) = 1.31544 (3.72995) -Outpt time (%) = 0.018347 (0.0520231) -Other time (%) = 12.574 (35.6538) - -Nlocal: 25 ave 38 max 11 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 371.25 ave 453 max 285 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1087 ave 1787 max 421 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 4348 -Ave neighs/atom = 43.48 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/V_O_H/param.qeq b/examples/reax/V_O_H/param.qeq deleted file mode 100644 index cad819b912..0000000000 --- a/examples/reax/V_O_H/param.qeq +++ /dev/null @@ -1,4 +0,0 @@ -1 5.3200 14.8732 1.0206 -2 5.8678 14.0000 0.9000 -3 8.5000 17.9978 1.0503 -4 2.1056 10.9950 0.5518 diff --git a/examples/reax/Zn_O_H/README b/examples/reax/Zn_O_H/README deleted file mode 100644 index e719a4dd92..0000000000 --- a/examples/reax/Zn_O_H/README +++ /dev/null @@ -1,28 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Zn/O/H: - - The follow information is reproduced from: - - "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. - Surface Science 2008, 602, 1020-1031." - - "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; - Goddard, W. A.; Hermansson, K. Surface Science - 2010, 604, 9-10, 741-752." - - - Based on QM calculations for Zn(s), ZnO(s), - and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], - ReaxFF parameters were generated for Zn-O and - Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, - O-Zn-Zn and Zn-O-H valence angle energies. - - - QM calculations were performed for the four - crystal polymorphs of the wurtzite, zincblende, - rocksalt and caesium chloride structures - (the structures are also referred to as h-ZnS, - c-ZnS, NaCl and CsCl, respectively). - diff --git a/examples/reax/Zn_O_H/data.ZnOH2 b/examples/reax/Zn_O_H/data.ZnOH2 deleted file mode 100644 index af14cfb5b4..0000000000 --- a/examples/reax/Zn_O_H/data.ZnOH2 +++ /dev/null @@ -1,122 +0,0 @@ -# ZnOH2 example - -105 atoms -3 atom types - -0 25.000 xlo xhi -0 25.000 ylo yhi -0 25.000 zlo zhi - -Masses - -1 1.0080 -2 15.9990 -3 65.3900 - -Atoms - - 1 3 0.0 12.11798 12.78280 12.46474 - 2 2 0.0 12.30416 12.56916 14.37979 - 3 2 0.0 12.12265 12.63171 10.53701 - 4 1 0.0 12.91874 13.12536 14.81289 - 5 1 0.0 12.65934 11.96727 10.15577 - 6 3 0.0 1.58040 24.31298 0.61068 - 7 2 0.0 2.91627 24.72949 1.95019 - 8 2 0.0 0.48945 23.71942 24.12667 - 9 1 0.0 3.61429 0.29759 1.69671 - 10 1 0.0 0.67172 22.87315 23.77336 - 11 3 0.0 1.38189 13.21679 18.93974 - 12 2 0.0 24.75026 14.03116 19.59558 - 13 2 0.0 2.72553 11.96082 18.36057 - 14 1 0.0 24.80232 14.58872 20.34549 - 15 1 0.0 2.72772 11.12684 18.78223 - 16 3 0.0 10.28220 7.25838 22.67157 - 17 2 0.0 9.71575 6.56657 20.82008 - 18 2 0.0 9.54424 8.41704 24.03481 - 19 1 0.0 9.49644 7.16185 20.12191 - 20 1 0.0 8.69705 8.28870 24.40622 - 21 3 0.0 8.77480 12.96987 22.47649 - 22 2 0.0 8.66515 12.00764 20.79751 - 23 2 0.0 9.22897 14.11643 23.96904 - 24 1 0.0 9.35719 12.11042 20.17651 - 25 1 0.0 8.94019 15.00536 23.93842 - 26 3 0.0 14.01728 9.20480 11.81342 - 27 2 0.0 15.54778 10.36845 11.59125 - 28 2 0.0 12.30605 8.39415 12.20116 - 29 1 0.0 16.34372 10.11892 12.01518 - 30 1 0.0 11.75428 8.82781 12.82011 - 31 3 0.0 3.31959 14.28210 24.72110 - 32 2 0.0 2.70076 15.80638 23.69735 - 33 2 0.0 3.57881 12.68952 0.78967 - 34 1 0.0 2.87681 16.65260 24.05533 - 35 1 0.0 2.95652 12.53609 1.47088 - 36 3 0.0 18.02652 4.79906 8.51043 - 37 2 0.0 18.94853 6.50297 8.53165 - 38 2 0.0 17.36977 2.99183 8.29669 - 39 1 0.0 19.03997 6.96466 7.72300 - 40 1 0.0 17.99667 2.29846 8.31262 - 41 3 0.0 6.52020 20.57673 24.60168 - 42 2 0.0 8.21127 19.64145 24.44360 - 43 2 0.0 4.74514 21.32679 24.40734 - 44 1 0.0 8.80366 19.92974 23.77942 - 45 1 0.0 4.09966 20.76648 24.02713 - 46 3 0.0 21.56715 11.68831 19.78805 - 47 2 0.0 21.06032 10.04683 18.89933 - 48 2 0.0 21.59033 13.26327 20.91213 - 49 1 0.0 20.14609 9.92081 18.74583 - 50 1 0.0 22.11031 13.23728 21.68877 - 51 3 0.0 3.46476 10.81470 5.54977 - 52 2 0.0 1.81531 11.35666 4.68960 - 53 2 0.0 5.26606 10.43021 6.14328 - 54 1 0.0 1.58282 10.91371 3.89945 - 55 1 0.0 5.91838 11.07051 5.94665 - 56 3 0.0 11.47463 5.52361 20.53283 - 57 2 0.0 12.03967 6.22280 22.37265 - 58 2 0.0 11.86155 4.50111 18.90066 - 59 1 0.0 12.85331 6.71281 22.45500 - 60 1 0.0 12.46688 3.79830 18.92313 - 61 3 0.0 13.84325 9.73776 20.81219 - 62 2 0.0 14.64076 10.58418 22.35938 - 63 2 0.0 13.28566 9.07063 19.08653 - 64 1 0.0 14.24006 11.36576 22.68132 - 65 1 0.0 13.82499 9.29075 18.35388 - 66 3 0.0 3.56971 19.75123 16.14741 - 67 2 0.0 2.61000 18.27004 16.94796 - 68 2 0.0 4.24529 21.22096 15.08479 - 69 1 0.0 2.45624 17.51671 16.41547 - 70 1 0.0 3.64162 21.89789 14.85702 - 71 3 0.0 12.89964 21.66576 13.71630 - 72 2 0.0 13.40113 22.26753 15.48824 - 73 2 0.0 12.08396 20.91476 12.13021 - 74 1 0.0 13.39875 21.63410 16.17637 - 75 1 0.0 11.19771 21.15305 11.95014 - 76 3 0.0 24.61573 7.23215 13.93967 - 77 2 0.0 22.71382 6.90606 14.01512 - 78 2 0.0 1.48982 7.78336 13.53204 - 79 1 0.0 22.29828 6.44977 13.31505 - 80 1 0.0 1.65344 8.71176 13.33278 - 81 3 0.0 17.88434 8.12367 3.54514 - 82 2 0.0 19.27721 9.14063 4.42293 - 83 2 0.0 16.79998 6.83289 2.59685 - 84 1 0.0 19.51530 9.96222 4.04489 - 85 1 0.0 17.23105 6.25138 2.00467 - 86 3 0.0 9.87871 1.60680 24.83330 - 87 2 0.0 9.85901 1.39615 22.90756 - 88 2 0.0 9.46800 1.80406 1.71444 - 89 1 0.0 9.43925 2.06388 22.40490 - 90 1 0.0 8.80208 1.25329 2.07177 - 91 3 0.0 0.78894 6.68436 23.75692 - 92 2 0.0 1.91858 5.41167 24.68689 - 93 2 0.0 24.59213 7.68039 22.60451 - 94 1 0.0 2.54601 4.94359 24.17511 - 95 1 0.0 23.78283 7.26758 22.38117 - 96 3 0.0 3.18381 6.68568 13.82109 - 97 2 0.0 2.57422 5.10796 14.84012 - 98 2 0.0 4.95907 7.17379 13.16284 - 99 1 0.0 2.10641 5.31182 15.62965 - 100 1 0.0 5.47671 6.53998 12.70878 - 101 3 0.0 8.53378 12.86625 3.93332 - 102 2 0.0 10.16990 12.00286 4.50825 - 103 2 0.0 6.71801 13.53392 3.83669 - 104 1 0.0 10.20734 11.07072 4.44278 - 105 1 0.0 6.37259 13.93509 4.60760 diff --git a/examples/reax/Zn_O_H/ffield.reax.ZnOH b/examples/reax/Zn_O_H/ffield.reax.ZnOH deleted file mode 100644 index 988dd39375..0000000000 --- a/examples/reax/Zn_O_H/ffield.reax.ZnOH +++ /dev/null @@ -1,97 +0,0 @@ -Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3989 !Double bond/angle parameter: overcoord - 3.9954 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.7796 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.9487 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1645 !Conjugation - 1.5591 !vdWaals shielding - 0.1000 !Cutoff for bond order (*100) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !Overcoordination parameter - 1.8512 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 2.6962 !Valency angle conjugation parameter - 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# - alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. - cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. - ov/un;val1;n.u.;val3,vval4 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000 - 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000 - -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000 - -3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000 - 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000 - 2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375 - 1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000 - 3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129 - 0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000 - 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000 - 1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000 -11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770 - 2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162 - 3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000 - 2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708 - 2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000 - 3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 - 1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 - 2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/Zn_O_H/in.ZnOH2 b/examples/reax/Zn_O_H/in.ZnOH2 deleted file mode 100644 index ed2c4d2f36..0000000000 --- a/examples/reax/Zn_O_H/in.ZnOH2 +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH H O Zn - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.znoh - -run 3000 diff --git a/examples/reax/Zn_O_H/lmp_control b/examples/reax/Zn_O_H/lmp_control deleted file mode 100644 index 0fb44fe862..0000000000 --- a/examples/reax/Zn_O_H/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name ZnOH2_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title ZnOH2 ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 b/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 deleted file mode 100644 index 81ecd5686e..0000000000 --- a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH 1 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.znoh - -run 3000 -Memory usage per processor = 3.1717 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 546.29009 -7937.7702 0 -7768.418 -754.7834 -Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 19.4307 (89.9965) -Neigh time (%) = 0.120478 (0.558014) -Comm time (%) = 0.0459824 (0.212974) -Outpt time (%) = 0.0180607 (0.0836508) -Other time (%) = 1.9753 (9.14891) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 649 ave 649 max 649 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3959 ave 3959 max 3959 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3959 -Ave neighs/atom = 37.7048 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 b/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 deleted file mode 100644 index d9cf3c8352..0000000000 --- a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH 1 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.znoh - -run 3000 -Memory usage per processor = 3.12752 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 548.4473 -7938.3751 0 -7768.3542 -811.9332 -Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 14.946 (60.855) -Neigh time (%) = 0.0340881 (0.138795) -Comm time (%) = 1.40431 (5.71784) -Outpt time (%) = 0.0192205 (0.0782589) -Other time (%) = 8.15644 (33.2101) - -Nlocal: 26.25 ave 45 max 15 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 399 ave 509 max 295 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 1146.25 ave 2055 max 700 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 4585 -Ave neighs/atom = 43.6667 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/Zn_O_H/param.qeq b/examples/reax/Zn_O_H/param.qeq deleted file mode 100644 index 9cf8035184..0000000000 --- a/examples/reax/Zn_O_H/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -1 3.7248 19.2186 0.8203 -2 8.5000 16.6244 1.0898 -3 2.0219 11.5830 0.4828 From 8e8151fe350e8f5221821632e0ac3ab76724afb1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 21:58:50 +0000 Subject: [PATCH 08/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11355 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/AuO/README | 18 + examples/reax/AuO/data.AuO | 976 ++++++++++++++++++ examples/reax/AuO/ffield.reax.AuO | 105 ++ examples/reax/AuO/in.AuO | 23 + examples/reax/AuO/lmp_control | 17 + .../reax/AuO/log.reaxc.auo.18Feb11.linux.1 | 50 + .../reax/AuO/log.reaxc.auo.18Feb11.linux.4 | 50 + examples/reax/AuO/param.qeq | 2 + examples/reax/FeOH3/README | 29 + examples/reax/FeOH3/data.FeOH3 | 122 +++ examples/reax/FeOH3/ffield.reax.Fe_O_C_H | 160 +++ examples/reax/FeOH3/in.FeOH3 | 23 + examples/reax/FeOH3/lmp_control | 17 + .../reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 | 50 + .../reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 | 50 + examples/reax/FeOH3/param.qeq | 3 + examples/reax/VOH/README | 21 + examples/reax/VOH/data.VOH | 118 +++ examples/reax/VOH/ffield.reax.V_O_C_H | 166 +++ examples/reax/VOH/in.VOH | 23 + examples/reax/VOH/lmp_control | 17 + .../reax/VOH/log.reaxc.voh.18Feb11.linux.1 | 50 + .../reax/VOH/log.reaxc.voh.18Feb11.linux.4 | 50 + examples/reax/VOH/param.qeq | 4 + examples/reax/ZnOH2/README | 28 + examples/reax/ZnOH2/data.ZnOH2 | 122 +++ examples/reax/ZnOH2/ffield.reax.ZnOH | 97 ++ examples/reax/ZnOH2/in.ZnOH2 | 23 + examples/reax/ZnOH2/lmp_control | 17 + .../reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 | 50 + .../reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 | 50 + examples/reax/ZnOH2/param.qeq | 3 + 32 files changed, 2534 insertions(+) create mode 100644 examples/reax/AuO/README create mode 100644 examples/reax/AuO/data.AuO create mode 100644 examples/reax/AuO/ffield.reax.AuO create mode 100644 examples/reax/AuO/in.AuO create mode 100644 examples/reax/AuO/lmp_control create mode 100644 examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 create mode 100644 examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 create mode 100644 examples/reax/AuO/param.qeq create mode 100644 examples/reax/FeOH3/README create mode 100644 examples/reax/FeOH3/data.FeOH3 create mode 100644 examples/reax/FeOH3/ffield.reax.Fe_O_C_H create mode 100644 examples/reax/FeOH3/in.FeOH3 create mode 100644 examples/reax/FeOH3/lmp_control create mode 100644 examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 create mode 100644 examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 create mode 100644 examples/reax/FeOH3/param.qeq create mode 100644 examples/reax/VOH/README create mode 100644 examples/reax/VOH/data.VOH create mode 100644 examples/reax/VOH/ffield.reax.V_O_C_H create mode 100644 examples/reax/VOH/in.VOH create mode 100644 examples/reax/VOH/lmp_control create mode 100644 examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 create mode 100644 examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 create mode 100644 examples/reax/VOH/param.qeq create mode 100644 examples/reax/ZnOH2/README create mode 100644 examples/reax/ZnOH2/data.ZnOH2 create mode 100644 examples/reax/ZnOH2/ffield.reax.ZnOH create mode 100644 examples/reax/ZnOH2/in.ZnOH2 create mode 100644 examples/reax/ZnOH2/lmp_control create mode 100644 examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 create mode 100644 examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 create mode 100644 examples/reax/ZnOH2/param.qeq diff --git a/examples/reax/AuO/README b/examples/reax/AuO/README new file mode 100644 index 0000000000..dba60b73f7 --- /dev/null +++ b/examples/reax/AuO/README @@ -0,0 +1,18 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Au/O + + The follow information is reproduced from + "Keith, J. A.; Fantauzzi, D.; Jacob, T.; + van Duin, A. C. T. Phys Rev B 2010, 81, 235404" + + - The force field optimization involved parameterization + of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. + For these phases the ReaxFF force field gives good + agreement for the binding energy, volume of minimum + energy, and curvature of the binding well around the + minimum compared to the QM calculations used + for parameterization. diff --git a/examples/reax/AuO/data.AuO b/examples/reax/AuO/data.AuO new file mode 100644 index 0000000000..0a8127df0d --- /dev/null +++ b/examples/reax/AuO/data.AuO @@ -0,0 +1,976 @@ +# AuO example + +960 atoms +2 atom types + +0 26.15618 xlo xhi +0 21.54252 ylo yhi +0 24.00246 zlo zhi + +Masses + +1 15.9994 +2 196.9665 + +Atoms + + 1 2 0.0 0.77942 3.90147 0.45327 + 2 2 0.0 0.77942 3.90147 4.45368 + 3 2 0.0 0.77942 3.90147 8.45409 + 4 2 0.0 0.77942 3.90147 12.45450 + 5 2 0.0 0.77942 3.90147 16.45491 + 6 2 0.0 0.77942 3.90147 20.45532 + 7 2 0.0 0.77942 14.67273 0.45327 + 8 2 0.0 0.77942 14.67273 4.45368 + 9 2 0.0 0.77942 14.67273 8.45409 + 10 2 0.0 0.77942 14.67273 12.45450 + 11 2 0.0 0.77942 14.67273 16.45491 + 12 2 0.0 0.77942 14.67273 20.45532 + 13 2 0.0 13.85751 3.90147 0.45327 + 14 2 0.0 13.85751 3.90147 4.45368 + 15 2 0.0 13.85751 3.90147 8.45409 + 16 2 0.0 13.85751 3.90147 12.45450 + 17 2 0.0 13.85751 3.90147 16.45491 + 18 2 0.0 13.85751 3.90147 20.45532 + 19 2 0.0 13.85751 14.67273 0.45327 + 20 2 0.0 13.85751 14.67273 4.45368 + 21 2 0.0 13.85751 14.67273 8.45409 + 22 2 0.0 13.85751 14.67273 12.45450 + 23 2 0.0 13.85751 14.67273 16.45491 + 24 2 0.0 13.85751 14.67273 20.45532 + 25 2 0.0 5.87820 1.58345 0.45499 + 26 2 0.0 5.87820 1.58345 4.45540 + 27 2 0.0 5.87820 1.58345 8.45581 + 28 2 0.0 5.87820 1.58345 12.45622 + 29 2 0.0 5.87820 1.58345 16.45663 + 30 2 0.0 5.87820 1.58345 20.45704 + 31 2 0.0 5.87820 12.35471 0.45499 + 32 2 0.0 5.87820 12.35471 4.45540 + 33 2 0.0 5.87820 12.35471 8.45581 + 34 2 0.0 5.87820 12.35471 12.45622 + 35 2 0.0 5.87820 12.35471 16.45663 + 36 2 0.0 5.87820 12.35471 20.45704 + 37 2 0.0 18.95629 1.58345 0.45499 + 38 2 0.0 18.95629 1.58345 4.45540 + 39 2 0.0 18.95629 1.58345 8.45581 + 40 2 0.0 18.95629 1.58345 12.45622 + 41 2 0.0 18.95629 1.58345 16.45663 + 42 2 0.0 18.95629 1.58345 20.45704 + 43 2 0.0 18.95629 12.35471 0.45499 + 44 2 0.0 18.95629 12.35471 4.45540 + 45 2 0.0 18.95629 12.35471 8.45581 + 46 2 0.0 18.95629 12.35471 12.45622 + 47 2 0.0 18.95629 12.35471 16.45663 + 48 2 0.0 18.95629 12.35471 20.45704 + 49 2 0.0 7.31156 9.28890 0.45901 + 50 2 0.0 7.31156 9.28890 4.45942 + 51 2 0.0 7.31156 9.28890 8.45983 + 52 2 0.0 7.31156 9.28890 12.46024 + 53 2 0.0 7.31156 9.28890 16.46065 + 54 2 0.0 7.31156 9.28890 20.46106 + 55 2 0.0 7.31156 20.06016 0.45901 + 56 2 0.0 7.31156 20.06016 4.45942 + 57 2 0.0 7.31156 20.06016 8.45983 + 58 2 0.0 7.31156 20.06016 12.46024 + 59 2 0.0 7.31156 20.06016 16.46065 + 60 2 0.0 7.31156 20.06016 20.46106 + 61 2 0.0 20.38965 9.28890 0.45901 + 62 2 0.0 20.38965 9.28890 4.45942 + 63 2 0.0 20.38965 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+ 858 1 0.0 18.74459 8.53894 21.27314 + 859 1 0.0 18.74459 19.31020 1.27109 + 860 1 0.0 18.74459 19.31020 5.27150 + 861 1 0.0 18.74459 19.31020 9.27191 + 862 1 0.0 18.74459 19.31020 13.27232 + 863 1 0.0 18.74459 19.31020 17.27273 + 864 1 0.0 18.74459 19.31020 21.27314 + 865 1 0.0 7.52237 2.33510 1.26902 + 866 1 0.0 7.52237 2.33510 5.26943 + 867 1 0.0 7.52237 2.33510 9.26984 + 868 1 0.0 7.52237 2.33510 13.27025 + 869 1 0.0 7.52237 2.33510 17.27066 + 870 1 0.0 7.52237 2.33510 21.27107 + 871 1 0.0 7.52237 13.10636 1.26902 + 872 1 0.0 7.52237 13.10636 5.26943 + 873 1 0.0 7.52237 13.10636 9.26984 + 874 1 0.0 7.52237 13.10636 13.27025 + 875 1 0.0 7.52237 13.10636 17.27066 + 876 1 0.0 7.52237 13.10636 21.27107 + 877 1 0.0 20.60046 2.33510 1.26902 + 878 1 0.0 20.60046 2.33510 5.26943 + 879 1 0.0 20.60046 2.33510 9.26984 + 880 1 0.0 20.60046 2.33510 13.27025 + 881 1 0.0 20.60046 2.33510 17.27066 + 882 1 0.0 20.60046 2.33510 21.27107 + 883 1 0.0 20.60046 13.10636 1.26902 + 884 1 0.0 20.60046 13.10636 5.26943 + 885 1 0.0 20.60046 13.10636 9.26984 + 886 1 0.0 20.60046 13.10636 13.27025 + 887 1 0.0 20.60046 13.10636 17.27066 + 888 1 0.0 20.60046 13.10636 21.27107 + 889 1 0.0 12.21004 3.15098 1.26262 + 890 1 0.0 12.21004 3.15098 5.26303 + 891 1 0.0 12.21004 3.15098 9.26344 + 892 1 0.0 12.21004 3.15098 13.26385 + 893 1 0.0 12.21004 3.15098 17.26426 + 894 1 0.0 12.21004 3.15098 21.26467 + 895 1 0.0 12.21004 13.92224 1.26262 + 896 1 0.0 12.21004 13.92224 5.26303 + 897 1 0.0 12.21004 13.92224 9.26344 + 898 1 0.0 12.21004 13.92224 13.26385 + 899 1 0.0 12.21004 13.92224 17.26426 + 900 1 0.0 12.21004 13.92224 21.26467 + 901 1 0.0 25.28813 3.15098 1.26262 + 902 1 0.0 25.28813 3.15098 5.26303 + 903 1 0.0 25.28813 3.15098 9.26344 + 904 1 0.0 25.28813 3.15098 13.26385 + 905 1 0.0 25.28813 3.15098 17.26426 + 906 1 0.0 25.28813 3.15098 21.26467 + 907 1 0.0 25.28813 13.92224 1.26262 + 908 1 0.0 25.28813 13.92224 5.26303 + 909 1 0.0 25.28813 13.92224 9.26344 + 910 1 0.0 25.28813 13.92224 13.26385 + 911 1 0.0 25.28813 13.92224 17.26426 + 912 1 0.0 25.28813 13.92224 21.26467 + 913 1 0.0 3.36604 2.72942 0.20120 + 914 1 0.0 3.36604 2.72942 4.20161 + 915 1 0.0 3.36604 2.72942 8.20202 + 916 1 0.0 3.36604 2.72942 12.20243 + 917 1 0.0 3.36604 2.72942 16.20284 + 918 1 0.0 3.36604 2.72942 20.20325 + 919 1 0.0 3.36604 13.50068 0.20120 + 920 1 0.0 3.36604 13.50068 4.20161 + 921 1 0.0 3.36604 13.50068 8.20202 + 922 1 0.0 3.36604 13.50068 12.20243 + 923 1 0.0 3.36604 13.50068 16.20284 + 924 1 0.0 3.36604 13.50068 20.20325 + 925 1 0.0 16.44413 2.72942 0.20120 + 926 1 0.0 16.44413 2.72942 4.20161 + 927 1 0.0 16.44413 2.72942 8.20202 + 928 1 0.0 16.44413 2.72942 12.20243 + 929 1 0.0 16.44413 2.72942 16.20284 + 930 1 0.0 16.44413 2.72942 20.20325 + 931 1 0.0 16.44413 13.50068 0.20120 + 932 1 0.0 16.44413 13.50068 4.20161 + 933 1 0.0 16.44413 13.50068 8.20202 + 934 1 0.0 16.44413 13.50068 12.20243 + 935 1 0.0 16.44413 13.50068 16.20284 + 936 1 0.0 16.44413 13.50068 20.20325 + 937 1 0.0 9.85430 8.13633 0.20338 + 938 1 0.0 9.85430 8.13633 4.20379 + 939 1 0.0 9.85430 8.13633 8.20420 + 940 1 0.0 9.85430 8.13633 12.20461 + 941 1 0.0 9.85430 8.13633 16.20502 + 942 1 0.0 9.85430 8.13633 20.20543 + 943 1 0.0 9.85430 18.90759 0.20338 + 944 1 0.0 9.85430 18.90759 4.20379 + 945 1 0.0 9.85430 18.90759 8.20420 + 946 1 0.0 9.85430 18.90759 12.20461 + 947 1 0.0 9.85430 18.90759 16.20502 + 948 1 0.0 9.85430 18.90759 20.20543 + 949 1 0.0 22.93239 8.13633 0.20338 + 950 1 0.0 22.93239 8.13633 4.20379 + 951 1 0.0 22.93239 8.13633 8.20420 + 952 1 0.0 22.93239 8.13633 12.20461 + 953 1 0.0 22.93239 8.13633 16.20502 + 954 1 0.0 22.93239 8.13633 20.20543 + 955 1 0.0 22.93239 18.90759 0.20338 + 956 1 0.0 22.93239 18.90759 4.20379 + 957 1 0.0 22.93239 18.90759 8.20420 + 958 1 0.0 22.93239 18.90759 12.20461 + 959 1 0.0 22.93239 18.90759 16.20502 + 960 1 0.0 22.93239 18.90759 20.20543 diff --git a/examples/reax/AuO/ffield.reax.AuO b/examples/reax/AuO/ffield.reax.AuO new file mode 100644 index 0000000000..e258b733b6 --- /dev/null +++ b/examples/reax/AuO/ffield.reax.AuO @@ -0,0 +1,105 @@ +Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -60.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000 + 12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000 + -1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000 + -24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273 + 8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000 + 2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884 + 0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000 + 3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663 + 0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000 + 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000 + 2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000 + 17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) + 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500 + 1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500 + 2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506 + 2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917 + 3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000 + 2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220 + 9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 + 1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 + 2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000 + 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000 + 0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000 + 1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 + 3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/AuO/in.AuO b/examples/reax/AuO/in.AuO new file mode 100644 index 0000000000..90ae812f7d --- /dev/null +++ b/examples/reax/AuO/in.AuO @@ -0,0 +1,23 @@ +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO O Au + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.auo + +run 100 diff --git a/examples/reax/AuO/lmp_control b/examples/reax/AuO/lmp_control new file mode 100644 index 0000000000..d24ae0a055 --- /dev/null +++ b/examples/reax/AuO/lmp_control @@ -0,0 +1,17 @@ +simulation_name AuO_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title AuO ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 new file mode 100644 index 0000000000..ebc1f9f85d --- /dev/null +++ b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) + 1 by 1 by 1 processor grid + 960 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO 2 3 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.auo + +run 100 +Memory usage per processor = 9.86232 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -72201.565 0 -72201.565 -129.89248 + 100 68.887452 -72075.82 0 -71878.898 22598.806 +Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms + +Pair time (%) = 41.9124 (87.4412) +Neigh time (%) = 0.252858 (0.527534) +Comm time (%) = 0.0153484 (0.0320212) +Outpt time (%) = 0.00529695 (0.0110509) +Other time (%) = 5.74621 (11.9882) + +Nlocal: 960 ave 960 max 960 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6708 ave 6708 max 6708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 369164 ave 369164 max 369164 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 369164 +Ave neighs/atom = 384.546 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 new file mode 100644 index 0000000000..b0dbf97451 --- /dev/null +++ b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) + 2 by 1 by 2 processor grid + 960 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO 2 3 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.auo + +run 100 +Memory usage per processor = 5.18368 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -72201.565 0 -72201.565 -129.90134 + 100 68.887528 -72075.82 0 -71878.899 22598.686 +Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms + +Pair time (%) = 37.8474 (88.2849) +Neigh time (%) = 0.0749036 (0.174724) +Comm time (%) = 1.0132 (2.36345) +Outpt time (%) = 0.00368738 (0.00860138) +Other time (%) = 3.93044 (9.16835) + +Nlocal: 240 ave 240 max 240 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3981 ave 3981 max 3981 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 105988 ave 105988 max 105988 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 423952 +Ave neighs/atom = 441.617 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/AuO/param.qeq b/examples/reax/AuO/param.qeq new file mode 100644 index 0000000000..87dee369f6 --- /dev/null +++ b/examples/reax/AuO/param.qeq @@ -0,0 +1,2 @@ +1 8.5000 16.6244 1.0898 +2 6.0000 11.2962 0.9623 diff --git a/examples/reax/FeOH3/README b/examples/reax/FeOH3/README new file mode 100644 index 0000000000..82a6e65653 --- /dev/null +++ b/examples/reax/FeOH3/README @@ -0,0 +1,29 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Fe/O/H + + The follow information is reproduced from: + + "Aryanpour, M.; van Duin, A. C. T.; Kubicki, + J. D. J. Phys. Chem. A 2010, 114, 6298-6307" + + - The initial force field parameters for the + Fe-Fe parameters were taken from an + earlier force field development + project on bulk-iron metal, based on + DFT-calculations on antiferromagnetic + BCC and FCC. The DFT data can + be found in Ref 31 of the above-mentioned manuscript. + The O/H parameters were taken from the ReaxFF bulk + water description. The Fe/Fe and O/H parameters were + kept fixed to these initial values, + whereas the Fe/O parameters were reoptimized + against the quantum mechanical results + presented in the above-mentioned manuscript. + + - Detailed information on the force field parameters + is given in the supporting information of the above mentioned + manuscript. diff --git a/examples/reax/FeOH3/data.FeOH3 b/examples/reax/FeOH3/data.FeOH3 new file mode 100644 index 0000000000..aa2138e862 --- /dev/null +++ b/examples/reax/FeOH3/data.FeOH3 @@ -0,0 +1,122 @@ +# FeOH3 example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 15.9994 +3 55.8450 + +Atoms + + 1 3 0.0 14.63130 11.53919 10.02566 + 2 2 0.0 14.66818 11.64433 8.31385 + 3 2 0.0 13.19732 11.59171 10.97982 + 4 2 0.0 16.09606 11.79339 10.90520 + 5 1 0.0 15.37579 11.57108 7.64798 + 6 1 0.0 13.03522 11.61430 11.93898 + 7 1 0.0 16.34568 11.57890 11.82994 + 8 3 0.0 4.23334 23.22931 22.91765 + 9 2 0.0 3.17949 22.76642 21.63236 + 10 2 0.0 3.72561 23.54563 24.52094 + 11 2 0.0 5.92362 23.49124 22.55535 + 12 1 0.0 3.33529 22.57874 20.68991 + 13 1 0.0 4.19726 23.80080 0.33508 + 14 1 0.0 6.68129 23.69266 23.13075 + 15 3 0.0 3.09410 12.02471 16.65602 + 16 2 0.0 4.53790 11.22867 16.12595 + 17 2 0.0 1.98216 12.79921 15.59862 + 18 2 0.0 2.94350 12.44420 18.32254 + 19 1 0.0 5.24401 10.77330 16.61803 + 20 1 0.0 1.10176 13.19382 15.77157 + 21 1 0.0 2.24435 12.85961 18.85529 + 22 3 0.0 11.46014 6.57998 19.54155 + 23 2 0.0 11.41247 7.36935 21.07367 + 24 2 0.0 12.10967 5.02110 19.27082 + 25 2 0.0 10.74290 7.40346 18.15014 + 26 1 0.0 11.04310 8.22526 21.35875 + 27 1 0.0 12.23932 4.47293 18.47557 + 28 1 0.0 10.67373 7.10685 17.22712 + 29 3 0.0 11.08460 12.33864 19.28104 + 30 2 0.0 11.34836 13.23119 20.73896 + 31 2 0.0 9.92831 11.10473 19.09894 + 32 2 0.0 12.09164 12.69825 17.89278 + 33 1 0.0 11.96775 13.94859 20.96031 + 34 1 0.0 9.68067 10.50031 18.37427 + 35 1 0.0 12.10206 12.31962 16.99755 + 36 3 0.0 16.30156 8.77946 9.35117 + 37 2 0.0 14.89172 7.88636 9.75359 + 38 2 0.0 16.88966 9.02164 7.73765 + 39 2 0.0 17.49737 9.08373 10.64053 + 40 1 0.0 14.48147 7.61584 10.59321 + 41 1 0.0 17.67137 9.46163 7.36999 + 42 1 0.0 18.17147 9.79838 10.64156 + 43 3 0.0 5.13212 13.69884 22.13154 + 44 2 0.0 5.48279 12.35370 23.11195 + 45 2 0.0 5.09394 13.69454 20.44390 + 46 2 0.0 4.66841 15.19478 22.89478 + 47 1 0.0 5.62303 12.19015 24.06195 + 48 1 0.0 4.81388 14.30156 19.73513 + 49 1 0.0 4.45081 16.06980 22.52921 + 50 3 0.0 20.66764 3.98511 5.60363 + 51 2 0.0 19.99184 2.40263 5.50286 + 52 2 0.0 20.51708 5.02486 6.95773 + 53 2 0.0 21.60880 4.57878 4.24996 + 54 1 0.0 20.00878 1.72191 4.80697 + 55 1 0.0 20.82035 5.93286 7.13931 + 56 1 0.0 22.07480 5.42038 4.11310 + 57 3 0.0 8.85743 19.34284 21.52754 + 58 2 0.0 7.27070 20.01992 21.47027 + 59 2 0.0 9.69182 18.97544 22.97169 + 60 2 0.0 9.65070 18.93927 20.02944 + 61 1 0.0 6.71593 20.32474 20.72955 + 62 1 0.0 10.56063 18.57499 23.16295 + 63 1 0.0 10.51934 18.54777 19.83721 + 64 3 0.0 23.51972 10.47305 17.25322 + 65 2 0.0 23.97098 11.96260 18.04948 + 66 2 0.0 24.54307 9.59907 16.22117 + 67 2 0.0 21.90294 9.84477 17.50180 + 68 1 0.0 23.46396 12.52267 18.66351 + 69 1 0.0 24.45997 8.77863 15.69939 + 70 1 0.0 21.46999 9.04903 17.14619 + 71 3 0.0 5.60291 10.17273 2.44803 + 72 2 0.0 7.16694 9.77649 3.07411 + 73 2 0.0 4.24384 10.54236 3.41008 + 74 2 0.0 5.39786 10.28750 0.72616 + 75 1 0.0 8.00942 9.55137 2.64434 + 76 1 0.0 3.31957 10.78047 3.20702 + 77 1 0.0 4.62129 10.42132 0.15716 + 78 3 0.0 16.37311 9.22286 18.09708 + 79 2 0.0 15.78190 8.64503 16.57376 + 80 2 0.0 16.64835 8.23357 19.45928 + 81 2 0.0 16.63400 10.94106 18.29447 + 82 1 0.0 15.62322 9.10143 15.72854 + 83 1 0.0 16.95513 8.40601 20.36893 + 84 1 0.0 16.95257 11.45993 19.05240 + 85 3 0.0 5.28764 18.69912 13.31319 + 86 2 0.0 5.98620 20.03778 12.47788 + 87 2 0.0 5.53460 18.35154 14.97223 + 88 2 0.0 4.20516 17.64051 12.43642 + 89 1 0.0 5.91944 20.34771 11.55794 + 90 1 0.0 5.23156 17.63037 15.55409 + 91 1 0.0 3.72069 16.84340 12.70885 + 92 3 0.0 14.77099 20.78362 11.41422 + 93 2 0.0 14.16229 20.18810 9.91169 + 94 2 0.0 15.97692 21.98487 11.56211 + 95 2 0.0 14.12859 20.12000 12.89882 + 96 1 0.0 13.48968 19.51852 9.69561 + 97 1 0.0 16.41268 22.41296 12.32187 + 98 1 0.0 14.32168 20.31720 13.83061 + 99 3 0.0 1.41350 6.47339 10.98887 + 100 2 0.0 3.11373 6.73061 10.88875 + 101 2 0.0 0.51986 6.36995 12.45155 + 102 2 0.0 0.51098 6.26826 9.49521 + 103 1 0.0 3.72376 6.83273 10.13691 + 104 1 0.0 24.57790 6.21134 12.64347 + 105 1 0.0 24.56896 6.08899 9.34052 diff --git a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H new file mode 100644 index 0000000000..c3b46afec3 --- /dev/null +++ b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H @@ -0,0 +1,160 @@ +Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 1.6725 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -55.1978 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 1.7602 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 0.7903 !Valency angle conjugation parameter + 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 + 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 + 1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000 + 11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000 + -1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000 + -16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr + 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 + 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 + 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 + 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 + 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 + 0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 + 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673 + 0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000 + 2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505 + 0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000 + 3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494 + 0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000 + 4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749 + 1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 + 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 + 1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000 + 2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000 + 3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000 + 37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 + 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 + 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 + 3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 + 2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 + 1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 + 1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 + 3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 + 1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 + 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562 + 1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056 + 1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088 + 4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576 + 2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050 + 2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365 + 2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166 + 4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716 + 2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000 + 2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672 + 1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000 + 3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314 + 3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948 + 4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000 + 2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000 + 3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 + 3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730 + 3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051 + 2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752 + 29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 + 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 + 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 + 1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 + 2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 + 3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 + 1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 + 1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 + 2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 + 2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 + 1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000 + 2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 + 3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 + 3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000 + 1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000 + 1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000 + 2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000 + 1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 + 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 + 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/FeOH3/in.FeOH3 b/examples/reax/FeOH3/in.FeOH3 new file mode 100644 index 0000000000..8b56f2a7d2 --- /dev/null +++ b/examples/reax/FeOH3/in.FeOH3 @@ -0,0 +1,23 @@ +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H H O Fe + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.feoh + +run 3000 diff --git a/examples/reax/FeOH3/lmp_control b/examples/reax/FeOH3/lmp_control new file mode 100644 index 0000000000..779c7da7ec --- /dev/null +++ b/examples/reax/FeOH3/lmp_control @@ -0,0 +1,17 @@ +simulation_name FeOH3_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title Fe_OH3 ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 new file mode 100644 index 0000000000..19e0ac6562 --- /dev/null +++ b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 processor grid + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.feoh + +run 3000 +Memory usage per processor = 3.16114 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -9715.3326 0 -9715.3326 -139.61126 + 3000 527.2578 -9636.206 0 -9472.7539 63.147298 +Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 23.9754 (91.7144) +Neigh time (%) = 0.122616 (0.46905) +Comm time (%) = 0.048074 (0.1839) +Outpt time (%) = 0.018285 (0.0699468) +Other time (%) = 1.97698 (7.56267) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 647 ave 647 max 647 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3389 ave 3389 max 3389 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3389 +Ave neighs/atom = 32.2762 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 new file mode 100644 index 0000000000..0870be4be9 --- /dev/null +++ b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 processor grid + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.feoh + +run 3000 +Memory usage per processor = 3.2417 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -9715.3326 0 -9715.3326 -139.61126 + 3000 528.17911 -9636.1936 0 -9472.4559 115.66644 +Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 20.3011 (62.8582) +Neigh time (%) = 0.0376834 (0.116679) +Comm time (%) = 1.54638 (4.78805) +Outpt time (%) = 0.0282907 (0.0875967) +Other time (%) = 10.3832 (32.1495) + +Nlocal: 26.25 ave 34 max 12 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 406.5 ave 460 max 347 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1108.5 ave 1418 max 452 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 4434 +Ave neighs/atom = 42.2286 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/FeOH3/param.qeq b/examples/reax/FeOH3/param.qeq new file mode 100644 index 0000000000..f8c1b93530 --- /dev/null +++ b/examples/reax/FeOH3/param.qeq @@ -0,0 +1,3 @@ +1 3.7248 19.2186 0.8203 +2 8.5000 16.6244 1.0898 +3 1.2457 14.6042 0.7264 diff --git a/examples/reax/VOH/README b/examples/reax/VOH/README new file mode 100644 index 0000000000..8bde01db80 --- /dev/null +++ b/examples/reax/VOH/README @@ -0,0 +1,21 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +V/O + The follow information is reproduced from: + + "Chenoweth, K.; van Duin A.C.T.; Persson, P.; + Cheng M.J.; Oxgaard, J.; Goddard W.A. + J. Phys. Chem. C, 2008, 112, 14645-14654." + + - The ReaxFF force field parameters have been fit + to a large quantum mechanics (QM) training set containing over 700 + structures and energetics related to bond dissociations, angle + and dihedral distortions, and reactions between hydrocarbons + and vanadium oxide clusters. In addition, the training set + contains charge distributions for small vanadium oxide clusters + and the stabilities of condensed-phase systems + including V2O5, VO2, and V2O3 in addition to metallic V (V0). + diff --git a/examples/reax/VOH/data.VOH b/examples/reax/VOH/data.VOH new file mode 100644 index 0000000000..c093705adc --- /dev/null +++ b/examples/reax/VOH/data.VOH @@ -0,0 +1,118 @@ +# VOH example + +100 atoms +4 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 12.0107 +3 15.9994 +4 50.9415 + +Atoms + + 1 2 0.0 12.35333 12.56112 11.08925 + 2 4 0.0 12.32916 12.62071 13.13099 + 3 3 0.0 14.09425 12.56218 13.76130 + 4 3 0.0 11.42814 11.10330 13.76732 + 5 3 0.0 11.63260 13.89286 13.64097 + 6 1 0.0 10.61647 11.29221 14.30535 + 7 1 0.0 14.38026 13.34626 14.29055 + 8 1 0.0 11.32479 12.58820 10.70253 + 9 1 0.0 12.90918 13.42567 10.69612 + 10 1 0.0 12.84043 11.63643 10.74688 + 11 2 0.0 0.93670 23.74637 24.45218 + 12 4 0.0 2.18151 24.36876 0.94725 + 13 3 0.0 3.93452 24.44779 0.28384 + 14 3 0.0 2.13668 23.10529 2.33362 + 15 3 0.0 1.76108 0.74666 1.48323 + 16 1 0.0 1.82070 23.45305 3.20745 + 17 1 0.0 4.35555 0.34186 0.31083 + 18 1 0.0 24.90472 23.68735 24.82586 + 19 1 0.0 0.97611 24.45631 23.61244 + 20 1 0.0 1.24583 22.75250 24.09589 + 21 2 0.0 2.25730 12.18969 18.74792 + 22 4 0.0 0.67140 13.31162 19.37385 + 23 3 0.0 0.71106 13.43250 21.24545 + 24 3 0.0 24.08603 12.44025 18.87949 + 25 3 0.0 0.70486 14.71920 18.75808 + 26 1 0.0 23.49516 12.95430 18.26686 + 27 1 0.0 0.79723 14.34808 21.60818 + 28 1 0.0 2.24383 12.10285 17.65239 + 29 1 0.0 3.19860 12.66607 19.06030 + 30 1 0.0 2.20214 11.18299 19.18774 + 31 2 0.0 9.32237 8.16220 23.74501 + 32 4 0.0 9.41775 7.26178 21.91463 + 33 3 0.0 8.54752 8.34565 20.65588 + 34 3 0.0 8.50942 5.62151 22.00137 + 35 3 0.0 10.87539 7.02683 21.48455 + 36 1 0.0 9.06507 4.82324 21.80615 + 37 1 0.0 9.11458 8.67119 19.91477 + 38 1 0.0 9.82196 7.53487 24.49616 + 39 1 0.0 9.81855 9.14254 23.70532 + 40 1 0.0 8.27176 8.30387 24.03831 + 41 2 0.0 9.10113 13.98748 23.44281 + 42 4 0.0 8.84954 12.89163 21.73780 + 43 3 0.0 10.01387 13.54293 20.42005 + 44 3 0.0 7.08992 13.11522 21.12954 + 45 3 0.0 9.12937 11.39982 21.99065 + 46 1 0.0 6.55309 12.28287 21.08224 + 47 1 0.0 10.67858 12.89258 20.08249 + 48 1 0.0 8.42108 13.62252 24.22498 + 49 1 0.0 10.13926 13.89766 23.79639 + 50 1 0.0 8.88118 15.04646 23.24289 + 51 2 0.0 17.73225 3.40708 8.28945 + 52 4 0.0 18.49877 5.29835 8.37599 + 53 3 0.0 19.48472 5.62627 6.81505 + 54 3 0.0 19.66498 5.40961 9.84118 + 55 3 0.0 17.38120 6.34466 8.51889 + 56 1 0.0 19.41208 6.07779 10.52927 + 57 1 0.0 19.15960 6.37609 6.25924 + 58 1 0.0 17.15579 3.19557 9.20103 + 59 1 0.0 17.07197 3.31049 7.41454 + 60 1 0.0 18.54903 2.67524 8.20436 + 61 2 0.0 5.18346 20.97409 24.28840 + 62 4 0.0 7.06396 20.17968 24.34847 + 63 3 0.0 7.63220 19.82889 22.59578 + 64 3 0.0 7.00272 18.55243 0.28036 + 65 3 0.0 8.05085 21.13715 0.03620 + 66 1 0.0 7.56109 18.51690 1.09952 + 67 1 0.0 8.44257 20.31624 22.30833 + 68 1 0.0 4.83239 21.17976 0.30904 + 69 1 0.0 5.19182 21.91237 23.71419 + 70 1 0.0 4.49282 20.26573 23.80772 + 71 2 0.0 21.82701 12.79861 20.63056 + 72 4 0.0 21.27646 11.09990 19.63611 + 73 3 0.0 19.52930 10.64327 20.13923 + 74 3 0.0 22.41924 9.70346 20.14638 + 75 3 0.0 21.34556 11.30206 18.11274 + 76 1 0.0 22.94464 9.30084 19.40876 + 77 1 0.0 18.86743 10.62817 19.40629 + 78 1 0.0 22.85378 13.07853 20.35349 + 79 1 0.0 21.14666 13.62206 20.37063 + 80 1 0.0 21.78702 12.62668 21.71522 + 81 2 0.0 4.84801 10.63893 5.85720 + 82 4 0.0 2.99668 11.06158 5.10490 + 83 3 0.0 3.09505 11.09458 3.23258 + 84 3 0.0 2.48053 12.76555 5.69567 + 85 3 0.0 1.96195 10.01780 5.55634 + 86 1 0.0 1.65323 12.78746 6.24245 + 87 1 0.0 2.52753 10.43264 2.76734 + 88 1 0.0 4.80984 10.62196 6.95551 + 89 1 0.0 5.18492 9.65688 5.49273 + 90 1 0.0 5.56737 11.40648 5.53568 + 91 2 0.0 13.58126 9.47098 19.40329 + 92 4 0.0 14.17691 10.17243 21.22692 + 93 3 0.0 14.44428 12.02521 21.10583 + 94 3 0.0 15.81206 9.37183 21.67632 + 95 3 0.0 13.12907 9.86545 22.30960 + 96 1 0.0 15.80034 8.83149 22.50703 + 97 1 0.0 13.87232 12.57457 21.69672 + 98 1 0.0 13.42563 8.38456 19.45392 + 99 1 0.0 12.63978 9.95672 19.10431 + 100 1 0.0 14.35123 9.68789 18.64825 diff --git a/examples/reax/VOH/ffield.reax.V_O_C_H b/examples/reax/VOH/ffield.reax.V_O_C_H new file mode 100644 index 0000000000..75f2aa6687 --- /dev/null +++ b/examples/reax/VOH/ffield.reax.V_O_C_H @@ -0,0 +1,166 @@ +Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.5105 !Triple bond stabilisation parameter + 6.6630 !Triple bond stabilisation parameter + 0.0000 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.1292 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000 + 12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000 + -1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000 + -3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020 + 0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000 + 3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355 + 0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000 + 2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751 + -0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000 + 1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315 + 0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000 + 2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000 + 3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000 +35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010 + 4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634 + 3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000 + 1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010 + 2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809 + 3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035 + 1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000 + 2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000 + 3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696 + 1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000 + 2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000 + 3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456 + 1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000 + 1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000 + 1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937 + 2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000 + 2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953 + 33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000 + 1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000 + 1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000 + 2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000 + 4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000 + 3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000 + 4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1082 -2.5000 3.0000 23.0000 diff --git a/examples/reax/VOH/in.VOH b/examples/reax/VOH/in.VOH new file mode 100644 index 0000000000..82fa8d1811 --- /dev/null +++ b/examples/reax/VOH/in.VOH @@ -0,0 +1,23 @@ +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 diff --git a/examples/reax/VOH/lmp_control b/examples/reax/VOH/lmp_control new file mode 100644 index 0000000000..735540053f --- /dev/null +++ b/examples/reax/VOH/lmp_control @@ -0,0 +1,17 @@ +simulation_name VOH_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title VOH ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 new file mode 100644 index 0000000000..4c515ef1ef --- /dev/null +++ b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 processor grid + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.voh + +run 3000 +Memory usage per processor = 3.16753 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.814 0 -10246.814 42.527005 + 3000 519.62589 -10195.211 0 -10041.869 -789.30523 +Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms + +Pair time (%) = 28.9498 (91.4959) +Neigh time (%) = 0.111138 (0.351253) +Comm time (%) = 0.0515051 (0.162782) +Outpt time (%) = 0.0176251 (0.0557042) +Other time (%) = 2.51046 (7.93434) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 602 ave 602 max 602 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3385 ave 3385 max 3385 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3385 +Ave neighs/atom = 33.85 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 new file mode 100644 index 0000000000..29f8dbe002 --- /dev/null +++ b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 processor grid + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.voh + +run 3000 +Memory usage per processor = 3.12726 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.814 0 -10246.814 42.527008 + 3000 507.60452 -10189.859 0 -10040.064 -433.64486 +Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms + +Pair time (%) = 21.3274 (60.4741) +Neigh time (%) = 0.0317798 (0.090112) +Comm time (%) = 1.31544 (3.72995) +Outpt time (%) = 0.018347 (0.0520231) +Other time (%) = 12.574 (35.6538) + +Nlocal: 25 ave 38 max 11 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 371.25 ave 453 max 285 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1087 ave 1787 max 421 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 4348 +Ave neighs/atom = 43.48 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/VOH/param.qeq b/examples/reax/VOH/param.qeq new file mode 100644 index 0000000000..cad819b912 --- /dev/null +++ b/examples/reax/VOH/param.qeq @@ -0,0 +1,4 @@ +1 5.3200 14.8732 1.0206 +2 5.8678 14.0000 0.9000 +3 8.5000 17.9978 1.0503 +4 2.1056 10.9950 0.5518 diff --git a/examples/reax/ZnOH2/README b/examples/reax/ZnOH2/README new file mode 100644 index 0000000000..e719a4dd92 --- /dev/null +++ b/examples/reax/ZnOH2/README @@ -0,0 +1,28 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Zn/O/H: + + The follow information is reproduced from: + + "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. + Surface Science 2008, 602, 1020-1031." + + "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; + Goddard, W. A.; Hermansson, K. Surface Science + 2010, 604, 9-10, 741-752." + + - Based on QM calculations for Zn(s), ZnO(s), + and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], + ReaxFF parameters were generated for Zn-O and + Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, + O-Zn-Zn and Zn-O-H valence angle energies. + + - QM calculations were performed for the four + crystal polymorphs of the wurtzite, zincblende, + rocksalt and caesium chloride structures + (the structures are also referred to as h-ZnS, + c-ZnS, NaCl and CsCl, respectively). + diff --git a/examples/reax/ZnOH2/data.ZnOH2 b/examples/reax/ZnOH2/data.ZnOH2 new file mode 100644 index 0000000000..af14cfb5b4 --- /dev/null +++ b/examples/reax/ZnOH2/data.ZnOH2 @@ -0,0 +1,122 @@ +# ZnOH2 example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 15.9990 +3 65.3900 + +Atoms + + 1 3 0.0 12.11798 12.78280 12.46474 + 2 2 0.0 12.30416 12.56916 14.37979 + 3 2 0.0 12.12265 12.63171 10.53701 + 4 1 0.0 12.91874 13.12536 14.81289 + 5 1 0.0 12.65934 11.96727 10.15577 + 6 3 0.0 1.58040 24.31298 0.61068 + 7 2 0.0 2.91627 24.72949 1.95019 + 8 2 0.0 0.48945 23.71942 24.12667 + 9 1 0.0 3.61429 0.29759 1.69671 + 10 1 0.0 0.67172 22.87315 23.77336 + 11 3 0.0 1.38189 13.21679 18.93974 + 12 2 0.0 24.75026 14.03116 19.59558 + 13 2 0.0 2.72553 11.96082 18.36057 + 14 1 0.0 24.80232 14.58872 20.34549 + 15 1 0.0 2.72772 11.12684 18.78223 + 16 3 0.0 10.28220 7.25838 22.67157 + 17 2 0.0 9.71575 6.56657 20.82008 + 18 2 0.0 9.54424 8.41704 24.03481 + 19 1 0.0 9.49644 7.16185 20.12191 + 20 1 0.0 8.69705 8.28870 24.40622 + 21 3 0.0 8.77480 12.96987 22.47649 + 22 2 0.0 8.66515 12.00764 20.79751 + 23 2 0.0 9.22897 14.11643 23.96904 + 24 1 0.0 9.35719 12.11042 20.17651 + 25 1 0.0 8.94019 15.00536 23.93842 + 26 3 0.0 14.01728 9.20480 11.81342 + 27 2 0.0 15.54778 10.36845 11.59125 + 28 2 0.0 12.30605 8.39415 12.20116 + 29 1 0.0 16.34372 10.11892 12.01518 + 30 1 0.0 11.75428 8.82781 12.82011 + 31 3 0.0 3.31959 14.28210 24.72110 + 32 2 0.0 2.70076 15.80638 23.69735 + 33 2 0.0 3.57881 12.68952 0.78967 + 34 1 0.0 2.87681 16.65260 24.05533 + 35 1 0.0 2.95652 12.53609 1.47088 + 36 3 0.0 18.02652 4.79906 8.51043 + 37 2 0.0 18.94853 6.50297 8.53165 + 38 2 0.0 17.36977 2.99183 8.29669 + 39 1 0.0 19.03997 6.96466 7.72300 + 40 1 0.0 17.99667 2.29846 8.31262 + 41 3 0.0 6.52020 20.57673 24.60168 + 42 2 0.0 8.21127 19.64145 24.44360 + 43 2 0.0 4.74514 21.32679 24.40734 + 44 1 0.0 8.80366 19.92974 23.77942 + 45 1 0.0 4.09966 20.76648 24.02713 + 46 3 0.0 21.56715 11.68831 19.78805 + 47 2 0.0 21.06032 10.04683 18.89933 + 48 2 0.0 21.59033 13.26327 20.91213 + 49 1 0.0 20.14609 9.92081 18.74583 + 50 1 0.0 22.11031 13.23728 21.68877 + 51 3 0.0 3.46476 10.81470 5.54977 + 52 2 0.0 1.81531 11.35666 4.68960 + 53 2 0.0 5.26606 10.43021 6.14328 + 54 1 0.0 1.58282 10.91371 3.89945 + 55 1 0.0 5.91838 11.07051 5.94665 + 56 3 0.0 11.47463 5.52361 20.53283 + 57 2 0.0 12.03967 6.22280 22.37265 + 58 2 0.0 11.86155 4.50111 18.90066 + 59 1 0.0 12.85331 6.71281 22.45500 + 60 1 0.0 12.46688 3.79830 18.92313 + 61 3 0.0 13.84325 9.73776 20.81219 + 62 2 0.0 14.64076 10.58418 22.35938 + 63 2 0.0 13.28566 9.07063 19.08653 + 64 1 0.0 14.24006 11.36576 22.68132 + 65 1 0.0 13.82499 9.29075 18.35388 + 66 3 0.0 3.56971 19.75123 16.14741 + 67 2 0.0 2.61000 18.27004 16.94796 + 68 2 0.0 4.24529 21.22096 15.08479 + 69 1 0.0 2.45624 17.51671 16.41547 + 70 1 0.0 3.64162 21.89789 14.85702 + 71 3 0.0 12.89964 21.66576 13.71630 + 72 2 0.0 13.40113 22.26753 15.48824 + 73 2 0.0 12.08396 20.91476 12.13021 + 74 1 0.0 13.39875 21.63410 16.17637 + 75 1 0.0 11.19771 21.15305 11.95014 + 76 3 0.0 24.61573 7.23215 13.93967 + 77 2 0.0 22.71382 6.90606 14.01512 + 78 2 0.0 1.48982 7.78336 13.53204 + 79 1 0.0 22.29828 6.44977 13.31505 + 80 1 0.0 1.65344 8.71176 13.33278 + 81 3 0.0 17.88434 8.12367 3.54514 + 82 2 0.0 19.27721 9.14063 4.42293 + 83 2 0.0 16.79998 6.83289 2.59685 + 84 1 0.0 19.51530 9.96222 4.04489 + 85 1 0.0 17.23105 6.25138 2.00467 + 86 3 0.0 9.87871 1.60680 24.83330 + 87 2 0.0 9.85901 1.39615 22.90756 + 88 2 0.0 9.46800 1.80406 1.71444 + 89 1 0.0 9.43925 2.06388 22.40490 + 90 1 0.0 8.80208 1.25329 2.07177 + 91 3 0.0 0.78894 6.68436 23.75692 + 92 2 0.0 1.91858 5.41167 24.68689 + 93 2 0.0 24.59213 7.68039 22.60451 + 94 1 0.0 2.54601 4.94359 24.17511 + 95 1 0.0 23.78283 7.26758 22.38117 + 96 3 0.0 3.18381 6.68568 13.82109 + 97 2 0.0 2.57422 5.10796 14.84012 + 98 2 0.0 4.95907 7.17379 13.16284 + 99 1 0.0 2.10641 5.31182 15.62965 + 100 1 0.0 5.47671 6.53998 12.70878 + 101 3 0.0 8.53378 12.86625 3.93332 + 102 2 0.0 10.16990 12.00286 4.50825 + 103 2 0.0 6.71801 13.53392 3.83669 + 104 1 0.0 10.20734 11.07072 4.44278 + 105 1 0.0 6.37259 13.93509 4.60760 diff --git a/examples/reax/ZnOH2/ffield.reax.ZnOH b/examples/reax/ZnOH2/ffield.reax.ZnOH new file mode 100644 index 0000000000..988dd39375 --- /dev/null +++ b/examples/reax/ZnOH2/ffield.reax.ZnOH @@ -0,0 +1,97 @@ +Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000 + 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000 + -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000 + -3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000 + 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000 + 2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375 + 1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000 + 3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129 + 0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000 + 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000 + 1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000 +11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770 + 2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162 + 3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000 + 2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708 + 2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000 + 3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/ZnOH2/in.ZnOH2 b/examples/reax/ZnOH2/in.ZnOH2 new file mode 100644 index 0000000000..f39b1a29dd --- /dev/null +++ b/examples/reax/ZnOH2/in.ZnOH2 @@ -0,0 +1,23 @@ +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH H O Zn + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.znoh + +run 3000 diff --git a/examples/reax/ZnOH2/lmp_control b/examples/reax/ZnOH2/lmp_control new file mode 100644 index 0000000000..0fb44fe862 --- /dev/null +++ b/examples/reax/ZnOH2/lmp_control @@ -0,0 +1,17 @@ +simulation_name ZnOH2_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title ZnOH2 ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 new file mode 100644 index 0000000000..81ecd5686e --- /dev/null +++ b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 processor grid + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH 1 2 3 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.znoh + +run 3000 +Memory usage per processor = 3.1717 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -7900.2668 0 -7900.2668 60.076093 + 3000 546.29009 -7937.7702 0 -7768.418 -754.7834 +Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 19.4307 (89.9965) +Neigh time (%) = 0.120478 (0.558014) +Comm time (%) = 0.0459824 (0.212974) +Outpt time (%) = 0.0180607 (0.0836508) +Other time (%) = 1.9753 (9.14891) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 649 ave 649 max 649 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3959 ave 3959 max 3959 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3959 +Ave neighs/atom = 37.7048 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 new file mode 100644 index 0000000000..d9cf3c8352 --- /dev/null +++ b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 @@ -0,0 +1,50 @@ +LAMMPS (18 Jan 2011) +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 processor grid + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH 1 2 3 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +dump 1 all atom 30 dump.reax.znoh + +run 3000 +Memory usage per processor = 3.12752 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -7900.2668 0 -7900.2668 60.076093 + 3000 548.4473 -7938.3751 0 -7768.3542 -811.9332 +Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 14.946 (60.855) +Neigh time (%) = 0.0340881 (0.138795) +Comm time (%) = 1.40431 (5.71784) +Outpt time (%) = 0.0192205 (0.0782589) +Other time (%) = 8.15644 (33.2101) + +Nlocal: 26.25 ave 45 max 15 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 399 ave 509 max 295 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 1146.25 ave 2055 max 700 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 4585 +Ave neighs/atom = 43.6667 +Neighbor list builds = 300 +Dangerous builds = 0 diff --git a/examples/reax/ZnOH2/param.qeq b/examples/reax/ZnOH2/param.qeq new file mode 100644 index 0000000000..9cf8035184 --- /dev/null +++ b/examples/reax/ZnOH2/param.qeq @@ -0,0 +1,3 @@ +1 3.7248 19.2186 0.8203 +2 8.5000 16.6244 1.0898 +3 2.0219 11.5830 0.4828 From a3d94884fc5bcfa10c122e6e4800a9c45efecd82 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:06:51 +0000 Subject: [PATCH 09/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11356 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/Fluorographene/README | 13 - examples/reax/Fluorographene/data.FC | 17296 ------------------ examples/reax/Fluorographene/dumpnpt.xyz | 17282 ----------------- examples/reax/Fluorographene/ffield.reax.FC | 361 - examples/reax/Fluorographene/in.FC | 34 - examples/reax/Fluorographene/log.FC | 290 - 6 files changed, 35276 deletions(-) delete mode 100644 examples/reax/Fluorographene/README delete mode 100644 examples/reax/Fluorographene/data.FC delete mode 100644 examples/reax/Fluorographene/dumpnpt.xyz delete mode 100644 examples/reax/Fluorographene/ffield.reax.FC delete mode 100644 examples/reax/Fluorographene/in.FC delete mode 100644 examples/reax/Fluorographene/log.FC diff --git a/examples/reax/Fluorographene/README b/examples/reax/Fluorographene/README deleted file mode 100644 index d10b58dd8f..0000000000 --- a/examples/reax/Fluorographene/README +++ /dev/null @@ -1,13 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -F/C/H - The follow information is reproduced from: - - "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)." - - - The ReaxFF force field parameters have been fit - to a large quantum mechanics (QM) training set containing - monolayer of fluorographene at various temperature. diff --git a/examples/reax/Fluorographene/data.FC b/examples/reax/Fluorographene/data.FC deleted file mode 100644 index 56bdf2fda3..0000000000 --- a/examples/reax/Fluorographene/data.FC +++ /dev/null @@ -1,17296 +0,0 @@ -flourographene-graphane data file - -17280 atoms - -2 atom types - - -82.62 82.62 xlo xhi - -79.5011 79.5011 ylo yhi - -50 50 zlo zhi -Masses - - 1 12.000 - 2 18.99 - -Atoms - -1 1 0 -81.854998 -78.838621 0 -2 2 0 -81.854998 -78.838621 1.37 -3 1 0 -78.794999 -78.838621 0 -4 2 0 -78.794999 -78.838621 -1.37 -5 1 0 -77.264999 -78.838621 0 -6 2 0 -77.264999 -78.838621 1.37 -7 1 0 -74.204999 -78.838621 0 -8 2 0 -74.204999 -78.838621 -1.37 -9 1 0 -72.674999 -78.838621 0 -10 2 0 -72.674999 -78.838621 1.37 -11 1 0 -69.614999 -78.838621 0 -12 2 0 -69.614999 -78.838621 -1.37 -13 1 0 -68.084999 -78.838621 0 -14 2 0 -68.084999 -78.838621 1.37 -15 1 0 -65.024999 -78.838621 0 -16 2 0 -65.024999 -78.838621 -1.37 -17 1 0 -63.494999 -78.838621 0 -18 2 0 -63.494999 -78.838621 1.37 -19 1 0 -60.434999 -78.838621 0 -20 2 0 -60.434999 -78.838621 -1.37 -21 1 0 -58.904999 -78.838621 0 -22 2 0 -58.904999 -78.838621 1.37 -23 1 0 -55.844999 -78.838621 0 -24 2 0 -55.844999 -78.838621 -1.37 -25 1 0 -54.314999 -78.838621 0 -26 2 0 -54.314999 -78.838621 1.37 -27 1 0 -51.254999 -78.838621 0 -28 2 0 -51.254999 -78.838621 -1.37 -29 1 0 -49.724999 -78.838621 0 -30 2 0 -49.724999 -78.838621 1.37 -31 1 0 -46.664999 -78.838621 0 -32 2 0 -46.664999 -78.838621 -1.37 -33 1 0 -45.134999 -78.838621 0 -34 2 0 -45.134999 -78.838621 1.37 -35 1 0 -42.074999 -78.838621 0 -36 2 0 -42.074999 -78.838621 -1.37 -37 1 0 -40.544999 -78.838621 0 -38 2 0 -40.544999 -78.838621 1.37 -39 1 0 -37.484999 -78.838621 0 -40 2 0 -37.484999 -78.838621 -1.37 -41 1 0 -35.954999 -78.838621 0 -42 2 0 -35.954999 -78.838621 1.37 -43 1 0 -32.894999 -78.838621 0 -44 2 0 -32.894999 -78.838621 -1.37 -45 1 0 -31.364999 -78.838621 0 -46 2 0 -31.364999 -78.838621 1.37 -47 1 0 -28.304999 -78.838621 0 -48 2 0 -28.304999 -78.838621 -1.37 -49 1 0 -26.774999 -78.838621 0 -50 2 0 -26.774999 -78.838621 1.37 -51 1 0 -23.715 -78.838621 0 -52 2 0 -23.715 -78.838621 -1.37 -53 1 0 -22.185 -78.838621 0 -54 2 0 -22.185 -78.838621 1.37 -55 1 0 -19.125 -78.838621 0 -56 2 0 -19.125 -78.838621 -1.37 -57 1 0 -17.595 -78.838621 0 -58 2 0 -17.595 -78.838621 1.37 -59 1 0 -14.535 -78.838621 0 -60 2 0 -14.535 -78.838621 -1.37 -61 1 0 -13.005 -78.838621 0 -62 2 0 -13.005 -78.838621 1.37 -63 1 0 -9.945 -78.838621 0 -64 2 0 -9.945 -78.838621 -1.37 -65 1 0 -8.415 -78.838621 0 -66 2 0 -8.415 -78.838621 1.37 -67 1 0 -5.355 -78.838621 0 -68 2 0 -5.355 -78.838621 -1.37 -69 1 0 -3.825 -78.838621 0 -70 2 0 -3.825 -78.838621 1.37 -71 1 0 -0.765 -78.838621 0 -72 2 0 -0.765 -78.838621 -1.37 -73 1 0 0.765 -78.838621 0 -74 2 0 0.765 -78.838621 1.37 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-2 15.3 78.8386 -1.37 -1 16.83 78.8386 0 -2 16.83 78.8386 1.37 -1 19.89 78.8386 0 -2 19.89 78.8386 -1.37 -1 21.42 78.8386 0 -2 21.42 78.8386 1.37 -1 24.48 78.8386 0 -2 24.48 78.8386 -1.37 -1 26.01 78.8386 0 -2 26.01 78.8386 1.37 -1 29.07 78.8386 0 -2 29.07 78.8386 -1.37 -1 30.6 78.8386 0 -2 30.6 78.8386 1.37 -1 33.66 78.8386 0 -2 33.66 78.8386 -1.37 -1 35.19 78.8386 0 -2 35.19 78.8386 1.37 -1 38.25 78.8386 0 -2 38.25 78.8386 -1.37 -1 39.78 78.8386 0 -2 39.78 78.8386 1.37 -1 42.84 78.8386 0 -2 42.84 78.8386 -1.37 -1 44.37 78.8386 0 -2 44.37 78.8386 1.37 -1 47.43 78.8386 0 -2 47.43 78.8386 -1.37 -1 48.96 78.8386 0 -2 48.96 78.8386 1.37 -1 52.02 78.8386 0 -2 52.02 78.8386 -1.37 -1 53.55 78.8386 0 -2 53.55 78.8386 1.37 -1 56.61 78.8386 0 -2 56.61 78.8386 -1.37 -1 58.14 78.8386 0 -2 58.14 78.8386 1.37 -1 61.2 78.8386 0 -2 61.2 78.8386 -1.37 -1 62.73 78.8386 0 -2 62.73 78.8386 1.37 -1 65.79 78.8386 0 -2 65.79 78.8386 -1.37 -1 67.32 78.8386 0 -2 67.32 78.8386 1.37 -1 70.38 78.8386 0 -2 70.38 78.8386 -1.37 -1 71.91 78.8386 0 -2 71.91 78.8386 1.37 -1 74.97 78.8386 0 -2 74.97 78.8386 -1.37 -1 76.5 78.8386 0 -2 76.5 78.8386 1.37 -1 79.56 78.8386 0 -2 79.56 78.8386 -1.37 -1 81.09 78.8386 0 -2 81.09 78.8386 1.37 \ No newline at end of file diff --git a/examples/reax/Fluorographene/ffield.reax.FC b/examples/reax/Fluorographene/ffield.reax.FC deleted file mode 100644 index 1b2db51002..0000000000 --- a/examples/reax/Fluorographene/ffield.reax.FC +++ /dev/null @@ -1,361 +0,0 @@ -Reactive MD-force field: Ni/C (Mueller et al., 2009) - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3842 !Double bond/angle parameter: overcoord - 2.9294 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.7796 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.9487 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1645 !Conjugation - 1.5591 !vdWaals shielding - 0.1000 !Cutoff for bond order (*100) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !Overcoordination parameter - 1.8512 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 2.6962 !Valency angle conjugation parameter - 10 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# - alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. - cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. - ov/un;val1;n.u.;val3,vval4 - C 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000 - 9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000 - 1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000 - -2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000 - 8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000 - -0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000 - -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3878 0.1023 1.0903 1.0548 6.0000 - 10.5750 32.3923 4.0000 37.5000 116.0768 8.5000 7.5600 2.0000 - 0.9049 -1.0100 70.1357 2.7162 3.2532 0.0021 0.9745 0.0000 - -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000 - 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000 - 1.0433 13.7673 139.9837 2.1961 3.0696 2.7683 0.9745 0.0000 - -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 - S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000 - 9.9575 4.9055 4.0000 52.9998 112.1416 5.6210 8.2545 2.0000 - 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - F 1.2100 1.0000 18.9984 1.8601 0.1200 0.3000 -0.1000 7.0000 - 11.5000 7.5000 4.0000 9.2533 0.2000 9.0000 15.0000 0.0000 - -1.0000 35.0000 33.1268 6.9821 4.1799 1.0561 0.0000 0.0000 - -7.3000 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Pt 1.9820 2.0000 195.0800 2.0423 0.3309 0.3738 -1.0000 2.0000 - 12.3677 6.0083 2.0000 0.0000 0.0000 5.6538 6.2512 0.0000 - -1.0000 0.0000 142.6300 26.2350 3.2757 0.1586 0.8563 0.0000 - -13.0000 1.7934 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000 - Cl 1.8500 1.0000 35.4500 2.0155 0.2300 0.8218 -1.0000 7.0000 - 11.5000 8.1330 1.0000 0.0000 0.0000 8.5038 8.0852 0.0000 - -1.0000 0.0000 42.6300 6.2293 5.2294 0.1542 0.8563 0.0000 - -10.2080 2.9867 1.0338 1.0000 2.5791 0.0000 0.0000 0.0000 - Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000 - 12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000 - -1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000 - -3.7733 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 - 39 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108 - 0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000 - 1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499 - 12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000 - 2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062 - 6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000 - 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 - 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 - 3 3 200.0000 230.7321 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000 - 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000 - 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000 - 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000 - 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828 - 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000 - 2 3 163.1043 0.0000 0.0000 -0.4155 0.0000 1.0000 6.0000 0.3607 - 1.9380 1.0000 0.0000 0.0000 -0.0778 4.3082 0.0000 0.0000 - 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402 - 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000 - 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530 - 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000 - 2 5 136.1049 0.0000 0.0000 -0.4669 0.0000 1.0000 6.0000 0.3803 - 10.5730 1.0000 0.0000 1.0000 -0.1000 7.0000 1.0000 0.0000 - 3 5 165.3308 220.0000 40.0000 0.7131 -0.2406 1.0000 22.1005 0.2000 - 0.8027 -0.2748 8.3393 1.0000 -0.1043 5.6108 1.0000 0.0000 - 4 5 130.0000 180.0000 0.0000 0.5000 -0.2000 1.0000 40.0000 0.3000 - 0.4000 -0.2500 9.0000 1.0000 -0.1000 6.0000 1.0000 0.0000 - 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000 - 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000 - 1 6 237.8781 0.0000 0.0000 -0.7438 -0.5000 1.0000 35.0000 1.0460 - 3.6661 -0.2500 15.0000 1.0000 -0.0800 5.4719 1.0000 0.0000 - 2 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 - 12.3710 1.0000 0.0000 1.0000 -0.1008 8.5980 0.0000 0.0000 - 3 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 4 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 - 12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000 - 5 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 6 6 250.0765 0.0000 0.0000 0.2298 -0.3500 1.0000 25.0000 0.8427 - 0.1167 -0.2500 15.0000 1.0000 -0.1506 7.3516 1.0000 0.0000 - 6 7 -0.0100 0.0000 0.0000 0.9248 -0.3500 1.0000 35.0000 0.1231 - 0.3064 -0.2500 25.0000 1.0000 -0.1903 8.4146 1.0000 0.0000 - 1 7 164.4424 0.0000 0.0000 -0.0754 -0.2000 1.0000 16.0000 0.4351 - 0.9325 -0.2000 15.0000 1.0000 -0.1809 7.3578 1.0000 0.0000 - 2 7 158.0215 0.0000 0.0000 -0.2597 0.0000 1.0000 6.0000 0.2532 - 36.8276 1.0000 0.0000 1.0000 -0.0837 10.5233 0.0000 0.0000 - 3 7 184.0448 0.0000 0.0000 -0.6623 -0.2000 1.0000 16.0000 0.0151 - 0.6439 -0.2000 15.0000 1.0000 -0.1422 5.0000 1.0000 0.0000 - 4 7 183.3242 0.0000 0.0000 0.5441 -0.2000 1.0000 16.0000 0.6888 - -0.0634 -0.2000 15.0000 1.0000 -0.1558 5.0000 1.0000 0.0000 - 5 7 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 7 7 122.1369 0.0000 0.0000 -0.3578 -0.2000 0.0000 16.0000 0.2877 - 0.9897 -0.2000 15.0000 1.0000 -0.0853 5.4801 0.0000 0.0000 - 1 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 2 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 3 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 4 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 7 8 140.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 8 8 125.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 7.0000 0.0000 0.0000 - 1 9 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529 - 1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000 - 2 9 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256 - 0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000 - 3 9 118.6999 0.0000 0.0000 -0.1042 -0.2000 1.0000 16.0000 0.1724 - 0.8280 -0.2500 15.0000 1.0000 -0.1013 5.6326 1.0000 0.0000 - 9 9 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688 - 1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000 - 7 9 68.1705 0.0000 0.0000 0.9869 -0.2000 0.0000 16.0000 0.0100 - 0.2118 -0.2000 15.0000 1.0000 -0.2148 4.0000 0.0000 0.0000 - 21 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000 - 2 3 0.0299 1.3153 10.9102 0.9093 -1.0000 -1.0000 - 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000 - 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706 - 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363 - 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206 - 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 - 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 - 3 5 0.2250 1.7911 10.2423 1.4546 1.4011 -1.0000 - 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000 - 1 6 0.1071 1.6243 11.0402 1.3176 -1.0000 -1.0000 - 2 6 0.0431 1.7204 10.3632 0.5386 -1.0000 -1.0000 - 1 7 0.1204 1.6025 13.6892 1.8982 -1.0000 -1.0000 - 2 7 0.0920 1.6015 11.1362 1.7404 -1.0000 -1.0000 - 3 7 0.1042 2.0014 10.3651 1.5000 -1.0000 -1.0000 - 4 7 0.1000 2.0294 12.2593 1.5743 -1.0000 -1.0000 - 7 8 0.1847 2.1006 11.0261 1.7524 -1.0000 -1.0000 - 1 9 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000 - 2 9 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000 - 3 9 0.0504 1.7959 11.7893 1.4423 -1.0000 -1.0000 - 7 9 0.1919 2.1352 12.2879 1.8319 -1.0000 -1.0000 -107 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670 - 1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022 - 2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461 - 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 2 1 0.0000 7.5000 5.0000 0.0000 0.0000 0.0000 1.0400 - 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 - 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 - 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880 - 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 - 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 - 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 - 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500 - 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 - 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 - 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 - 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 - 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 - 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519 - 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 - 2 3 3 75.6935 25.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500 - 2 3 2 77.3619 4.8342 7.1628 0.0000 2.9933 0.0000 1.5948 - 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500 - 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500 - 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500 - 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500 - 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500 - 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500 - 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369 - 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369 - 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500 - 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243 - 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 - 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 3 2 3 0.0000 4.4124 2.5758 0.0000 0.0000 0.0000 2.9884 - 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 2 2 3 0.0000 15.0000 2.2970 0.0000 0.0000 0.0000 1.3268 - 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178 - 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453 - 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000 - 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000 - 1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830 - 2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000 - 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568 - 3 5 3 81.0957 22.5308 7.4511 -2.3089 2.8609 0.0000 2.0914 - 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 1 3 5 58.9977 36.2016 1.7948 0.0000 0.4304 0.0000 3.0000 - 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776 - 2 3 5 90.0000 17.5000 3.5000 0.0000 1.9770 0.0000 3.0000 - 1 1 6 74.0446 35.8484 6.6125 0.0000 0.9453 0.0000 3.0000 - 6 1 6 77.8443 49.0744 5.9913 0.0000 0.7835 0.0000 2.3020 - 1 6 1 0.0000 19.9962 3.2299 0.0000 2.1012 0.0000 1.1537 - 1 6 6 0.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.0400 - 6 1 2 69.6421 10.0000 2.0000 0.0000 1.0000 0.0000 1.0400 - 3 1 6 70.0000 35.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 5 1 6 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 1 1 7 47.5496 27.7661 4.1587 0.0000 0.1071 0.0000 2.7036 - 7 1 7 32.1368 20.4375 5.6452 0.0000 0.1000 0.0000 1.0500 - 1 7 7 45.9456 1.0000 0.2000 0.0000 0.9740 0.0000 2.9993 - 1 7 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937 - 2 1 7 31.8742 14.6779 8.0000 0.0000 0.1000 0.0000 1.5559 - 1 7 2 80.6353 1.0000 0.2000 0.5000 1.2901 0.0000 1.1404 - 1 2 7 0.0000 1.0000 0.3609 0.0000 0.2947 0.0000 2.6479 - 2 7 2 115.2319 50.0000 1.6748 0.0000 0.6983 0.0000 1.1000 - 2 2 7 0.0000 34.3910 1.7927 0.0000 -0.3560 0.0000 1.7376 - 3 2 7 0.0000 48.3620 2.0000 0.0000 1.0000 0.0000 1.2500 - 7 2 7 0.0000 15.2364 3.1423 0.0000 0.8301 0.0000 2.2363 - 2 7 7 88.3592 6.6793 5.5369 0.0000 1.2680 0.0000 1.2982 - 7 3 7 96.8452 15.9175 8.8644 0.0000 0.4997 0.0000 1.5295 - 3 7 7 94.9741 41.1348 2.2450 0.0000 0.1218 0.0000 1.9235 - 3 3 7 88.7743 46.3505 1.2281 0.0000 0.6601 0.0000 1.7101 - 3 7 3 54.6586 42.2173 0.5000 0.0000 0.3706 0.0000 1.3157 - 1 7 3 89.0446 31.3538 3.2706 0.0000 2.2596 0.0000 1.1575 - 1 3 7 88.1962 49.8841 9.8946 0.0000 3.6749 0.0000 1.1000 - 3 1 7 105.7527 28.9984 9.4291 0.0000 -0.4379 0.0000 1.1000 - 2 3 7 83.3202 43.6629 6.3865 0.0000 2.9392 0.0000 1.1266 - 2 7 3 32.0466 49.7995 4.1312 0.5000 1.4682 0.0000 1.1000 - 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 2 7 7 180.0000 -25.0000 20.0057 0.0000 1.4000 0.0000 1.1000 - 7 2 8 0.0000 35.0000 3.0000 0.0000 0.0000 0.0000 1.0400 - 5 3 7 70.0000 10.0000 1.0000 0.0000 0.1000 0.0000 2.8838 - 1 9 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711 - 1 1 9 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298 - 9 1 9 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667 - 1 9 9 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665 - 3 9 3 49.6374 27.4219 1.6709 0.0000 0.0369 0.0000 2.5673 - 3 3 9 90.0000 31.1442 5.0000 0.0000 0.5686 0.0000 2.0931 - 9 3 9 42.4507 5.2354 0.5469 0.0000 1.5478 0.0000 1.0400 - 3 9 9 39.2561 2.4303 3.7193 0.0000 0.8924 0.0000 1.9950 - 2 9 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693 - 2 2 9 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404 - 9 2 9 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931 - 2 9 9 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660 - 2 9 9 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004 - 1 9 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000 - 1 2 9 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138 - 2 1 9 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000 - 2 3 9 29.3808 16.2484 2.5832 0.5000 0.0100 0.0000 1.9017 - 1 9 3 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 1 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 2 9 0.0000 7.1233 1.9895 0.5000 0.3233 0.0000 1.1000 - 55 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000 - 1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000 - 2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 0.0000 0.0000 - 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000 - 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000 - 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000 - 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000 - 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000 - 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000 - 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000 - 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000 - 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000 - 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000 - 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000 - 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000 - 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000 - 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000 - 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 - 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000 - 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 - 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 - 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 - 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000 - 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000 - 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000 - 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000 - 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000 - 0 5 5 0 -0.0555 -5.0000 0.1515 -2.2056 0.0000 0.0000 0.0000 - 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1 1 1 6 0.5000 0.1000 0.4683 -11.5274 -1.7255 0.0000 0.0000 - 2 1 1 6 0.0000 49.3871 0.2000 -10.5765 -1.7255 0.0000 0.0000 - 6 1 1 6 -0.5000 95.4727 -0.2080 -4.8579 -1.7255 0.0000 0.0000 - 0 1 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 - 0 6 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 - 2 3 7 7 0.0000 0.0100 0.0100 -5.2275 0.0000 0.0000 0.0000 - 2 3 3 7 2.5000 8.9261 2.0000 -2.5710 -1.0000 0.0000 0.0000 - 7 3 3 7 1.8548 50.0000 0.0100 -4.2239 -1.0000 0.0000 0.0000 - 2 3 1 7 0.0654 10.5105 0.0100 -4.7886 -1.0000 0.0000 0.0000 - 1 1 1 7 0.5732 40.5542 0.7425 -3.6935 0.0000 0.0000 0.0000 - 7 1 1 7 -1.0102 40.4890 0.0100 -3.4787 0.0000 0.0000 0.0000 - 2 1 1 7 2.5000 50.0000 2.0000 -7.0766 0.0000 0.0000 0.0000 - 2 3 5 3 2.5000 2.5000 0.2237 -10.0000 -1.0000 0.0000 0.0000 - 0 3 5 0 -2.5000 50.0000 -0.5000 -10.0000 -1.0000 0.0000 0.0000 - 1 1 1 9 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000 - 9 1 1 9 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000 - 2 1 1 9 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000 - 2 1 9 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000 - 1 1 9 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 - 1 1 9 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 - 9 3 3 9 0.0509 30.0000 0.5000 -4.0000 0.0000 0.0000 0.0000 - 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1845 -2.3549 3.0582 19.1627 - 3 2 4 1.6658 -3.8907 3.0582 19.1627 - 4 2 3 1.8738 -3.5421 3.0582 19.1627 - 4 2 4 1.8075 -4.1846 3.0582 19.1627 - 3 2 5 1.5000 -2.0000 3.0582 19.1627 - 4 2 5 1.5000 -2.0000 3.0582 19.1627 - 5 2 3 1.5000 -2.0000 3.0582 19.1627 - 5 2 4 1.5000 -2.0000 3.0582 19.1627 - 5 2 5 1.5000 -2.0000 3.0582 19.1627 diff --git a/examples/reax/Fluorographene/in.FC b/examples/reax/Fluorographene/in.FC deleted file mode 100644 index 3bef79b25d..0000000000 --- a/examples/reax/Fluorographene/in.FC +++ /dev/null @@ -1,34 +0,0 @@ -# REAX potential for Nitroamines system -# ..... - -dimension 3 -boundary p p p -units real - -atom_style charge -read_data data.FC - -pair_style reax/c NULL -pair_coeff * * ffield.reax.FC 1 6 -neighbor 2. bin -neigh_modify every 10 delay 0 check no -fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c - -fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 -timestep 0.2 -thermo_style custom step temp epair etotal press -thermo 5000 -dump 4 all xyz 5000 dumpnpt.xyz -run 50000 -unfix 1 - -fix 1 all nvt temp 100.0 100.0 100.0 - -thermo_style custom step temp epair etotal press -thermo 5000 -timestep 0.2 - -#dump 5 all xyz 5000 dumpnvt.xyz -#dump 6 all custom 5000 dumpidtype.dat id type x y z - -run 1000000 diff --git a/examples/reax/Fluorographene/log.FC b/examples/reax/Fluorographene/log.FC deleted file mode 100644 index 2365eddcaf..0000000000 --- a/examples/reax/Fluorographene/log.FC +++ /dev/null @@ -1,290 +0,0 @@ -LAMMPS (20 Apr 2012) -# REAX potential for Nitroamines system -# ..... -dimension 3 -boundary p p p -units real - -atom_style charge -read_data data.FC - orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) - 2 by 2 by 1 MPI processor grid - 17280 atoms - -pair_style reax/c NULL -pair_coeff * * ffield.reax.FC 1 6 -neighbor 2. bin -neigh_modify every 10 delay 0 check no -fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c - -fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 -timestep 0.2 -thermo_style custom step temp epair etotal press -thermo 5000 -dump 4 all xyz 5000 dumpnpt.xyz -run 50000 -Memory usage per processor = 17.0814 Mbytes -Step Temp E_pair TotEng Press - 0 0 -808778.59 -808778.59 58533.588 - 5000 105.0976 -2288632.1 -2283219 -1218.696 - 10000 105.39426 -2289006.6 -2283578.2 68.009087 - 15000 98.48711 -2289197.9 -2284125.2 -54.054399 - 20000 98.533028 -2289017.9 -2283942.9 -227.39798 - 25000 100.18985 -2289123 -2283962.7 -153.66846 - 30000 98.309393 -2289116.6 -2284053.1 -703.29889 - 35000 99.787535 -2289182.5 -2284042.9 335.48426 - 40000 101.77175 -2289078.6 -2283836.8 -520.94317 - 45000 101.67788 -2289091.4 -2283854.5 94.495971 - 50000 100.34001 -2289108.8 -2283940.7 556.19254 -Loop time of 59536 on 4 procs for 50000 steps with 17280 atoms - -Pair time (%) = 49797.2 (83.6422) -Neigh time (%) = 120.404 (0.202237) -Comm time (%) = 1688.07 (2.83538) -Outpt time (%) = 0.322857 (0.000542289) -Other time (%) = 7930 (13.3197) - -Nlocal: 4320 ave 4320 max 4320 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3012 ave 3012 max 3012 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 772466 ave 772473 max 772454 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 3089866 -Ave neighs/atom = 178.812 -Neighbor list builds = 5000 -Dangerous builds = 0 -unfix 1 - -fix 1 all nvt temp 100.0 100.0 100.0 - -thermo_style custom step temp epair etotal press -thermo 5000 -timestep 0.2 - -dump 5 all xyz 5000 dumpnvt.xyz -dump 6 all custom 5000 dumpidtype.dat id type x y z -run 1000000 -Memory usage per processor = 18.3439 Mbytes -Step Temp E_pair TotEng Press - 50000 100.34001 -2289108.8 -2283940.7 556.19247 - 55000 99.416793 -2289167.9 -2284047.4 -332.9324 - 60000 100.50397 -2289127.6 -2283951.1 -279.46819 - 65000 99.627748 -2289239.7 -2284108.3 264.83754 - 70000 100.09179 -2289156.9 -2284001.7 283.15003 - 75000 99.875249 -2289152 -2284007.9 -16.141953 - 80000 99.746136 -2289171.6 -2284034.2 -391.23881 - 85000 100.55434 -2289118.1 -2283939 32.494191 - 90000 101.08317 -2289200.4 -2283994.1 41.698279 - 95000 99.73164 -2289207.2 -2284070.5 -32.731004 - 100000 98.922918 -2289131.1 -2284036.1 -187.36699 - 105000 100.8282 -2289178.8 -2283985.6 -532.85003 - 110000 100.40163 -2289147.2 -2283976 21.598 - 115000 99.701975 -2289190.6 -2284055.4 -140.04817 - 120000 100.41641 -2289173.6 -2284001.6 205.72112 - 125000 100.44139 -2289179.7 -2284006.5 206.25445 - 130000 99.819955 -2289225.9 -2284084.6 -138.45441 - 135000 99.989518 -2289151.6 -2284001.6 121.26523 - 140000 100.33212 -2289261.9 -2284094.3 259.81714 - 145000 99.822641 -2289165.7 -2284024.3 44.828884 - 150000 100.20695 -2289141.3 -2283980.1 548.07596 - 155000 99.193961 -2289159.5 -2284050.4 -21.75754 - 160000 100.07107 -2289156.5 -2284002.3 242.30129 - 165000 100.06015 -2289162.1 -2284008.5 -156.84727 - 170000 100.10577 -2289185.5 -2284029.6 173.1503 - 175000 100.62101 -2289182.9 -2284000.4 -297.50872 - 180000 99.650485 -2289198.6 -2284066.1 -374.0191 - 185000 101.35155 -2289125.4 -2283905.3 -490.44905 - 190000 99.707059 -2289166.7 -2284031.3 -174.61196 - 195000 99.855321 -2289177 -2284033.9 -232.63272 - 200000 100.2703 -2289169.9 -2284005.4 -276.87644 - 205000 98.940474 -2289193.4 -2284097.4 420.46772 - 210000 99.26387 -2289142.9 -2284030.2 263.61276 - 215000 100.32931 -2289108.6 -2283941 -32.842414 - 220000 99.978037 -2289207.4 -2284057.9 -194.82755 - 225000 98.108737 -2289149.7 -2284096.5 -281.95994 - 230000 99.351811 -2289118.2 -2284001.1 -14.058216 - 235000 99.240306 -2289191.6 -2284080.2 149.41103 - 240000 99.499952 -2289192.2 -2284067.4 184.20862 - 245000 101.07539 -2289190.8 -2283984.8 193.30381 - 250000 100.24212 -2289161.3 -2283998.3 178.569 - 255000 98.919758 -2289165.7 -2284070.8 180.97666 - 260000 99.908209 -2289179.1 -2284033.2 -278.71373 - 265000 100.16467 -2289151.8 -2283992.8 615.57204 - 270000 100.36053 -2289169.6 -2284000.5 237.40315 - 275000 99.613064 -2289156.8 -2284026.2 -167.03489 - 280000 99.337512 -2289155.6 -2284039.2 -460.50444 - 285000 99.603881 -2289120.9 -2283990.8 168.46413 - 290000 99.230635 -2289149.8 -2284038.8 236.29674 - 295000 100.5619 -2289167.1 -2283987.6 -491.75014 - 300000 99.385656 -2289154.1 -2284035.2 -363.13885 - 305000 99.409417 -2289164.9 -2284044.7 -456.90806 - 310000 100.75824 -2289213.4 -2284023.8 203.08587 - 315000 100.78626 -2289176.9 -2283985.9 41.744902 - 320000 100.25401 -2289219.1 -2284055.5 430.29767 - 325000 101.56439 -2289166.9 -2283935.8 610.22112 - 330000 100.62069 -2289175.5 -2283993 -308.79282 - 335000 100.03494 -2289179.7 -2284027.3 -19.121724 - 340000 100.63677 -2289182.9 -2283999.5 -359.81208 - 345000 99.002697 -2289195.8 -2284096.6 -102.86569 - 350000 100.07818 -2289134.5 -2283979.9 193.88032 - 355000 100.77074 -2289149.8 -2283959.5 -14.609585 - 360000 100.25801 -2289183.9 -2284020.1 -270.9849 - 365000 100.25521 -2289152 -2283988.4 -33.580429 - 370000 99.926977 -2289227.6 -2284080.8 -56.959224 - 375000 100.52818 -2289146.6 -2283968.9 95.336143 - 380000 100.17047 -2289169.5 -2284010.2 -319.60451 - 385000 100.19534 -2289133.1 -2283972.5 -185.26643 - 390000 100.37924 -2289169.4 -2283999.4 19.242318 - 395000 99.460734 -2289191.3 -2284068.5 292.93652 - 400000 99.841037 -2289160.4 -2284018 -17.787578 - 405000 98.877335 -2289142.3 -2284049.6 -113.26882 - 410000 99.758567 -2289193.3 -2284055.2 25.540041 - 415000 100.04879 -2289146.6 -2283993.5 297.2552 - 420000 98.860832 -2289141.1 -2284049.2 -226.78167 - 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625000 99.669776 -2289176.3 -2284042.8 -704.60088 - 630000 99.668644 -2289131.4 -2283997.9 603.20455 - 635000 99.901813 -2289254.1 -2284108.6 838.87745 - 640000 100.68622 -2289161.3 -2283975.4 255.49128 - 645000 98.7539 -2289179.7 -2284093.3 188.41285 - 650000 100.18794 -2289157.6 -2283997.3 230.27604 - 655000 99.407055 -2289212.4 -2284092.4 -679.0743 - 660000 100.1511 -2289166.3 -2284008 -162.65176 - 665000 99.199467 -2289187.6 -2284078.2 220.51682 - 670000 99.876032 -2289158.3 -2284014.2 -230.99807 - 675000 100.13446 -2289179.1 -2284021.6 -373.43881 - 680000 99.456188 -2289166.9 -2284044.4 -71.038496 - 685000 101.28607 -2289175.6 -2283958.9 134.49528 - 690000 101.03888 -2289224.9 -2284020.8 -458.83318 - 695000 99.905801 -2289178.8 -2284033.1 274.12883 - 700000 99.776278 -2289085.1 -2283946.1 -52.026505 - 705000 100.02389 -2289170.9 -2284019.1 -109.95434 - 710000 99.61194 -2289258 -2284127.4 132.01881 - 715000 99.933182 -2289148.8 -2284001.7 194.38882 - 720000 99.631604 -2289228.9 -2284097.3 314.22911 - 725000 100.46146 -2289227.7 -2284053.4 82.342287 - 730000 100.36883 -2289112.2 -2283942.7 -141.39062 - 735000 99.872899 -2289187.7 -2284043.7 -136.26692 - 740000 99.646181 -2289234.5 -2284102.2 -85.24176 - 745000 100.14716 -2289162.3 -2284004.2 -379.152 - 750000 99.855733 -2289168.9 -2284025.8 -370.16318 - 755000 99.553418 -2289200.3 -2284072.8 6.5422998 - 760000 100.73939 -2289185.7 -2283997.1 304.13498 - 765000 99.634485 -2289163.5 -2284031.8 103.85227 - 770000 98.884018 -2289141.5 -2284048.5 521.35756 - 775000 99.845631 -2289160.7 -2284018.1 -372.38623 - 780000 99.85652 -2289157.3 -2284014.2 -87.209706 - 785000 100.47747 -2289139.1 -2283964 -226.03012 - 790000 100.19758 -2289168.3 -2284007.5 765.9905 - 795000 100.69522 -2289153 -2283966.7 -103.91121 - 800000 100.13307 -2289201.3 -2284043.9 29.686574 - 805000 100.3382 -2289156.2 -2283988.3 -170.0457 - 810000 99.081858 -2289133.1 -2284029.8 -27.939572 - 815000 101.20011 -2289131.7 -2283919.4 -13.871151 - 820000 99.436937 -2289167.4 -2284045.9 52.83935 - 825000 101.11109 -2289152.1 -2283944.3 -90.776527 - 830000 100.06802 -2289183.6 -2284029.6 -50.332039 - 835000 100.95845 -2289191.7 -2283991.8 512.51532 - 840000 101.07462 -2289144.3 -2283938.4 -609.14046 - 845000 99.117372 -2289151.5 -2284046.4 215.18197 - 850000 101.42711 -2289111.4 -2283887.3 198.2651 - 855000 100.13874 -2289219.2 -2284061.5 -101.56708 - 860000 100.0713 -2289177.8 -2284023.6 -258.52103 - 865000 99.901411 -2289175.3 -2284029.8 -311.07755 - 870000 100.05715 -2289194.2 -2284040.7 -93.908292 - 875000 99.94302 -2289106.9 -2283959.3 -188.1219 - 880000 100.36712 -2289221 -2284051.5 372.38133 - 885000 99.719392 -2289170.4 -2284034.3 284.31873 - 890000 99.886141 -2289193.7 -2284049 -179.31915 - 895000 100.08584 -2289194.1 -2284039.1 -173.91457 - 900000 99.290024 -2289147.8 -2284033.9 -18.996504 - 905000 99.187734 -2289178.3 -2284069.6 178.87563 - 910000 101.38738 -2289158.4 -2283936.4 441.08922 - 915000 100.7167 -2289231.3 -2284043.8 268.01755 - 920000 100.26661 -2289142.6 -2283978.3 -511.94455 - 925000 100.18653 -2289189.9 -2284029.8 559.46306 - 930000 100.15348 -2289151.7 -2283993.3 -207.333 - 935000 100.22696 -2289170.5 -2284008.3 164.10594 - 940000 99.847175 -2289191.2 -2284048.6 118.98695 - 945000 100.87876 -2289154.5 -2283958.7 -22.134492 - 950000 100.39875 -2289194.7 -2284023.6 37.925461 - 955000 99.637623 -2289240.3 -2284108.4 334.08371 - 960000 100.31831 -2289143.9 -2283977 4.9524388 - 965000 100.72699 -2289168.2 -2283980.2 -84.273319 - 970000 99.086475 -2289174.3 -2284070.8 -24.948104 - 975000 100.1073 -2289107.8 -2283951.7 5.4029565 - 980000 100.31595 -2289203.7 -2284036.9 32.104294 - 985000 100.53494 -2289111.9 -2283933.8 -102.74797 - 990000 99.806334 -2289189.5 -2284049 -38.504257 - 995000 100.93534 -2289192.7 -2283993.9 -667.71394 - 1000000 99.611 -2289154.4 -2284023.9 200.78107 - 1005000 100.29646 -2289196.7 -2284030.9 233.2125 - 1010000 100.14351 -2289119.1 -2283961.2 157.94143 - 1015000 99.814377 -2289201.1 -2284060.2 -711.3721 - 1020000 99.43908 -2289105.7 -2283984 -67.542151 - 1025000 99.539063 -2289191.2 -2284064.4 158.09411 - 1030000 99.857978 -2289141 -2283997.8 693.87912 - 1035000 100.22471 -2289135.8 -2283973.6 -63.089985 - 1040000 98.671274 -2289135.9 -2284053.8 -464.78354 - 1045000 100.86008 -2289106.7 -2283911.9 -454.34847 - 1050000 99.836464 -2289205.9 -2284063.8 -76.851622 -Loop time of 1.18324e+06 on 4 procs for 1000000 steps with 17280 atoms - -Pair time (%) = 989104 (83.593) -Neigh time (%) = 2409.21 (0.203611) -Comm time (%) = 33773.7 (2.85434) -Outpt time (%) = 20.251 (0.00171149) -Other time (%) = 157931 (13.3474) - -Nlocal: 4320 ave 4320 max 4320 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3011.75 ave 3012 max 3011 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 772407 ave 772439 max 772380 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 3089629 -Ave neighs/atom = 178.798 -Neighbor list builds = 100000 -Dangerous builds = 0 From 796c42ceb427a285c8a173984f73606c28a08cce Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:06:59 +0000 Subject: [PATCH 10/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11357 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/FC/README | 13 + examples/reax/FC/data.FC | 17296 ++++++++++++++++++++++++++++++ examples/reax/FC/dumpnpt.xyz | 17282 +++++++++++++++++++++++++++++ examples/reax/FC/ffield.reax.FC | 361 + examples/reax/FC/in.FC | 34 + examples/reax/FC/log.FC | 290 + examples/reax/FC/log.cite | 15 + examples/reax/FC/log.lammps | 18 + 8 files changed, 35309 insertions(+) create mode 100644 examples/reax/FC/README create mode 100644 examples/reax/FC/data.FC create mode 100644 examples/reax/FC/dumpnpt.xyz create mode 100644 examples/reax/FC/ffield.reax.FC create mode 100644 examples/reax/FC/in.FC create mode 100644 examples/reax/FC/log.FC create mode 100644 examples/reax/FC/log.cite create mode 100644 examples/reax/FC/log.lammps diff --git a/examples/reax/FC/README b/examples/reax/FC/README new file mode 100644 index 0000000000..d10b58dd8f --- /dev/null +++ b/examples/reax/FC/README @@ -0,0 +1,13 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +F/C/H + The follow information is reproduced from: + + "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)." + + - The ReaxFF force field parameters have been fit + to a large quantum mechanics (QM) training set containing + monolayer of fluorographene at various temperature. diff --git a/examples/reax/FC/data.FC b/examples/reax/FC/data.FC new file mode 100644 index 0000000000..56bdf2fda3 --- /dev/null +++ b/examples/reax/FC/data.FC @@ -0,0 +1,17296 @@ +flourographene-graphane data file + +17280 atoms + +2 atom types + + -82.62 82.62 xlo xhi + -79.5011 79.5011 ylo yhi + -50 50 zlo zhi +Masses + + 1 12.000 + 2 18.99 + +Atoms + +1 1 0 -81.854998 -78.838621 0 +2 2 0 -81.854998 -78.838621 1.37 +3 1 0 -78.794999 -78.838621 0 +4 2 0 -78.794999 -78.838621 -1.37 +5 1 0 -77.264999 -78.838621 0 +6 2 0 -77.264999 -78.838621 1.37 +7 1 0 -74.204999 -78.838621 0 +8 2 0 -74.204999 -78.838621 -1.37 +9 1 0 -72.674999 -78.838621 0 +10 2 0 -72.674999 -78.838621 1.37 +11 1 0 -69.614999 -78.838621 0 +12 2 0 -69.614999 -78.838621 -1.37 +13 1 0 -68.084999 -78.838621 0 +14 2 0 -68.084999 -78.838621 1.37 +15 1 0 -65.024999 -78.838621 0 +16 2 0 -65.024999 -78.838621 -1.37 +17 1 0 -63.494999 -78.838621 0 +18 2 0 -63.494999 -78.838621 1.37 +19 1 0 -60.434999 -78.838621 0 +20 2 0 -60.434999 -78.838621 -1.37 +21 1 0 -58.904999 -78.838621 0 +22 2 0 -58.904999 -78.838621 1.37 +23 1 0 -55.844999 -78.838621 0 +24 2 0 -55.844999 -78.838621 -1.37 +25 1 0 -54.314999 -78.838621 0 +26 2 0 -54.314999 -78.838621 1.37 +27 1 0 -51.254999 -78.838621 0 +28 2 0 -51.254999 -78.838621 -1.37 +29 1 0 -49.724999 -78.838621 0 +30 2 0 -49.724999 -78.838621 1.37 +31 1 0 -46.664999 -78.838621 0 +32 2 0 -46.664999 -78.838621 -1.37 +33 1 0 -45.134999 -78.838621 0 +34 2 0 -45.134999 -78.838621 1.37 +35 1 0 -42.074999 -78.838621 0 +36 2 0 -42.074999 -78.838621 -1.37 +37 1 0 -40.544999 -78.838621 0 +38 2 0 -40.544999 -78.838621 1.37 +39 1 0 -37.484999 -78.838621 0 +40 2 0 -37.484999 -78.838621 -1.37 +41 1 0 -35.954999 -78.838621 0 +42 2 0 -35.954999 -78.838621 1.37 +43 1 0 -32.894999 -78.838621 0 +44 2 0 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78.8386 -1.37 +1 71.91 78.8386 0 +2 71.91 78.8386 1.37 +1 74.97 78.8386 0 +2 74.97 78.8386 -1.37 +1 76.5 78.8386 0 +2 76.5 78.8386 1.37 +1 79.56 78.8386 0 +2 79.56 78.8386 -1.37 +1 81.09 78.8386 0 +2 81.09 78.8386 1.37 \ No newline at end of file diff --git a/examples/reax/FC/ffield.reax.FC b/examples/reax/FC/ffield.reax.FC new file mode 100644 index 0000000000..1b2db51002 --- /dev/null +++ b/examples/reax/FC/ffield.reax.FC @@ -0,0 +1,361 @@ +Reactive MD-force field: Ni/C (Mueller et al., 2009) + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3842 !Double bond/angle parameter: overcoord + 2.9294 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 10 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000 + 9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000 + 1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000 + -2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000 + 8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000 + -0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3878 0.1023 1.0903 1.0548 6.0000 + 10.5750 32.3923 4.0000 37.5000 116.0768 8.5000 7.5600 2.0000 + 0.9049 -1.0100 70.1357 2.7162 3.2532 0.0021 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000 + 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000 + 1.0433 13.7673 139.9837 2.1961 3.0696 2.7683 0.9745 0.0000 + -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000 + 9.9575 4.9055 4.0000 52.9998 112.1416 5.6210 8.2545 2.0000 + 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + F 1.2100 1.0000 18.9984 1.8601 0.1200 0.3000 -0.1000 7.0000 + 11.5000 7.5000 4.0000 9.2533 0.2000 9.0000 15.0000 0.0000 + -1.0000 35.0000 33.1268 6.9821 4.1799 1.0561 0.0000 0.0000 + -7.3000 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Pt 1.9820 2.0000 195.0800 2.0423 0.3309 0.3738 -1.0000 2.0000 + 12.3677 6.0083 2.0000 0.0000 0.0000 5.6538 6.2512 0.0000 + -1.0000 0.0000 142.6300 26.2350 3.2757 0.1586 0.8563 0.0000 + -13.0000 1.7934 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000 + Cl 1.8500 1.0000 35.4500 2.0155 0.2300 0.8218 -1.0000 7.0000 + 11.5000 8.1330 1.0000 0.0000 0.0000 8.5038 8.0852 0.0000 + -1.0000 0.0000 42.6300 6.2293 5.2294 0.1542 0.8563 0.0000 + -10.2080 2.9867 1.0338 1.0000 2.5791 0.0000 0.0000 0.0000 + Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000 + 12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000 + -1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000 + -3.7733 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 + 39 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108 + 0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000 + 1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499 + 12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000 + 2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062 + 6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000 + 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 + 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 + 3 3 200.0000 230.7321 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000 + 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000 + 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000 + 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000 + 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828 + 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000 + 2 3 163.1043 0.0000 0.0000 -0.4155 0.0000 1.0000 6.0000 0.3607 + 1.9380 1.0000 0.0000 0.0000 -0.0778 4.3082 0.0000 0.0000 + 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402 + 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000 + 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530 + 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000 + 2 5 136.1049 0.0000 0.0000 -0.4669 0.0000 1.0000 6.0000 0.3803 + 10.5730 1.0000 0.0000 1.0000 -0.1000 7.0000 1.0000 0.0000 + 3 5 165.3308 220.0000 40.0000 0.7131 -0.2406 1.0000 22.1005 0.2000 + 0.8027 -0.2748 8.3393 1.0000 -0.1043 5.6108 1.0000 0.0000 + 4 5 130.0000 180.0000 0.0000 0.5000 -0.2000 1.0000 40.0000 0.3000 + 0.4000 -0.2500 9.0000 1.0000 -0.1000 6.0000 1.0000 0.0000 + 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000 + 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000 + 1 6 237.8781 0.0000 0.0000 -0.7438 -0.5000 1.0000 35.0000 1.0460 + 3.6661 -0.2500 15.0000 1.0000 -0.0800 5.4719 1.0000 0.0000 + 2 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 + 12.3710 1.0000 0.0000 1.0000 -0.1008 8.5980 0.0000 0.0000 + 3 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 4 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 + 12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000 + 5 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 6 6 250.0765 0.0000 0.0000 0.2298 -0.3500 1.0000 25.0000 0.8427 + 0.1167 -0.2500 15.0000 1.0000 -0.1506 7.3516 1.0000 0.0000 + 6 7 -0.0100 0.0000 0.0000 0.9248 -0.3500 1.0000 35.0000 0.1231 + 0.3064 -0.2500 25.0000 1.0000 -0.1903 8.4146 1.0000 0.0000 + 1 7 164.4424 0.0000 0.0000 -0.0754 -0.2000 1.0000 16.0000 0.4351 + 0.9325 -0.2000 15.0000 1.0000 -0.1809 7.3578 1.0000 0.0000 + 2 7 158.0215 0.0000 0.0000 -0.2597 0.0000 1.0000 6.0000 0.2532 + 36.8276 1.0000 0.0000 1.0000 -0.0837 10.5233 0.0000 0.0000 + 3 7 184.0448 0.0000 0.0000 -0.6623 -0.2000 1.0000 16.0000 0.0151 + 0.6439 -0.2000 15.0000 1.0000 -0.1422 5.0000 1.0000 0.0000 + 4 7 183.3242 0.0000 0.0000 0.5441 -0.2000 1.0000 16.0000 0.6888 + -0.0634 -0.2000 15.0000 1.0000 -0.1558 5.0000 1.0000 0.0000 + 5 7 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 7 7 122.1369 0.0000 0.0000 -0.3578 -0.2000 0.0000 16.0000 0.2877 + 0.9897 -0.2000 15.0000 1.0000 -0.0853 5.4801 0.0000 0.0000 + 1 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 2 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 3 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 4 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 7 8 140.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 8 8 125.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 7.0000 0.0000 0.0000 + 1 9 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529 + 1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000 + 2 9 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256 + 0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000 + 3 9 118.6999 0.0000 0.0000 -0.1042 -0.2000 1.0000 16.0000 0.1724 + 0.8280 -0.2500 15.0000 1.0000 -0.1013 5.6326 1.0000 0.0000 + 9 9 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688 + 1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000 + 7 9 68.1705 0.0000 0.0000 0.9869 -0.2000 0.0000 16.0000 0.0100 + 0.2118 -0.2000 15.0000 1.0000 -0.2148 4.0000 0.0000 0.0000 + 21 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000 + 2 3 0.0299 1.3153 10.9102 0.9093 -1.0000 -1.0000 + 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000 + 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706 + 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363 + 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206 + 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 + 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 + 3 5 0.2250 1.7911 10.2423 1.4546 1.4011 -1.0000 + 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000 + 1 6 0.1071 1.6243 11.0402 1.3176 -1.0000 -1.0000 + 2 6 0.0431 1.7204 10.3632 0.5386 -1.0000 -1.0000 + 1 7 0.1204 1.6025 13.6892 1.8982 -1.0000 -1.0000 + 2 7 0.0920 1.6015 11.1362 1.7404 -1.0000 -1.0000 + 3 7 0.1042 2.0014 10.3651 1.5000 -1.0000 -1.0000 + 4 7 0.1000 2.0294 12.2593 1.5743 -1.0000 -1.0000 + 7 8 0.1847 2.1006 11.0261 1.7524 -1.0000 -1.0000 + 1 9 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000 + 2 9 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000 + 3 9 0.0504 1.7959 11.7893 1.4423 -1.0000 -1.0000 + 7 9 0.1919 2.1352 12.2879 1.8319 -1.0000 -1.0000 +107 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670 + 1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022 + 2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 7.5000 5.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 + 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 + 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880 + 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 + 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 + 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 + 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 + 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 + 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 + 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519 + 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 + 2 3 3 75.6935 25.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500 + 2 3 2 77.3619 4.8342 7.1628 0.0000 2.9933 0.0000 1.5948 + 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500 + 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500 + 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500 + 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500 + 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500 + 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500 + 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369 + 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369 + 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500 + 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 3 0.0000 4.4124 2.5758 0.0000 0.0000 0.0000 2.9884 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 15.0000 2.2970 0.0000 0.0000 0.0000 1.3268 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178 + 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453 + 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000 + 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000 + 1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830 + 2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000 + 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568 + 3 5 3 81.0957 22.5308 7.4511 -2.3089 2.8609 0.0000 2.0914 + 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 1 3 5 58.9977 36.2016 1.7948 0.0000 0.4304 0.0000 3.0000 + 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776 + 2 3 5 90.0000 17.5000 3.5000 0.0000 1.9770 0.0000 3.0000 + 1 1 6 74.0446 35.8484 6.6125 0.0000 0.9453 0.0000 3.0000 + 6 1 6 77.8443 49.0744 5.9913 0.0000 0.7835 0.0000 2.3020 + 1 6 1 0.0000 19.9962 3.2299 0.0000 2.1012 0.0000 1.1537 + 1 6 6 0.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.0400 + 6 1 2 69.6421 10.0000 2.0000 0.0000 1.0000 0.0000 1.0400 + 3 1 6 70.0000 35.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 5 1 6 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 1 1 7 47.5496 27.7661 4.1587 0.0000 0.1071 0.0000 2.7036 + 7 1 7 32.1368 20.4375 5.6452 0.0000 0.1000 0.0000 1.0500 + 1 7 7 45.9456 1.0000 0.2000 0.0000 0.9740 0.0000 2.9993 + 1 7 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937 + 2 1 7 31.8742 14.6779 8.0000 0.0000 0.1000 0.0000 1.5559 + 1 7 2 80.6353 1.0000 0.2000 0.5000 1.2901 0.0000 1.1404 + 1 2 7 0.0000 1.0000 0.3609 0.0000 0.2947 0.0000 2.6479 + 2 7 2 115.2319 50.0000 1.6748 0.0000 0.6983 0.0000 1.1000 + 2 2 7 0.0000 34.3910 1.7927 0.0000 -0.3560 0.0000 1.7376 + 3 2 7 0.0000 48.3620 2.0000 0.0000 1.0000 0.0000 1.2500 + 7 2 7 0.0000 15.2364 3.1423 0.0000 0.8301 0.0000 2.2363 + 2 7 7 88.3592 6.6793 5.5369 0.0000 1.2680 0.0000 1.2982 + 7 3 7 96.8452 15.9175 8.8644 0.0000 0.4997 0.0000 1.5295 + 3 7 7 94.9741 41.1348 2.2450 0.0000 0.1218 0.0000 1.9235 + 3 3 7 88.7743 46.3505 1.2281 0.0000 0.6601 0.0000 1.7101 + 3 7 3 54.6586 42.2173 0.5000 0.0000 0.3706 0.0000 1.3157 + 1 7 3 89.0446 31.3538 3.2706 0.0000 2.2596 0.0000 1.1575 + 1 3 7 88.1962 49.8841 9.8946 0.0000 3.6749 0.0000 1.1000 + 3 1 7 105.7527 28.9984 9.4291 0.0000 -0.4379 0.0000 1.1000 + 2 3 7 83.3202 43.6629 6.3865 0.0000 2.9392 0.0000 1.1266 + 2 7 3 32.0466 49.7995 4.1312 0.5000 1.4682 0.0000 1.1000 + 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 2 7 7 180.0000 -25.0000 20.0057 0.0000 1.4000 0.0000 1.1000 + 7 2 8 0.0000 35.0000 3.0000 0.0000 0.0000 0.0000 1.0400 + 5 3 7 70.0000 10.0000 1.0000 0.0000 0.1000 0.0000 2.8838 + 1 9 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711 + 1 1 9 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298 + 9 1 9 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667 + 1 9 9 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665 + 3 9 3 49.6374 27.4219 1.6709 0.0000 0.0369 0.0000 2.5673 + 3 3 9 90.0000 31.1442 5.0000 0.0000 0.5686 0.0000 2.0931 + 9 3 9 42.4507 5.2354 0.5469 0.0000 1.5478 0.0000 1.0400 + 3 9 9 39.2561 2.4303 3.7193 0.0000 0.8924 0.0000 1.9950 + 2 9 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693 + 2 2 9 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404 + 9 2 9 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931 + 2 9 9 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660 + 2 9 9 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004 + 1 9 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000 + 1 2 9 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138 + 2 1 9 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000 + 2 3 9 29.3808 16.2484 2.5832 0.5000 0.0100 0.0000 1.9017 + 1 9 3 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 1 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 2 9 0.0000 7.1233 1.9895 0.5000 0.3233 0.0000 1.1000 + 55 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000 + 1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000 + 2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 0.0000 0.0000 + 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000 + 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000 + 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000 + 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000 + 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000 + 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000 + 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000 + 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000 + 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000 + 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000 + 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000 + 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 + 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000 + 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000 + 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000 + 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000 + 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000 + 0 5 5 0 -0.0555 -5.0000 0.1515 -2.2056 0.0000 0.0000 0.0000 + 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 1 1 6 0.5000 0.1000 0.4683 -11.5274 -1.7255 0.0000 0.0000 + 2 1 1 6 0.0000 49.3871 0.2000 -10.5765 -1.7255 0.0000 0.0000 + 6 1 1 6 -0.5000 95.4727 -0.2080 -4.8579 -1.7255 0.0000 0.0000 + 0 1 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 + 0 6 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 + 2 3 7 7 0.0000 0.0100 0.0100 -5.2275 0.0000 0.0000 0.0000 + 2 3 3 7 2.5000 8.9261 2.0000 -2.5710 -1.0000 0.0000 0.0000 + 7 3 3 7 1.8548 50.0000 0.0100 -4.2239 -1.0000 0.0000 0.0000 + 2 3 1 7 0.0654 10.5105 0.0100 -4.7886 -1.0000 0.0000 0.0000 + 1 1 1 7 0.5732 40.5542 0.7425 -3.6935 0.0000 0.0000 0.0000 + 7 1 1 7 -1.0102 40.4890 0.0100 -3.4787 0.0000 0.0000 0.0000 + 2 1 1 7 2.5000 50.0000 2.0000 -7.0766 0.0000 0.0000 0.0000 + 2 3 5 3 2.5000 2.5000 0.2237 -10.0000 -1.0000 0.0000 0.0000 + 0 3 5 0 -2.5000 50.0000 -0.5000 -10.0000 -1.0000 0.0000 0.0000 + 1 1 1 9 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000 + 9 1 1 9 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000 + 2 1 1 9 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000 + 2 1 9 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000 + 1 1 9 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 + 1 1 9 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 + 9 3 3 9 0.0509 30.0000 0.5000 -4.0000 0.0000 0.0000 0.0000 + 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1845 -2.3549 3.0582 19.1627 + 3 2 4 1.6658 -3.8907 3.0582 19.1627 + 4 2 3 1.8738 -3.5421 3.0582 19.1627 + 4 2 4 1.8075 -4.1846 3.0582 19.1627 + 3 2 5 1.5000 -2.0000 3.0582 19.1627 + 4 2 5 1.5000 -2.0000 3.0582 19.1627 + 5 2 3 1.5000 -2.0000 3.0582 19.1627 + 5 2 4 1.5000 -2.0000 3.0582 19.1627 + 5 2 5 1.5000 -2.0000 3.0582 19.1627 diff --git a/examples/reax/FC/in.FC b/examples/reax/FC/in.FC new file mode 100644 index 0000000000..3bef79b25d --- /dev/null +++ b/examples/reax/FC/in.FC @@ -0,0 +1,34 @@ +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC 1 6 +neighbor 2. bin +neigh_modify every 10 delay 0 check no +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 +timestep 0.2 +thermo_style custom step temp epair etotal press +thermo 5000 +dump 4 all xyz 5000 dumpnpt.xyz +run 50000 +unfix 1 + +fix 1 all nvt temp 100.0 100.0 100.0 + +thermo_style custom step temp epair etotal press +thermo 5000 +timestep 0.2 + +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + +run 1000000 diff --git a/examples/reax/FC/log.FC b/examples/reax/FC/log.FC new file mode 100644 index 0000000000..2365eddcaf --- /dev/null +++ b/examples/reax/FC/log.FC @@ -0,0 +1,290 @@ +LAMMPS (20 Apr 2012) +# REAX potential for Nitroamines system +# ..... +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) + 2 by 2 by 1 MPI processor grid + 17280 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC 1 6 +neighbor 2. bin +neigh_modify every 10 delay 0 check no +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 +timestep 0.2 +thermo_style custom step temp epair etotal press +thermo 5000 +dump 4 all xyz 5000 dumpnpt.xyz +run 50000 +Memory usage per processor = 17.0814 Mbytes +Step Temp E_pair TotEng Press + 0 0 -808778.59 -808778.59 58533.588 + 5000 105.0976 -2288632.1 -2283219 -1218.696 + 10000 105.39426 -2289006.6 -2283578.2 68.009087 + 15000 98.48711 -2289197.9 -2284125.2 -54.054399 + 20000 98.533028 -2289017.9 -2283942.9 -227.39798 + 25000 100.18985 -2289123 -2283962.7 -153.66846 + 30000 98.309393 -2289116.6 -2284053.1 -703.29889 + 35000 99.787535 -2289182.5 -2284042.9 335.48426 + 40000 101.77175 -2289078.6 -2283836.8 -520.94317 + 45000 101.67788 -2289091.4 -2283854.5 94.495971 + 50000 100.34001 -2289108.8 -2283940.7 556.19254 +Loop time of 59536 on 4 procs for 50000 steps with 17280 atoms + +Pair time (%) = 49797.2 (83.6422) +Neigh time (%) = 120.404 (0.202237) +Comm time (%) = 1688.07 (2.83538) +Outpt time (%) = 0.322857 (0.000542289) +Other time (%) = 7930 (13.3197) + +Nlocal: 4320 ave 4320 max 4320 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3012 ave 3012 max 3012 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 772466 ave 772473 max 772454 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 3089866 +Ave neighs/atom = 178.812 +Neighbor list builds = 5000 +Dangerous builds = 0 +unfix 1 + +fix 1 all nvt temp 100.0 100.0 100.0 + +thermo_style custom step temp epair etotal press +thermo 5000 +timestep 0.2 + +dump 5 all xyz 5000 dumpnvt.xyz +dump 6 all custom 5000 dumpidtype.dat id type x y z +run 1000000 +Memory usage per processor = 18.3439 Mbytes +Step Temp E_pair TotEng Press + 50000 100.34001 -2289108.8 -2283940.7 556.19247 + 55000 99.416793 -2289167.9 -2284047.4 -332.9324 + 60000 100.50397 -2289127.6 -2283951.1 -279.46819 + 65000 99.627748 -2289239.7 -2284108.3 264.83754 + 70000 100.09179 -2289156.9 -2284001.7 283.15003 + 75000 99.875249 -2289152 -2284007.9 -16.141953 + 80000 99.746136 -2289171.6 -2284034.2 -391.23881 + 85000 100.55434 -2289118.1 -2283939 32.494191 + 90000 101.08317 -2289200.4 -2283994.1 41.698279 + 95000 99.73164 -2289207.2 -2284070.5 -32.731004 + 100000 98.922918 -2289131.1 -2284036.1 -187.36699 + 105000 100.8282 -2289178.8 -2283985.6 -532.85003 + 110000 100.40163 -2289147.2 -2283976 21.598 + 115000 99.701975 -2289190.6 -2284055.4 -140.04817 + 120000 100.41641 -2289173.6 -2284001.6 205.72112 + 125000 100.44139 -2289179.7 -2284006.5 206.25445 + 130000 99.819955 -2289225.9 -2284084.6 -138.45441 + 135000 99.989518 -2289151.6 -2284001.6 121.26523 + 140000 100.33212 -2289261.9 -2284094.3 259.81714 + 145000 99.822641 -2289165.7 -2284024.3 44.828884 + 150000 100.20695 -2289141.3 -2283980.1 548.07596 + 155000 99.193961 -2289159.5 -2284050.4 -21.75754 + 160000 100.07107 -2289156.5 -2284002.3 242.30129 + 165000 100.06015 -2289162.1 -2284008.5 -156.84727 + 170000 100.10577 -2289185.5 -2284029.6 173.1503 + 175000 100.62101 -2289182.9 -2284000.4 -297.50872 + 180000 99.650485 -2289198.6 -2284066.1 -374.0191 + 185000 101.35155 -2289125.4 -2283905.3 -490.44905 + 190000 99.707059 -2289166.7 -2284031.3 -174.61196 + 195000 99.855321 -2289177 -2284033.9 -232.63272 + 200000 100.2703 -2289169.9 -2284005.4 -276.87644 + 205000 98.940474 -2289193.4 -2284097.4 420.46772 + 210000 99.26387 -2289142.9 -2284030.2 263.61276 + 215000 100.32931 -2289108.6 -2283941 -32.842414 + 220000 99.978037 -2289207.4 -2284057.9 -194.82755 + 225000 98.108737 -2289149.7 -2284096.5 -281.95994 + 230000 99.351811 -2289118.2 -2284001.1 -14.058216 + 235000 99.240306 -2289191.6 -2284080.2 149.41103 + 240000 99.499952 -2289192.2 -2284067.4 184.20862 + 245000 101.07539 -2289190.8 -2283984.8 193.30381 + 250000 100.24212 -2289161.3 -2283998.3 178.569 + 255000 98.919758 -2289165.7 -2284070.8 180.97666 + 260000 99.908209 -2289179.1 -2284033.2 -278.71373 + 265000 100.16467 -2289151.8 -2283992.8 615.57204 + 270000 100.36053 -2289169.6 -2284000.5 237.40315 + 275000 99.613064 -2289156.8 -2284026.2 -167.03489 + 280000 99.337512 -2289155.6 -2284039.2 -460.50444 + 285000 99.603881 -2289120.9 -2283990.8 168.46413 + 290000 99.230635 -2289149.8 -2284038.8 236.29674 + 295000 100.5619 -2289167.1 -2283987.6 -491.75014 + 300000 99.385656 -2289154.1 -2284035.2 -363.13885 + 305000 99.409417 -2289164.9 -2284044.7 -456.90806 + 310000 100.75824 -2289213.4 -2284023.8 203.08587 + 315000 100.78626 -2289176.9 -2283985.9 41.744902 + 320000 100.25401 -2289219.1 -2284055.5 430.29767 + 325000 101.56439 -2289166.9 -2283935.8 610.22112 + 330000 100.62069 -2289175.5 -2283993 -308.79282 + 335000 100.03494 -2289179.7 -2284027.3 -19.121724 + 340000 100.63677 -2289182.9 -2283999.5 -359.81208 + 345000 99.002697 -2289195.8 -2284096.6 -102.86569 + 350000 100.07818 -2289134.5 -2283979.9 193.88032 + 355000 100.77074 -2289149.8 -2283959.5 -14.609585 + 360000 100.25801 -2289183.9 -2284020.1 -270.9849 + 365000 100.25521 -2289152 -2283988.4 -33.580429 + 370000 99.926977 -2289227.6 -2284080.8 -56.959224 + 375000 100.52818 -2289146.6 -2283968.9 95.336143 + 380000 100.17047 -2289169.5 -2284010.2 -319.60451 + 385000 100.19534 -2289133.1 -2283972.5 -185.26643 + 390000 100.37924 -2289169.4 -2283999.4 19.242318 + 395000 99.460734 -2289191.3 -2284068.5 292.93652 + 400000 99.841037 -2289160.4 -2284018 -17.787578 + 405000 98.877335 -2289142.3 -2284049.6 -113.26882 + 410000 99.758567 -2289193.3 -2284055.2 25.540041 + 415000 100.04879 -2289146.6 -2283993.5 297.2552 + 420000 98.860832 -2289141.1 -2284049.2 -226.78167 + 425000 100.00145 -2289137.5 -2283986.9 -74.078873 + 430000 99.749899 -2289201.6 -2284063.9 493.04322 + 435000 100.69482 -2289109.5 -2283923.2 -242.08487 + 440000 99.721 -2289135.9 -2283999.7 -339.64256 + 445000 99.855329 -2289168.2 -2284025.1 414.71118 + 450000 100.09249 -2289166.6 -2284011.3 335.08657 + 455000 98.758452 -2289202.9 -2284116.3 -119.71249 + 460000 99.174088 -2289104.6 -2283996.6 -283.15052 + 465000 99.718569 -2289224.7 -2284088.6 -712.30655 + 470000 100.24452 -2289183.4 -2284020.3 -239.99433 + 475000 100.53367 -2289189.8 -2284011.8 -115.71725 + 480000 100.40977 -2289170 -2283998.3 38.445946 + 485000 101.23619 -2289127.6 -2283913.4 698.56495 + 490000 99.459117 -2289150.8 -2284028.1 -262.96516 + 495000 100.39728 -2289177.4 -2284006.4 -394.59563 + 500000 99.116083 -2289226.6 -2284121.6 200.34486 + 505000 99.91431 -2289188 -2284041.9 17.588436 + 510000 100.85517 -2289131.7 -2283937.1 286.03491 + 515000 99.363117 -2289169.6 -2284051.8 -317.0282 + 520000 100.86159 -2289144.7 -2283949.8 143.76778 + 525000 99.465981 -2289118.8 -2283995.8 208.51559 + 530000 99.902705 -2289200 -2284054.5 -202.30181 + 535000 100.19354 -2289163.7 -2284003.2 -67.570941 + 540000 99.015537 -2289169.1 -2284069.3 48.8048 + 545000 100.14986 -2289172.7 -2284014.5 -336.9817 + 550000 100.17324 -2289179.4 -2284020 -29.17237 + 555000 99.880047 -2289197.7 -2284053.4 112.87965 + 560000 99.820275 -2289120 -2283978.7 -340.94746 + 565000 99.515083 -2289176.9 -2284051.3 -440.31154 + 570000 100.70354 -2289164.3 -2283977.5 206.5432 + 575000 100.32739 -2289230.1 -2284062.7 -241.43649 + 580000 99.754479 -2289133 -2283995.1 -81.028128 + 585000 98.964925 -2289186.6 -2284089.4 -374.98039 + 590000 100.0133 -2289180.4 -2284029.2 312.41873 + 595000 99.848595 -2289198.6 -2284055.9 234.43719 + 600000 99.683316 -2289128.8 -2283994.5 -148.53219 + 605000 100.37737 -2289138 -2283968.1 -7.3581291 + 610000 99.727059 -2289206 -2284069.5 94.994876 + 615000 99.982014 -2289153.4 -2284003.7 -241.07445 + 620000 99.979974 -2289171.3 -2284021.8 -360.06593 + 625000 99.669776 -2289176.3 -2284042.8 -704.60088 + 630000 99.668644 -2289131.4 -2283997.9 603.20455 + 635000 99.901813 -2289254.1 -2284108.6 838.87745 + 640000 100.68622 -2289161.3 -2283975.4 255.49128 + 645000 98.7539 -2289179.7 -2284093.3 188.41285 + 650000 100.18794 -2289157.6 -2283997.3 230.27604 + 655000 99.407055 -2289212.4 -2284092.4 -679.0743 + 660000 100.1511 -2289166.3 -2284008 -162.65176 + 665000 99.199467 -2289187.6 -2284078.2 220.51682 + 670000 99.876032 -2289158.3 -2284014.2 -230.99807 + 675000 100.13446 -2289179.1 -2284021.6 -373.43881 + 680000 99.456188 -2289166.9 -2284044.4 -71.038496 + 685000 101.28607 -2289175.6 -2283958.9 134.49528 + 690000 101.03888 -2289224.9 -2284020.8 -458.83318 + 695000 99.905801 -2289178.8 -2284033.1 274.12883 + 700000 99.776278 -2289085.1 -2283946.1 -52.026505 + 705000 100.02389 -2289170.9 -2284019.1 -109.95434 + 710000 99.61194 -2289258 -2284127.4 132.01881 + 715000 99.933182 -2289148.8 -2284001.7 194.38882 + 720000 99.631604 -2289228.9 -2284097.3 314.22911 + 725000 100.46146 -2289227.7 -2284053.4 82.342287 + 730000 100.36883 -2289112.2 -2283942.7 -141.39062 + 735000 99.872899 -2289187.7 -2284043.7 -136.26692 + 740000 99.646181 -2289234.5 -2284102.2 -85.24176 + 745000 100.14716 -2289162.3 -2284004.2 -379.152 + 750000 99.855733 -2289168.9 -2284025.8 -370.16318 + 755000 99.553418 -2289200.3 -2284072.8 6.5422998 + 760000 100.73939 -2289185.7 -2283997.1 304.13498 + 765000 99.634485 -2289163.5 -2284031.8 103.85227 + 770000 98.884018 -2289141.5 -2284048.5 521.35756 + 775000 99.845631 -2289160.7 -2284018.1 -372.38623 + 780000 99.85652 -2289157.3 -2284014.2 -87.209706 + 785000 100.47747 -2289139.1 -2283964 -226.03012 + 790000 100.19758 -2289168.3 -2284007.5 765.9905 + 795000 100.69522 -2289153 -2283966.7 -103.91121 + 800000 100.13307 -2289201.3 -2284043.9 29.686574 + 805000 100.3382 -2289156.2 -2283988.3 -170.0457 + 810000 99.081858 -2289133.1 -2284029.8 -27.939572 + 815000 101.20011 -2289131.7 -2283919.4 -13.871151 + 820000 99.436937 -2289167.4 -2284045.9 52.83935 + 825000 101.11109 -2289152.1 -2283944.3 -90.776527 + 830000 100.06802 -2289183.6 -2284029.6 -50.332039 + 835000 100.95845 -2289191.7 -2283991.8 512.51532 + 840000 101.07462 -2289144.3 -2283938.4 -609.14046 + 845000 99.117372 -2289151.5 -2284046.4 215.18197 + 850000 101.42711 -2289111.4 -2283887.3 198.2651 + 855000 100.13874 -2289219.2 -2284061.5 -101.56708 + 860000 100.0713 -2289177.8 -2284023.6 -258.52103 + 865000 99.901411 -2289175.3 -2284029.8 -311.07755 + 870000 100.05715 -2289194.2 -2284040.7 -93.908292 + 875000 99.94302 -2289106.9 -2283959.3 -188.1219 + 880000 100.36712 -2289221 -2284051.5 372.38133 + 885000 99.719392 -2289170.4 -2284034.3 284.31873 + 890000 99.886141 -2289193.7 -2284049 -179.31915 + 895000 100.08584 -2289194.1 -2284039.1 -173.91457 + 900000 99.290024 -2289147.8 -2284033.9 -18.996504 + 905000 99.187734 -2289178.3 -2284069.6 178.87563 + 910000 101.38738 -2289158.4 -2283936.4 441.08922 + 915000 100.7167 -2289231.3 -2284043.8 268.01755 + 920000 100.26661 -2289142.6 -2283978.3 -511.94455 + 925000 100.18653 -2289189.9 -2284029.8 559.46306 + 930000 100.15348 -2289151.7 -2283993.3 -207.333 + 935000 100.22696 -2289170.5 -2284008.3 164.10594 + 940000 99.847175 -2289191.2 -2284048.6 118.98695 + 945000 100.87876 -2289154.5 -2283958.7 -22.134492 + 950000 100.39875 -2289194.7 -2284023.6 37.925461 + 955000 99.637623 -2289240.3 -2284108.4 334.08371 + 960000 100.31831 -2289143.9 -2283977 4.9524388 + 965000 100.72699 -2289168.2 -2283980.2 -84.273319 + 970000 99.086475 -2289174.3 -2284070.8 -24.948104 + 975000 100.1073 -2289107.8 -2283951.7 5.4029565 + 980000 100.31595 -2289203.7 -2284036.9 32.104294 + 985000 100.53494 -2289111.9 -2283933.8 -102.74797 + 990000 99.806334 -2289189.5 -2284049 -38.504257 + 995000 100.93534 -2289192.7 -2283993.9 -667.71394 + 1000000 99.611 -2289154.4 -2284023.9 200.78107 + 1005000 100.29646 -2289196.7 -2284030.9 233.2125 + 1010000 100.14351 -2289119.1 -2283961.2 157.94143 + 1015000 99.814377 -2289201.1 -2284060.2 -711.3721 + 1020000 99.43908 -2289105.7 -2283984 -67.542151 + 1025000 99.539063 -2289191.2 -2284064.4 158.09411 + 1030000 99.857978 -2289141 -2283997.8 693.87912 + 1035000 100.22471 -2289135.8 -2283973.6 -63.089985 + 1040000 98.671274 -2289135.9 -2284053.8 -464.78354 + 1045000 100.86008 -2289106.7 -2283911.9 -454.34847 + 1050000 99.836464 -2289205.9 -2284063.8 -76.851622 +Loop time of 1.18324e+06 on 4 procs for 1000000 steps with 17280 atoms + +Pair time (%) = 989104 (83.593) +Neigh time (%) = 2409.21 (0.203611) +Comm time (%) = 33773.7 (2.85434) +Outpt time (%) = 20.251 (0.00171149) +Other time (%) = 157931 (13.3474) + +Nlocal: 4320 ave 4320 max 4320 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3011.75 ave 3012 max 3011 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 772407 ave 772439 max 772380 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 3089629 +Ave neighs/atom = 178.798 +Neighbor list builds = 100000 +Dangerous builds = 0 diff --git a/examples/reax/FC/log.cite b/examples/reax/FC/log.cite new file mode 100644 index 0000000000..e305724ccf --- /dev/null +++ b/examples/reax/FC/log.cite @@ -0,0 +1,15 @@ +This LAMMPS simulation made specific use of work described in the +following references. See http://lammps.sandia.gov/cite.html +for details. + +pair reax/c command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + diff --git a/examples/reax/FC/log.lammps b/examples/reax/FC/log.lammps new file mode 100644 index 0000000000..0639573f99 --- /dev/null +++ b/examples/reax/FC/log.lammps @@ -0,0 +1,18 @@ +LAMMPS (30 Jan 2014) +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 17280 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC 1 6 +ERROR: Non-existent ReaxFF type (../pair_reax_c.cpp:308) From a18390d61e704efccbcde9009cf67279cfc71a23 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:19:23 +0000 Subject: [PATCH 11/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11358 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MC/fix_gcmc.cpp | 6 +++--- src/POEMS/fix_poems.cpp | 1 - 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 5fe5882b7a..2dc3f73071 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -493,8 +493,8 @@ void FixGCMC::attempt_atomic_deletion() MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world); if (success_all) { + atom->natoms--; if (atom->tag_enable) { - atom->natoms--; if (atom->map_style) atom->map_init(); } atom->nghost = 0; @@ -560,8 +560,8 @@ void FixGCMC::attempt_atomic_insertion() MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world); if (success_all) { + atom->natoms++; if (atom->tag_enable) { - atom->natoms++; atom->tag_extend(); if (atom->map_style) atom->map_init(); } @@ -737,7 +737,7 @@ void FixGCMC::attempt_molecule_deletion() } else i++; } atom->natoms -= natoms_per_molecule; - atom->map_init(); + if (atom->map_style) atom->map_init(); atom->nghost = 0; comm->borders(); update_gas_atoms_list(); diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index 6c70966f68..e1cd2bae31 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -94,7 +94,6 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : int mapflag = 0; if (atom->map_style == 0) { mapflag = 1; - atom->map_style = 1; atom->map_init(); atom->map_set(); } From cafa5783095d632bf9cd524a087640f20e64da6c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:39:20 +0000 Subject: [PATCH 12/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11359 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/atom.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/atom.cpp b/src/atom.cpp index 5bb9d0680f..98d199a013 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -343,11 +343,14 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix) strcpy(atom_style,style); } - // if molecular system, atom IDs must be defined + // if molecular system: + // atom IDs must be defined + // force atom map to be created, style will reset by map_init() molecular = avec->molecular; if (molecular && tag_enable == 0) error->all(FLERR,"Atom IDs must be used for molecular systems"); + if (molecular) map_style = 1; } /* ---------------------------------------------------------------------- From b5b9910dba11dc52b6f0670752d4b42d989ee707 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:42:13 +0000 Subject: [PATCH 13/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11360 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/fix_qeq_reax.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 5fab443c79..94c6295878 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -646,7 +646,8 @@ int FixQEqReax::CG( double *b, double *x ) if (i >= imax && comm->me == 0) { char str[128]; - sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations at %d step",i,update->ntimestep); + sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations " + "at " BIGINT_FORMAT " step",i,update->ntimestep); error->warning(FLERR,str); } From 20631c3811de709022ac920b2e2842167f9299aa Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Jan 2014 22:43:24 +0000 Subject: [PATCH 14/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11361 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/reaxc_io_tools.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp index 7d3e9d52a2..b05a3fb8db 100644 --- a/src/USER-REAXC/reaxc_io_tools.cpp +++ b/src/USER-REAXC/reaxc_io_tools.cpp @@ -684,7 +684,7 @@ void Print_Native_GCells( reax_system *system ) fprintf( f, "\tatom list start: %d, end: %d\n\t", gc->str, gc->end ); for( l = gc->str; l < gc->end; ++l ) - fprintf( f, BIGINT_FORMAT, system->my_atoms[l].orig_id ); + fprintf( f, TAGINT_FORMAT, system->my_atoms[l].orig_id ); fprintf( f, "\n" ); } @@ -721,7 +721,7 @@ void Print_All_GCells( reax_system *system ) fprintf( f, "\tatom list start: %d, end: %d\n\t", gc->str, gc->end ); for( l = gc->str; l < gc->end; ++l ) - fprintf( f, BIGINT_FORMAT, system->my_atoms[l].orig_id ); + fprintf( f, TAGINT_FORMAT, system->my_atoms[l].orig_id ); fprintf( f, "\n" ); } From 1e28f6b2185c2e275403334fd9349c2deff62a44 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:07:38 +0000 Subject: [PATCH 15/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11362 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/gpu/Makefile.linux | 12 ++++++++++-- lib/gpu/Makefile.linux.double | 11 +++++++++++ lib/gpu/Makefile.linux_opencl | 6 ++++-- 3 files changed, 25 insertions(+), 4 deletions(-) diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index 773183caae..97a2f6912b 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -17,10 +17,18 @@ CUDA_ARCH = -arch=sm_21 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE -# system-specific settings, should match with LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG or LAMMPS_SMALLSMALL -LMP_INC = -DLAMMPS_BIGBIG +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +# precision for GPU calculations +# -D_SINGLE_SINGLE # Single precision for all calculations +# -D_DOUBLE_DOUBLE # Double precision for all calculations +# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double CUDA_PRECISION = -D_SINGLE_DOUBLE + CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) diff --git a/lib/gpu/Makefile.linux.double b/lib/gpu/Makefile.linux.double index e807e03cb5..1574cd9568 100644 --- a/lib/gpu/Makefile.linux.double +++ b/lib/gpu/Makefile.linux.double @@ -17,7 +17,18 @@ CUDA_ARCH = -arch=sm_21 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +# precision for GPU calculations +# -D_SINGLE_SINGLE # Single precision for all calculations +# -D_DOUBLE_DOUBLE # Double precision for all calculations +# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double + CUDA_PRECISION = -D_DOUBLE_DOUBLE + CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index 75b4ef4927..149da2a311 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -11,8 +11,10 @@ OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi # OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress # OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device -# system-specific settings, should match with LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL -LMP_INC = #-DLAMMPS_BIGBIG +# system-specific settings, should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG OCL_INC = -I/usr/local/cuda/include # Path to CL directory OCL_CPP = mpic++ $(DEFAULT_DEVICE) -O3 -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) From 64138f3433a29c8e8a18d0fda4467be5e8f16df3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:08:18 +0000 Subject: [PATCH 16/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11363 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/gpu/Makefile.linux_opencl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index 149da2a311..e635890778 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -11,7 +11,7 @@ OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi # OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress # OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device -# system-specific settings, should match LAMMPS Makefile +# this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL LMP_INC = -DLAMMPS_SMALLBIG From b9f719057825179c8905227111aa234a2430db8e Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:35:51 +0000 Subject: [PATCH 17/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11364 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/ewald_disp.cpp | 2927 +++++++++++++++++++------------------ src/KSPACE/ewald_disp.h | 335 ++--- 2 files changed, 1644 insertions(+), 1618 deletions(-) diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 2ffef5d5d7..13b520e3e8 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1,1453 +1,1474 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Pieter in 't Veld (SNL), Stan Moore (SNL) -------------------------------------------------------------------------- */ - -#include "mpi.h" -#include "string.h" -#include "stdio.h" -#include "stdlib.h" -#include "math.h" -#include "ewald_disp.h" -#include "math_vector.h" -#include "math_const.h" -#include "math_special.h" -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "pair.h" -#include "domain.h" -#include "memory.h" -#include "error.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace MathConst; -using namespace MathSpecial; - -#define SMALL 0.00001 - -enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h - -//#define DEBUG - -/* ---------------------------------------------------------------------- */ - -EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) -{ - if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command"); - - ewaldflag = dispersionflag = dipoleflag = 1; - accuracy_relative = fabs(force->numeric(FLERR,arg[0])); - - memset(function, 0, EWALD_NORDER*sizeof(int)); - kenergy = kvirial = NULL; - cek_local = cek_global = NULL; - ekr_local = NULL; - hvec = NULL; - kvec = NULL; - B = NULL; - first_output = 0; - energy_self_peratom = NULL; - virial_self_peratom = NULL; - nmax = 0; - q2 = 0; - b2 = 0; - M2 = 0; -} - -/* ---------------------------------------------------------------------- */ - -EwaldDisp::~EwaldDisp() -{ - deallocate(); - deallocate_peratom(); - delete [] ekr_local; - delete [] B; -} - -/* --------------------------------------------------------------------- */ - -void EwaldDisp::init() -{ - nkvec = nkvec_max = nevec = nevec_max = 0; - nfunctions = nsums = sums = 0; - nbox = -1; - bytes = 0.0; - - if (!comm->me) { - if (screen) fprintf(screen,"EwaldDisp initialization ...\n"); - if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); - } - - triclinic_check(); - if (domain->dimension == 2) - error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); - if (slabflag == 0 && domain->nonperiodic > 0) - error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp"); - if (slabflag == 1) { - if (domain->xperiodic != 1 || domain->yperiodic != 1 || - domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) - error->all(FLERR,"Incorrect boundaries with slab EwaldDisp"); - } - - scale = 1.0; - mumurd2e = force->qqrd2e; - dielectric = force->dielectric; - - int tmp; - Pair *pair = force->pair; - int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL; - double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL; - if (!(ptr||cutoff)) - error->all(FLERR,"KSpace style is incompatible with Pair style"); - int ewald_order = ptr ? *((int *) ptr) : 1<<1; - int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC; - memset(function, 0, EWALD_NFUNCS*sizeof(int)); - for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order - if (ewald_order&(1<all(FLERR, - "Unsupported mixing rule in kspace_style ewald/disp"); - default: - error->all(FLERR,"Unsupported order in kspace_style ewald/disp"); - } - nfunctions += function[k] = 1; - nsums += n[k]; - } - - if (!gewaldflag) g_ewald = 0.0; - pair->init(); // so B is defined - init_coeffs(); - init_coeff_sums(); - - double qsum, qsqsum, bsbsum; - qsum = qsqsum = bsbsum = 0.0; - if (function[0]) { - qsum = sum[0].x; - qsqsum = sum[0].x2; - } - - // turn off coulombic if no charge - - if (function[0] && qsqsum == 0.0) { - function[0] = 0; - nfunctions -= 1; - nsums -= 1; - } - - if (function[1]) bsbsum = sum[1].x2; - if (function[2]) bsbsum = sum[2].x2; - - if (function[3]) M2 = sum[9].x2; - - if (function[3] && strcmp(update->unit_style,"electron") == 0) - error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - - if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0) - error->all(FLERR,"Cannot use Ewald/disp solver " - "on system with no charge, dipole, or LJ particles"); - if (fabs(qsum) > SMALL && comm->me == 0) { - char str[128]; - sprintf(str,"System is not charge neutral, net charge = %g",qsum); - error->warning(FLERR,str); - } - - if (!function[1] && !function[2]) - dispersionflag = 0; - - if (!function[3]) - dipoleflag = 0; - - pair_check(); - - // set accuracy (force units) from accuracy_relative or accuracy_absolute - - if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; - else accuracy = accuracy_relative * two_charge_force; - - // setup K-space resolution - - q2 = qsqsum * force->qqrd2e / force->dielectric; - M2 *= mumurd2e / force->dielectric; - b2 = bsbsum; //Are these units right? - bigint natoms = atom->natoms; - - if (!gewaldflag) { - if (function[0]) { - g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); - if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); - else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); - } - else if (function[1] || function[2]) { - //Try Newton Solver - //Use old method to get guess - g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; - - double g_ewald_new = - NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),b2); - if (g_ewald_new > 0.0) g_ewald = g_ewald_new; - else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); - } else if (function[3]) { - //Try Newton Solver - //Use old method to get guess - g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; - double g_ewald_new = - NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),M2); - if (g_ewald_new > 0.0) g_ewald = g_ewald_new; - else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); - } - } - - if (!comm->me) { - if (screen) fprintf(screen, " G vector = %g\n", g_ewald); - if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald); - } - - g_ewald_6 = g_ewald; - deallocate_peratom(); - peratom_allocate_flag = 0; -} - -/* ---------------------------------------------------------------------- - adjust EwaldDisp coeffs, called initially and whenever volume has changed -------------------------------------------------------------------------- */ - -void EwaldDisp::setup() -{ - volume = shape_det(domain->h)*slab_volfactor; - memcpy(unit, domain->h_inv, sizeof(shape)); - shape_scalar_mult(unit, 2.0*MY_PI); - unit[2] /= slab_volfactor; - - // int nbox_old = nbox, nkvec_old = nkvec; - - if (accuracy >= 1) { - nbox = 0; - error->all(FLERR,"KSpace accuracy too low"); - } - - bigint natoms = atom->natoms; - double err; - int kxmax = 1; - int kymax = 1; - int kzmax = 1; - err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); - while (err > accuracy) { - kxmax++; - err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); - } - err = rms(kymax,domain->h[1],natoms,q2,b2,M2); - while (err > accuracy) { - kymax++; - err = rms(kymax,domain->h[1],natoms,q2,b2,M2); - } - err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); - while (err > accuracy) { - kzmax++; - err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); - } - nbox = MAX(kxmax,kymax); - nbox = MAX(nbox,kzmax); - double gsqxmx = unit[0]*unit[0]*kxmax*kxmax; - double gsqymx = unit[1]*unit[1]*kymax*kymax; - double gsqzmx = unit[2]*unit[2]*kzmax*kzmax; - gsqmx = MAX(gsqxmx,gsqymx); - gsqmx = MAX(gsqmx,gsqzmx); - gsqmx *= 1.00001; - - reallocate(); - coefficients(); - init_coeffs(); - init_coeff_sums(); - init_self(); - - if (!(first_output||comm->me)) { - first_output = 1; - if (screen) fprintf(screen, - " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); - if (logfile) fprintf(logfile, - " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); - } -} - -/* ---------------------------------------------------------------------- - compute RMS accuracy for a dimension -------------------------------------------------------------------------- */ - -double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) -{ - double value = 0.0; - - // Coulombic - - double g2 = g_ewald*g_ewald; - - value += 2.0*q2*g_ewald/prd * - sqrt(1.0/(MY_PI*km*natoms)) * - exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)); - - // Lennard-Jones - - double g7 = g2*g2*g2*g_ewald; - - value += 4.0*b2*g7/3.0 * - sqrt(1.0/(MY_PI*natoms)) * - (exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)) * - (MY_PI*km/(g_ewald*prd) + 1)); - - // dipole - - value += 8.0*MY_PI*M2/volume*g_ewald * - sqrt(2.0*MY_PI*km*km*km/(15.0*natoms)) * - exp(-pow(MY_PI*km/(g_ewald*prd),2.0)); - - return value; -} - -void EwaldDisp::reallocate() -{ - int ix, iy, iz; - int nkvec_max = nkvec; - vector h; - - nkvec = 0; - int *kflag = new int[(nbox+1)*(2*nbox+1)*(2*nbox+1)]; - int *flag = kflag; - - for (ix=0; ix<=nbox; ++ix) - for (iy=-nbox; iy<=nbox; ++iy) - for (iz=-nbox; iz<=nbox; ++iz) - if (!(ix||iy||iz)) *(flag++) = 0; - else if ((!ix)&&(iy<0)) *(flag++) = 0; - else if ((!(ix||iy))&&(iz<0)) *(flag++) = 0; // use symmetry - else { - h[0] = unit[0]*ix; - h[1] = unit[5]*ix+unit[1]*iy; - h[2] = unit[4]*ix+unit[3]*iy+unit[2]*iz; - if ((*(flag++) = h[0]*h[0]+h[1]*h[1]+h[2]*h[2]<=gsqmx)) ++nkvec; - } - - if (nkvec>nkvec_max) { - deallocate(); // free memory - hvec = new hvector[nkvec]; // hvec - bytes += (nkvec-nkvec_max)*sizeof(hvector); - kvec = new kvector[nkvec]; // kvec - bytes += (nkvec-nkvec_max)*sizeof(kvector); - kenergy = new double[nkvec*nfunctions]; // kenergy - bytes += (nkvec-nkvec_max)*nfunctions*sizeof(double); - kvirial = new double[6*nkvec*nfunctions]; // kvirial - bytes += 6*(nkvec-nkvec_max)*nfunctions*sizeof(double); - cek_local = new complex[nkvec*nsums]; // cek_local - bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); - cek_global = new complex[nkvec*nsums]; // cek_global - bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); - nkvec_max = nkvec; - } - - flag = kflag; // create index and - kvector *k = kvec; // wave vectors - hvector *hi = hvec; - for (ix=0; ix<=nbox; ++ix) - for (iy=-nbox; iy<=nbox; ++iy) - for (iz=-nbox; iz<=nbox; ++iz) - if (*(flag++)) { - hi->x = unit[0]*ix; - hi->y = unit[5]*ix+unit[1]*iy; - (hi++)->z = unit[4]*ix+unit[3]*iy+unit[2]*iz; - k->x = ix+nbox; k->y = iy+nbox; (k++)->z = iz+nbox; } - - delete [] kflag; -} - - -void EwaldDisp::reallocate_atoms() -{ - if (eflag_atom || vflag_atom) - if (atom->nlocal > nmax) { - deallocate_peratom(); - allocate_peratom(); - nmax = atom->nmax; - } - - if ((nevec = atom->nmax*(2*nbox+1))<=nevec_max) return; - delete [] ekr_local; - ekr_local = new cvector[nevec]; - bytes += (nevec-nevec_max)*sizeof(cvector); - nevec_max = nevec; -} - - -void EwaldDisp::allocate_peratom() -{ - memory->create(energy_self_peratom, - atom->nmax,EWALD_NFUNCS,"ewald/n:energy_self_peratom"); - memory->create(virial_self_peratom, - atom->nmax,EWALD_NFUNCS,"ewald/n:virial_self_peratom"); -} - - -void EwaldDisp::deallocate_peratom() // free memory -{ - memory->destroy(energy_self_peratom); - memory->destroy(virial_self_peratom); -} - - -void EwaldDisp::deallocate() // free memory -{ - delete [] hvec; hvec = NULL; - delete [] kvec; kvec = NULL; - delete [] kenergy; kenergy = NULL; - delete [] kvirial; kvirial = NULL; - delete [] cek_local; cek_local = NULL; - delete [] cek_global; cek_global = NULL; -} - - -void EwaldDisp::coefficients() -{ - vector h; - hvector *hi = hvec, *nh; - double eta2 = 0.25/(g_ewald*g_ewald); - double b1, b2, expb2, h1, h2, c1, c2; - double *ke = kenergy, *kv = kvirial; - int func0 = function[0], func12 = function[1]||function[2], - func3 = function[3]; - - for (nh = (hi = hvec)+nkvec; hintypes; - - if (function[1]) { // geometric 1/r^6 - double **b = (double **) force->pair->extract("B",tmp); - delete [] B; - B = new double[n+1]; - bytes += (n+1)*sizeof(double); - for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i])); - } - if (function[2]) { // arithmetic 1/r^6 - double **epsilon = (double **) force->pair->extract("epsilon",tmp); - double **sigma = (double **) force->pair->extract("sigma",tmp); - double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; - double c[7] = { - 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; - - if (!(epsilon&&sigma)) - error->all( - FLERR,"Epsilon or sigma reference not set by pair style in ewald/n"); - for (int i=0; i<=n; ++i) { - eps_i = sqrt(epsilon[i][i]); - sigma_i = sigma[i][i]; - sigma_n = 1.0; - for (int j=0; j<7; ++j) { - *(bi++) = sigma_n*eps_i*c[j]; sigma_n *= sigma_i; - } - } - } -} - -void EwaldDisp::init_coeff_sums() -{ - if (sums) return; // calculated only once - sums = 1; - - Sum sum_local[EWALD_MAX_NSUMS]; - - memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum)); - if (function[0]) { // 1/r - double *q = atom->q, *qn = q+atom->nlocal; - for (double *i=q; itype, *ntype = type+atom->nlocal; - for (int *i=type; itype, *ntype = type+atom->nlocal; - for (int *i=type; imu) { // dipole - double *mu = atom->mu[0], *nmu = mu+4*atom->nlocal; - for (double *i = mu; i < nmu; i += 4) - sum_local[9].x2 += i[3]*i[3]; - } - MPI_Allreduce(sum_local, sum, 2*EWALD_MAX_NSUMS, MPI_DOUBLE, MPI_SUM, world); -} - - -void EwaldDisp::init_self() -{ - double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; - const double qscale = force->qqrd2e * scale; - - memset(energy_self, 0, EWALD_NFUNCS*sizeof(double)); // self energy - memset(virial_self, 0, EWALD_NFUNCS*sizeof(double)); - - if (function[0]) { // 1/r - virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*sum[0].x*sum[0].x; - energy_self[0] = sum[0].x2*qscale*g1/MY_PIS-virial_self[0]; - } - if (function[1]) { // geometric 1/r^6 - virial_self[1] = MY_PI*MY_PIS*g3/(6.0*volume)*sum[1].x*sum[1].x; - energy_self[1] = -sum[1].x2*g3*g3/12.0+virial_self[1]; - } - if (function[2]) { // arithmetic 1/r^6 - virial_self[2] = MY_PI*MY_PIS*g3/(48.0*volume)*(sum[2].x*sum[8].x+ - sum[3].x*sum[7].x+sum[4].x*sum[6].x+0.5*sum[5].x*sum[5].x); - energy_self[2] = -sum[2].x2*g3*g3/3.0+virial_self[2]; - } - if (function[3]) { // dipole - virial_self[3] = 0; // in surface - energy_self[3] = sum[9].x2*mumurd2e*2.0*g3/3.0/MY_PIS-virial_self[3]; - } -} - - -void EwaldDisp::init_self_peratom() -{ - if (!(vflag_atom || eflag_atom)) return; - - double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; - const double qscale = force->qqrd2e * scale; - double *energy = energy_self_peratom[0]; - double *virial = virial_self_peratom[0]; - int nlocal = atom->nlocal; - - memset(energy, 0, EWALD_NFUNCS*nlocal*sizeof(double)); - memset(virial, 0, EWALD_NFUNCS*nlocal*sizeof(double)); - - if (function[0]) { // 1/r - double *ei = energy; - double *vi = virial; - double ce = qscale*g1/MY_PIS; - double cv = -0.5*MY_PI*qscale/(g2*volume); - double *qi = atom->q, *qn = qi + nlocal; - for (; qi < qn; qi++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - double q = *qi; - *vi = cv*q*sum[0].x; - *ei = ce*q*q-vi[0]; - } - } - if (function[1]) { // geometric 1/r^6 - double *ei = energy+1; - double *vi = virial+1; - double ce = -g3*g3/12.0; - double cv = MY_PI*MY_PIS*g3/(6.0*volume); - int *typei = atom->type, *typen = typei + atom->nlocal; - for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - double b = B[*typei]; - *vi = cv*b*sum[1].x; - *ei = ce*b*b+vi[0]; - } - } - if (function[2]) { // arithmetic 1/r^6 - double *bi; - double *ei = energy+2; - double *vi = virial+2; - double ce = -g3*g3/3.0; - double cv = 0.5*MY_PI*MY_PIS*g3/(48.0*volume); - int *typei = atom->type, *typen = typei + atom->nlocal; - for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - bi = B+7*typei[0]+7; - for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(--bi)[0]; - - /* PJV 20120225: - should this be this instead? above implies an inverse dependence - seems to be the above way in original; i recall having tested - arithmetic mixing in the conception phase, but an extra test would - be prudent (pattern repeats in multiple functions below) - - bi = B+7*typei[0]; - for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(bi++)[0]; - - */ - - *ei = ce*bi[0]*bi[6]+vi[0]; - } - } - if (function[3]&&atom->mu) { // dipole - double *ei = energy+3; - double *vi = virial+3; - double *imu = atom->mu[0], *nmu = imu+4*atom->nlocal; - double ce = mumurd2e*2.0*g3/3.0/MY_PIS; - for (; imu < nmu; imu += 4, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - *vi = 0; // in surface - *ei = ce*imu[3]*imu[3]-vi[0]; - } - } -} - - -/* ---------------------------------------------------------------------- - compute the EwaldDisp long-range force, energy, virial -------------------------------------------------------------------------- */ - -void EwaldDisp::compute(int eflag, int vflag) -{ - if (!nbox) return; - - // set energy/virial flags - // invoke allocate_peratom() if needed for first time - - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; - - if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) { - allocate_peratom(); - peratom_allocate_flag = 1; - nmax = atom->nmax; - } - - reallocate_atoms(); - init_self_peratom(); - compute_ek(); - compute_force(); - //compute_surface(); // assume conducting metal (tinfoil) boundary conditions - compute_energy(); - compute_energy_peratom(); - compute_virial(); - compute_virial_dipole(); - compute_virial_peratom(); -} - - -void EwaldDisp::compute_ek() -{ - cvector *ekr = ekr_local; - int lbytes = (2*nbox+1)*sizeof(cvector); - hvector *h = NULL; - kvector *k, *nk = kvec+nkvec; - cvector *z = new cvector[2*nbox+1]; - cvector z1, *zx, *zy, *zz, *zn = z+2*nbox; - complex *cek, zxyz, zxy = COMPLEX_NULL, cx = COMPLEX_NULL; - vector mui; - double *x = atom->x[0], *xn = x+3*atom->nlocal, *q = atom->q, qi = 0.0; - double bi = 0.0, ci[7]; - double *mu = atom->mu ? atom->mu[0] : NULL; - int i, kx, ky, n = nkvec*nsums, *type = atom->type, tri = domain->triclinic; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(cek_local, 0, n*sizeof(complex)); // reset sums - while (xx, 1, 0); C_SET(zz->y, 1, 0); C_SET(zz->z, 1, 0); // z[0] - if (tri) { // triclinic z[1] - C_ANGLE(z1.x, unit[0]*x[0]+unit[5]*x[1]+unit[4]*x[2]); - C_ANGLE(z1.y, unit[1]*x[1]+unit[3]*x[2]); - C_ANGLE(z1.z, x[2]*unit[2]); x += 3; - } - else { // orthogonal z[1] - C_ANGLE(z1.x, *(x++)*unit[0]); - C_ANGLE(z1.y, *(x++)*unit[1]); - C_ANGLE(z1.z, *(x++)*unit[2]); - } - for (; zzx, zz->x, z1.x); // 3D k-vector - C_RMULT(zy->y, zz->y, z1.y); C_CONJ(zx->y, zy->y); - C_RMULT(zy->z, zz->z, z1.z); C_CONJ(zx->z, zy->z); - } - kx = ky = -1; - cek = cek_local; - if (func[0]) qi = *(q++); - if (func[1]) bi = B[*type]; - if (func[2]) memcpy(ci, B+7*type[0], 7*sizeof(double)); - if (func[3]) { - memcpy(mui, mu, sizeof(vector)); - mu += 4; - h = hvec; - } - for (k=kvec; ky) { // based on order in - if (kx!=k->x) cx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, cx); - } - C_RMULT(zxyz, z[k->z].z, zxy); - if (func[0]) { - cek->re += zxyz.re*qi; (cek++)->im += zxyz.im*qi; - } - if (func[1]) { - cek->re += zxyz.re*bi; (cek++)->im += zxyz.im*bi; - } - if (func[2]) for (i=0; i<7; ++i) { - cek->re += zxyz.re*ci[i]; (cek++)->im += zxyz.im*ci[i]; - } - if (func[3]) { - register double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; - cek->re += zxyz.re*muk; (cek++)->im += zxyz.im*muk; - } - } - ekr = (cvector *) ((char *) memcpy(ekr, z, lbytes)+lbytes); - ++type; - } - MPI_Allreduce(cek_local, cek_global, 2*n, MPI_DOUBLE, MPI_SUM, world); - - delete [] z; -} - - -void EwaldDisp::compute_force() -{ - kvector *k; - hvector *h, *nh; - cvector *z = ekr_local; - vector sum[EWALD_MAX_NSUMS], mui = COMPLEX_NULL; - complex *cek, zc, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; - complex *cek_coul; - double *f = atom->f[0], *fn = f+3*atom->nlocal, *q = atom->q, *t = NULL; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double *ke, c[EWALD_NFUNCS] = { - 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; - double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - if (atom->torque) t = atom->torque[0]; - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(vector)); // fj = -dE/dr = - for (; fy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); - if (func[3]) cek_coul = cek; - ++cek; - sum[0][0] += h->x*im; sum[0][1] += h->y*im; sum[0][2] += h->z*im; - } - if (func[1]) { // geometric 1/r^6 - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; - sum[1][0] += h->x*im; sum[1][1] += h->y*im; sum[1][2] += h->z*im; - } - if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); - for (i=2; i<9; ++i) { - im = c*(zc.im*cek->re+cek->im*zc.re); ++cek; - sum[i][0] += h->x*im; sum[i][1] += h->y*im; sum[i][2] += h->z*im; - } - } - if (func[3]) { // dipole - register double im = *(ke)*(zc.im*cek->re+ - cek->im*zc.re)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double im2 = *(ke)*(zc.re*cek->re- - cek->im*zc.im); - sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; - t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque - t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; - t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; - if (func[0]) { // charge-dipole - register double qi = *(q)*c[0]; - im = - *(ke)*(zc.re*cek_coul->re - - cek_coul->im*zc.im)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - im += *(ke)*(zc.re*cek->re - cek->im*zc.im)*qi; - sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; - - im2 = *(ke)*(zc.re*cek_coul->im + cek_coul->re*zc.im); - im2 += -*(ke)*(zc.re*cek->im - cek->im*zc.re); - t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque - t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; - t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; - } - ++cek; - ke++; - } - } - if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; - f[0] -= sum[0][0]*qi; f[1] -= sum[0][1]*qi; f[2] -= sum[0][2]*qi; - } - if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; - f[0] -= sum[1][0]*bi; f[1] -= sum[1][1]*bi; f[2] -= sum[1][2]*bi; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bi = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bi)[0]*c[2]; - f[0] -= sum[i][0]*c2; f[1] -= sum[i][1]*c2; f[2] -= sum[i][2]*c2; - } - } - if (func[3]) { // dipole - f[0] -= sum[9][0]; f[1] -= sum[9][1]; f[2] -= sum[9][2]; - } - z = (cvector *) ((char *) z+lbytes); - ++type; - t += 3; - } -} - - -void EwaldDisp::compute_surface() -{ - // assume conducting metal (tinfoil) boundary conditions, so this function is - // not called because dielectric --> infinity, which makes all the terms here zero. - - if (!function[3]) return; - if (!atom->mu) return; - - vector sum_local = VECTOR_NULL, sum_total; - memset(sum_local, 0, sizeof(vector)); - double *i, *n, *mu = atom->mu[0]; - - for (n = (i = mu) + 4*atom->nlocal; i < n; ++i) { - sum_local[0] += (i++)[0]; - sum_local[1] += (i++)[0]; - sum_local[2] += (i++)[0]; - } - MPI_Allreduce(sum_local, sum_total, 3, MPI_DOUBLE, MPI_SUM, world); - - virial_self[3] = - mumurd2e*(2.0*MY_PI*vec_dot(sum_total,sum_total)/(2.0*dielectric+1)/volume); - energy_self[3] -= virial_self[3]; - - if (!(vflag_atom || eflag_atom)) return; - - double *ei = energy_self_peratom[0]+3; - double *vi = virial_self_peratom[0]+3; - double cv = 2.0*mumurd2e*MY_PI/(2.0*dielectric+1)/volume; - - for (i = mu; i < n; i += 4, ei += EWALD_NFUNCS, vi += EWALD_NFUNCS) { - *vi = cv*(i[0]*sum_total[0]+i[1]*sum_total[1]+i[2]*sum_total[2]); - *ei -= *vi; - } -} - - -void EwaldDisp::compute_energy() -{ - energy = 0.0; - if (!eflag_global) return; - - complex *cek = cek_global; - complex *cek_coul; - double *ke = kenergy; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - double sum[EWALD_NFUNCS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_NFUNCS*sizeof(double)); // reset sums - for (int k=0; kre*cek->re+cek->im*cek->im); - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - sum[1] += *(ke++)*(cek->re*cek->re+cek->im*cek->im); ++cek; } - if (func[2]) { // arithmetic 1/r^6 - register double r = - (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ - (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ - (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ - 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; - sum[2] += *(ke++)*r; - } - if (func[3]) { // dipole - sum[3] += *(ke)*(cek->re*cek->re+cek->im*cek->im); - if (func[0]) { // charge-dipole - sum[3] += *(ke)*2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); - } - ke++; - ++cek; - } - } - for (int k=0; kq; - double *eatomj = eatom; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double *ke = kenergy; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - for (int j = 0; j < atom->nlocal; j++, ++eatomj) { - k = kvec; - kx = ky = -1; - ke = kenergy; - cek = cek_global; - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(double)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - sum[0] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - sum[1] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); ++cek; } - if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); - for (i=2; i<9; ++i) { - im = c*(cek->re*zc.re - cek->im*zc.im); ++cek; - sum[i] += im; - } - } - if (func[3]) { // dipole - double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - sum[9] += *(ke)*(cek->re*zc.re - cek->im*zc.im)*muk; - if (func[0]) { // charge-dipole - register double qj = *(q)*c[0]; - sum[9] += *(ke)*(cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; - sum[9] -= *(ke)*(cek->re*zc.im + cek->im*zc.re)*qj; - } - ++cek; - ke++; - } - } - - if (func[0]) { // 1/r - register double qj = *(q++)*c[0]; - *eatomj += sum[0]*qj - energy_self_peratom[j][0]; - } - if (func[1]) { // geometric 1/r^6 - register double bj = B[*type]*c[1]; - *eatomj += sum[1]*bj - energy_self_peratom[j][1]; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; - *eatomj += 0.5*sum[i]*c2; - } - *eatomj -= energy_self_peratom[j][2]; - } - if (func[3]) { // dipole - *eatomj += sum[9] - energy_self_peratom[j][3]; - } - z = (cvector *) ((char *) z+lbytes); - ++type; - } -} - - -#define swap(a, b) { register double t = a; a= b; b = t; } - -void EwaldDisp::compute_virial() -{ - memset(virial, 0, sizeof(shape)); - if (!vflag_global) return; - - complex *cek = cek_global; - complex *cek_coul; - double *kv = kvirial; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - shape sum[EWALD_NFUNCS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_NFUNCS*sizeof(shape)); - for (int k=0; kre*cek->re+cek->im*cek->im; - if (func[3]) cek_coul = cek; - ++cek; - sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; - sum[0][3] += *(kv++)*r; sum[0][4] += *(kv++)*r; sum[0][5] += *(kv++)*r; - } - if (func[1]) { // geometric 1/r^6 - register double r = cek->re*cek->re+cek->im*cek->im; ++cek; - sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; - sum[1][3] += *(kv++)*r; sum[1][4] += *(kv++)*r; sum[1][5] += *(kv++)*r; - } - if (func[2]) { // arithmetic 1/r^6 - register double r = - (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ - (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ - (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ - 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; - sum[2][0] += *(kv++)*r; sum[2][1] += *(kv++)*r; sum[2][2] += *(kv++)*r; - sum[2][3] += *(kv++)*r; sum[2][4] += *(kv++)*r; sum[2][5] += *(kv++)*r; - } - if (func[3]) { - register double r = cek->re*cek->re+cek->im*cek->im; - sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; - sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; - if (func[0]) { // charge-dipole - kv -= 6; - register double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); - sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; - sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; - } - ++cek; - } - } - for (int k=0; kmu ? atom->mu[0] : NULL; - double *vatomj = NULL; - if (vflag_atom && vatom) vatomj = vatom[0]; - const double qscale = force->qqrd2e * scale; - double *ke, c[EWALD_NFUNCS] = { - 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; - double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(&sum[0], 0, 6*sizeof(double)); - memset(&sum_total[0], 0, 6*sizeof(double)); - for (int j = 0; j < atom->nlocal; j++) { - k = kvec; - kx = ky = -1; - ke = kenergy; - cek = cek_global; - memset(&sum[0], 0, 6*sizeof(double)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - double im = 0.0; - if (func[0]) { // 1/r - ke++; - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - ke++; - ++cek; - } - if (func[2]) { // arithmetic 1/r^6 - ke++; - for (i=2; i<9; ++i) { - ++cek; - } - } - if (func[3]) { // dipole - im = *(ke)*(zc.re*cek->re - cek->im*zc.im); - if (func[0]) { // charge-dipole - im += *(ke)*(zc.im*cek_coul->re + cek_coul->im*zc.re); - } - sum[0] -= mui[0]*h->x*im; - sum[1] -= mui[1]*h->y*im; - sum[2] -= mui[2]*h->z*im; - sum[3] -= mui[0]*h->y*im; - sum[4] -= mui[0]*h->z*im; - sum[5] -= mui[1]*h->z*im; - ++cek; - ke++; - } - } - - if (vflag_global) - for (int n = 0; n < 6; n++) - sum_total[n] -= sum[n]; - - if (vflag_atom) - for (int n = 0; n < 6; n++) - vatomj[n] -= sum[n]; - - z = (cvector *) ((char *) z+lbytes); - ++type; - if (vflag_atom) vatomj += 6; - } - - if (vflag_global) { - MPI_Allreduce(&sum_total[0],&sum[0],6,MPI_DOUBLE,MPI_SUM,world); - for (int n = 0; n < 6; n++) - virial[n] += sum[n]; - } - -} - -void EwaldDisp::compute_virial_peratom() -{ - if (!vflag_atom) return; - - kvector *k; - hvector *h, *nh; - cvector *z = ekr_local; - vector mui = VECTOR_NULL; - complex *cek, zc = COMPLEX_NULL, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; - complex *cek_coul; - double *kv; - double *q = atom->q; - double *vatomj = vatom ? vatom[0] : NULL; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - shape sum[EWALD_MAX_NSUMS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - for (int j = 0; j < atom->nlocal; j++) { - k = kvec; - kx = ky = -1; - kv = kvirial; - cek = cek_global; - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(shape)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - if (func[3]) cek_coul = cek; - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[0][0] += *(kv++)*r; - sum[0][1] += *(kv++)*r; - sum[0][2] += *(kv++)*r; - sum[0][3] += *(kv++)*r; - sum[0][4] += *(kv++)*r; - sum[0][5] += *(kv++)*r; - } - if (func[1]) { // geometric 1/r^6 - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[1][0] += *(kv++)*r; - sum[1][1] += *(kv++)*r; - sum[1][2] += *(kv++)*r; - sum[1][3] += *(kv++)*r; - sum[1][4] += *(kv++)*r; - sum[1][5] += *(kv++)*r; - } - if (func[2]) { // arithmetic 1/r^6 - register double r; - for (i=2; i<9; ++i) { - r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[i][0] += *(kv++)*r; - sum[i][1] += *(kv++)*r; - sum[i][2] += *(kv++)*r; - sum[i][3] += *(kv++)*r; - sum[i][4] += *(kv++)*r; - sum[i][5] += *(kv++)*r; - kv -= 6; - } - kv += 6; - } - if (func[3]) { // dipole - double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double - r = (cek->re*zc.re - cek->im*zc.im)*muk; - sum[9][0] += *(kv++)*r; - sum[9][1] += *(kv++)*r; - sum[9][2] += *(kv++)*r; - sum[9][3] += *(kv++)*r; - sum[9][4] += *(kv++)*r; - sum[9][5] += *(kv++)*r; - if (func[0]) { // charge-dipole - kv -= 6; - register double qj = *(q)*c[0]; - r = (cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; - r += -(cek->re*zc.im + cek->im*zc.re)*qj; - sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; sum[9][2] += *(kv++)*r; - sum[9][3] += *(kv++)*r; sum[9][4] += *(kv++)*r; sum[9][5] += *(kv++)*r; - } - ++cek; - } - } - - if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; - for (int n = 0; n < 6; n++) vatomj[n] += sum[0][n]*qi; - } - if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; - for (int n = 0; n < 6; n++) vatomj[n] += sum[1][n]*bi; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; - for (int n = 0; n < 6; n++) vatomj[n] += 0.5*sum[i][n]*c2; - } - } - if (func[3]) { // dipole - for (int n = 0; n < 6; n++) vatomj[n] += sum[9][n]; - } - - for (int k=0; kq; - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - - double qsum = 0.0; - if (function[0]) qsum = sum[0].x; - - double dipole = 0.0; - for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2]; - - // sum local contributions to get global dipole moment - - double dipole_all; - MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); - - // need to make non-neutral systems and/or - // per-atom energy translationally invariant - - double dipole_r2 = 0.0; - if (eflag_atom || fabs(qsum) > SMALL) { - for (int i = 0; i < nlocal; i++) - dipole_r2 += q[i]*x[i][2]*x[i][2]; - - // sum local contributions - - double tmp; - MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world); - dipole_r2 = tmp; - } - - // compute corrections - - const double e_slabcorr = MY_2PI*(dipole_all*dipole_all - - qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; - const double qscale = force->qqrd2e * scale; - - if (eflag_global) energy += qscale * e_slabcorr; - - // per-atom energy - - if (eflag_atom) { - double efact = qscale * MY_2PI/volume; - for (int i = 0; i < nlocal; i++) - eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 + - qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); - } - - // add on force corrections - - double ffact = qscale * (-4.0*MY_PI/volume); - double **f = atom->f; - - for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]); -} - -/* ---------------------------------------------------------------------- - Newton solver used to find g_ewald for LJ systems - ------------------------------------------------------------------------- */ - -double EwaldDisp::NewtonSolve(double x, double Rc, - bigint natoms, double vol, double b2) -{ - double dx,tol; - int maxit; - - maxit = 10000; //Maximum number of iterations - tol = 0.00001; //Convergence tolerance - - //Begin algorithm - - for (int i = 0; i < maxit; i++) { - dx = f(x,Rc,natoms,vol,b2) / derivf(x,Rc,natoms,vol,b2); - x = x - dx; //Update x - if (fabs(dx) < tol) return x; - if (x < 0 || x != x) // solver failed - return -1; - } - return -1; -} - -/* ---------------------------------------------------------------------- - Calculate f(x) - ------------------------------------------------------------------------- */ - -double EwaldDisp::f(double x, double Rc, bigint natoms, double vol, double b2) -{ - double a = Rc*x; - double f = 0.0; - - if (function[1] || function[2]) { // LJ - f = (4.0*MY_PI*b2*powint(x,4)/vol/sqrt((double)natoms)*erfc(a) * - (6.0*powint(a,-5) + 6.0*powint(a,-3) + 3.0/a + a) - accuracy); - } else { // dipole - double rg2 = a*a; - double rg4 = rg2*rg2; - double rg6 = rg4*rg2; - double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; - double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; - f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) * - sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * - exp(-rg2)) - accuracy; - } - - return f; -} - -/* ---------------------------------------------------------------------- - Calculate numerical derivative f'(x) - ------------------------------------------------------------------------- */ - -double EwaldDisp::derivf(double x, double Rc, - bigint natoms, double vol, double b2) -{ - double h = 0.000001; //Derivative step-size - return (f(x + h,Rc,natoms,vol,b2) - f(x,Rc,natoms,vol,b2)) / h; -} +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Pieter in 't Veld (SNL), Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include "mpi.h" +#include "string.h" +#include "stdio.h" +#include "stdlib.h" +#include "math.h" +#include "ewald_disp.h" +#include "math_vector.h" +#include "math_const.h" +#include "math_special.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "pair.h" +#include "domain.h" +#include "memory.h" +#include "error.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define SMALL 0.00001 + +enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h + +//#define DEBUG + +/* ---------------------------------------------------------------------- */ + +EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) +{ + if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command"); + + ewaldflag = dispersionflag = dipoleflag = 1; + accuracy_relative = fabs(force->numeric(FLERR,arg[0])); + + memset(function, 0, EWALD_NORDER*sizeof(int)); + kenergy = kvirial = NULL; + cek_local = cek_global = NULL; + ekr_local = NULL; + hvec = NULL; + kvec = NULL; + B = NULL; + first_output = 0; + energy_self_peratom = NULL; + virial_self_peratom = NULL; + nmax = 0; + q2 = 0; + b2 = 0; + M2 = 0; +} + +/* ---------------------------------------------------------------------- */ + +EwaldDisp::~EwaldDisp() +{ + deallocate(); + deallocate_peratom(); + delete [] ekr_local; + delete [] B; +} + +/* --------------------------------------------------------------------- */ + +void EwaldDisp::init() +{ + nkvec = nkvec_max = nevec = nevec_max = 0; + nfunctions = nsums = sums = 0; + nbox = -1; + bytes = 0.0; + + if (!comm->me) { + if (screen) fprintf(screen,"EwaldDisp initialization ...\n"); + if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); + } + + triclinic_check(); + if (domain->dimension == 2) + error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); + if (slabflag == 0 && domain->nonperiodic > 0) + error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp"); + if (slabflag == 1) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || + domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) + error->all(FLERR,"Incorrect boundaries with slab EwaldDisp"); + } + + scale = 1.0; + mumurd2e = force->qqrd2e; + dielectric = force->dielectric; + + int tmp; + Pair *pair = force->pair; + int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL; + double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL; + if (!(ptr||cutoff)) + error->all(FLERR,"KSpace style is incompatible with Pair style"); + int ewald_order = ptr ? *((int *) ptr) : 1<<1; + int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC; + memset(function, 0, EWALD_NFUNCS*sizeof(int)); + for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order + if (ewald_order&(1<all(FLERR, + "Unsupported mixing rule in kspace_style ewald/disp"); + default: + error->all(FLERR,"Unsupported order in kspace_style ewald/disp"); + } + nfunctions += function[k] = 1; + nsums += n[k]; + } + + if (!gewaldflag) g_ewald = 0.0; + pair->init(); // so B is defined + init_coeffs(); + init_coeff_sums(); + + double qsum, qsqsum, bsbsum; + qsum = qsqsum = bsbsum = 0.0; + if (function[0]) { + qsum = sum[0].x; + qsqsum = sum[0].x2; + } + + // turn off coulombic if no charge + + if (function[0] && qsqsum == 0.0) { + function[0] = 0; + nfunctions -= 1; + nsums -= 1; + } + + if (function[1]) bsbsum = sum[1].x2; + if (function[2]) bsbsum = sum[2].x2; + + if (function[3]) M2 = sum[9].x2; + + if (function[3] && strcmp(update->unit_style,"electron") == 0) + error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); + + if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0) + error->all(FLERR,"Cannot use Ewald/disp solver " + "on system with no charge, dipole, or LJ particles"); + if (fabs(qsum) > SMALL && comm->me == 0) { + char str[128]; + sprintf(str,"System is not charge neutral, net charge = %g",qsum); + error->warning(FLERR,str); + } + + if (!function[1] && !function[2]) + dispersionflag = 0; + + if (!function[3]) + dipoleflag = 0; + + pair_check(); + + // set accuracy (force units) from accuracy_relative or accuracy_absolute + + if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; + else accuracy = accuracy_relative * two_charge_force; + + // setup K-space resolution + + q2 = qsqsum * force->qqrd2e / force->dielectric; + M2 *= mumurd2e / force->dielectric; + b2 = bsbsum; //Are these units right? + bigint natoms = atom->natoms; + + if (!gewaldflag) { + if (function[0]) { + g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); + if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); + else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); + } + else if (function[1] || function[2]) { + //Try Newton Solver + //Use old method to get guess + g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; + + double g_ewald_new = + NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),b2); + if (g_ewald_new > 0.0) g_ewald = g_ewald_new; + else error->warning(FLERR,"Ewald/disp Newton solver failed, " + "using old method to estimate g_ewald"); + } else if (function[3]) { + //Try Newton Solver + //Use old method to get guess + g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; + double g_ewald_new = + NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),M2); + if (g_ewald_new > 0.0) g_ewald = g_ewald_new; + else error->warning(FLERR,"Ewald/disp Newton solver failed, " + "using old method to estimate g_ewald"); + } + } + + if (!comm->me) { + if (screen) fprintf(screen, " G vector = %g\n", g_ewald); + if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald); + } + + g_ewald_6 = g_ewald; + deallocate_peratom(); + peratom_allocate_flag = 0; +} + +/* ---------------------------------------------------------------------- + adjust EwaldDisp coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void EwaldDisp::setup() +{ + volume = shape_det(domain->h)*slab_volfactor; + memcpy(unit, domain->h_inv, sizeof(shape)); + shape_scalar_mult(unit, 2.0*MY_PI); + unit[2] /= slab_volfactor; + + // int nbox_old = nbox, nkvec_old = nkvec; + + if (accuracy >= 1) { + nbox = 0; + error->all(FLERR,"KSpace accuracy too low"); + } + + bigint natoms = atom->natoms; + double err; + int kxmax = 1; + int kymax = 1; + int kzmax = 1; + err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); + while (err > accuracy) { + kxmax++; + err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); + } + err = rms(kymax,domain->h[1],natoms,q2,b2,M2); + while (err > accuracy) { + kymax++; + err = rms(kymax,domain->h[1],natoms,q2,b2,M2); + } + err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); + while (err > accuracy) { + kzmax++; + err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); + } + nbox = MAX(kxmax,kymax); + nbox = MAX(nbox,kzmax); + double gsqxmx = unit[0]*unit[0]*kxmax*kxmax; + double gsqymx = unit[1]*unit[1]*kymax*kymax; + double gsqzmx = unit[2]*unit[2]*kzmax*kzmax; + gsqmx = MAX(gsqxmx,gsqymx); + gsqmx = MAX(gsqmx,gsqzmx); + gsqmx *= 1.00001; + + reallocate(); + coefficients(); + init_coeffs(); + init_coeff_sums(); + init_self(); + + if (!(first_output||comm->me)) { + first_output = 1; + if (screen) fprintf(screen, + " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); + if (logfile) fprintf(logfile, + " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); + } +} + +/* ---------------------------------------------------------------------- + compute RMS accuracy for a dimension +------------------------------------------------------------------------- */ + +double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) +{ + double value = 0.0; + + // Coulombic + + double g2 = g_ewald*g_ewald; + + value += 2.0*q2*g_ewald/prd * + sqrt(1.0/(MY_PI*km*natoms)) * + exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)); + + // Lennard-Jones + + double g7 = g2*g2*g2*g_ewald; + + value += 4.0*b2*g7/3.0 * + sqrt(1.0/(MY_PI*natoms)) * + (exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)) * + (MY_PI*km/(g_ewald*prd) + 1)); + + // dipole + + value += 8.0*MY_PI*M2/volume*g_ewald * + sqrt(2.0*MY_PI*km*km*km/(15.0*natoms)) * + exp(-pow(MY_PI*km/(g_ewald*prd),2.0)); + + return value; +} + +void EwaldDisp::reallocate() +{ + int ix, iy, iz; + int nkvec_max = nkvec; + vector h; + + nkvec = 0; + int *kflag = new int[(nbox+1)*(2*nbox+1)*(2*nbox+1)]; + int *flag = kflag; + + for (ix=0; ix<=nbox; ++ix) + for (iy=-nbox; iy<=nbox; ++iy) + for (iz=-nbox; iz<=nbox; ++iz) + if (!(ix||iy||iz)) *(flag++) = 0; + else if ((!ix)&&(iy<0)) *(flag++) = 0; + else if ((!(ix||iy))&&(iz<0)) *(flag++) = 0; // use symmetry + else { + h[0] = unit[0]*ix; + h[1] = unit[5]*ix+unit[1]*iy; + h[2] = unit[4]*ix+unit[3]*iy+unit[2]*iz; + if ((*(flag++) = h[0]*h[0]+h[1]*h[1]+h[2]*h[2]<=gsqmx)) ++nkvec; + } + + if (nkvec>nkvec_max) { + deallocate(); // free memory + hvec = new hvector[nkvec]; // hvec + bytes += (nkvec-nkvec_max)*sizeof(hvector); + kvec = new kvector[nkvec]; // kvec + bytes += (nkvec-nkvec_max)*sizeof(kvector); + kenergy = new double[nkvec*nfunctions]; // kenergy + bytes += (nkvec-nkvec_max)*nfunctions*sizeof(double); + kvirial = new double[6*nkvec*nfunctions]; // kvirial + bytes += 6*(nkvec-nkvec_max)*nfunctions*sizeof(double); + cek_local = new complex[nkvec*nsums]; // cek_local + bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); + cek_global = new complex[nkvec*nsums]; // cek_global + bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); + nkvec_max = nkvec; + } + + flag = kflag; // create index and + kvector *k = kvec; // wave vectors + hvector *hi = hvec; + for (ix=0; ix<=nbox; ++ix) + for (iy=-nbox; iy<=nbox; ++iy) + for (iz=-nbox; iz<=nbox; ++iz) + if (*(flag++)) { + hi->x = unit[0]*ix; + hi->y = unit[5]*ix+unit[1]*iy; + (hi++)->z = unit[4]*ix+unit[3]*iy+unit[2]*iz; + k->x = ix+nbox; k->y = iy+nbox; (k++)->z = iz+nbox; } + + delete [] kflag; +} + + +void EwaldDisp::reallocate_atoms() +{ + if (eflag_atom || vflag_atom) + if (atom->nlocal > nmax) { + deallocate_peratom(); + allocate_peratom(); + nmax = atom->nmax; + } + + if ((nevec = atom->nmax*(2*nbox+1))<=nevec_max) return; + delete [] ekr_local; + ekr_local = new cvector[nevec]; + bytes += (nevec-nevec_max)*sizeof(cvector); + nevec_max = nevec; +} + + +void EwaldDisp::allocate_peratom() +{ + memory->create(energy_self_peratom, + atom->nmax,EWALD_NFUNCS,"ewald/n:energy_self_peratom"); + memory->create(virial_self_peratom, + atom->nmax,EWALD_NFUNCS,"ewald/n:virial_self_peratom"); +} + + +void EwaldDisp::deallocate_peratom() // free memory +{ + memory->destroy(energy_self_peratom); + memory->destroy(virial_self_peratom); +} + + +void EwaldDisp::deallocate() // free memory +{ + delete [] hvec; hvec = NULL; + delete [] kvec; kvec = NULL; + delete [] kenergy; kenergy = NULL; + delete [] kvirial; kvirial = NULL; + delete [] cek_local; cek_local = NULL; + delete [] cek_global; cek_global = NULL; +} + + +void EwaldDisp::coefficients() +{ + vector h; + hvector *hi = hvec, *nh; + double eta2 = 0.25/(g_ewald*g_ewald); + double b1, b2, expb2, h1, h2, c1, c2; + double *ke = kenergy, *kv = kvirial; + int func0 = function[0], func12 = function[1]||function[2], + func3 = function[3]; + + for (nh = (hi = hvec)+nkvec; hintypes; + + if (function[1]) { // geometric 1/r^6 + double **b = (double **) force->pair->extract("B",tmp); + delete [] B; + B = new double[n+1]; + bytes += (n+1)*sizeof(double); + for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i])); + } + if (function[2]) { // arithmetic 1/r^6 + double **epsilon = (double **) force->pair->extract("epsilon",tmp); + double **sigma = (double **) force->pair->extract("sigma",tmp); + double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; + double c[7] = { + 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; + + if (!(epsilon&&sigma)) + error->all( + FLERR,"Epsilon or sigma reference not set by pair style in ewald/n"); + for (int i=0; i<=n; ++i) { + eps_i = sqrt(epsilon[i][i]); + sigma_i = sigma[i][i]; + sigma_n = 1.0; + for (int j=0; j<7; ++j) { + *(bi++) = sigma_n*eps_i*c[j]; sigma_n *= sigma_i; + } + } + } +} + +void EwaldDisp::init_coeff_sums() +{ + if (sums) return; // calculated only once + sums = 1; + + Sum sum_local[EWALD_MAX_NSUMS]; + + memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum)); + if (function[0]) { // 1/r + double *q = atom->q, *qn = q+atom->nlocal; + for (double *i=q; itype, *ntype = type+atom->nlocal; + for (int *i=type; itype, *ntype = type+atom->nlocal; + for (int *i=type; imu) { // dipole + double *mu = atom->mu[0], *nmu = mu+4*atom->nlocal; + for (double *i = mu; i < nmu; i += 4) + sum_local[9].x2 += i[3]*i[3]; + } + MPI_Allreduce(sum_local, sum, 2*EWALD_MAX_NSUMS, MPI_DOUBLE, MPI_SUM, world); +} + + +void EwaldDisp::init_self() +{ + double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; + const double qscale = force->qqrd2e * scale; + + memset(energy_self, 0, EWALD_NFUNCS*sizeof(double)); // self energy + memset(virial_self, 0, EWALD_NFUNCS*sizeof(double)); + + if (function[0]) { // 1/r + virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*sum[0].x*sum[0].x; + energy_self[0] = sum[0].x2*qscale*g1/MY_PIS-virial_self[0]; + } + if (function[1]) { // geometric 1/r^6 + virial_self[1] = MY_PI*MY_PIS*g3/(6.0*volume)*sum[1].x*sum[1].x; + energy_self[1] = -sum[1].x2*g3*g3/12.0+virial_self[1]; + } + if (function[2]) { // arithmetic 1/r^6 + virial_self[2] = MY_PI*MY_PIS*g3/(48.0*volume)*(sum[2].x*sum[8].x+ + sum[3].x*sum[7].x+sum[4].x*sum[6].x+0.5*sum[5].x*sum[5].x); + energy_self[2] = -sum[2].x2*g3*g3/3.0+virial_self[2]; + } + if (function[3]) { // dipole + virial_self[3] = 0; // in surface + energy_self[3] = sum[9].x2*mumurd2e*2.0*g3/3.0/MY_PIS-virial_self[3]; + } +} + + +void EwaldDisp::init_self_peratom() +{ + if (!(vflag_atom || eflag_atom)) return; + + double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; + const double qscale = force->qqrd2e * scale; + double *energy = energy_self_peratom[0]; + double *virial = virial_self_peratom[0]; + int nlocal = atom->nlocal; + + memset(energy, 0, EWALD_NFUNCS*nlocal*sizeof(double)); + memset(virial, 0, EWALD_NFUNCS*nlocal*sizeof(double)); + + if (function[0]) { // 1/r + double *ei = energy; + double *vi = virial; + double ce = qscale*g1/MY_PIS; + double cv = -0.5*MY_PI*qscale/(g2*volume); + double *qi = atom->q, *qn = qi + nlocal; + for (; qi < qn; qi++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + double q = *qi; + *vi = cv*q*sum[0].x; + *ei = ce*q*q-vi[0]; + } + } + if (function[1]) { // geometric 1/r^6 + double *ei = energy+1; + double *vi = virial+1; + double ce = -g3*g3/12.0; + double cv = MY_PI*MY_PIS*g3/(6.0*volume); + int *typei = atom->type, *typen = typei + atom->nlocal; + for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + double b = B[*typei]; + *vi = cv*b*sum[1].x; + *ei = ce*b*b+vi[0]; + } + } + if (function[2]) { // arithmetic 1/r^6 + double *bi; + double *ei = energy+2; + double *vi = virial+2; + double ce = -g3*g3/3.0; + double cv = 0.5*MY_PI*MY_PIS*g3/(48.0*volume); + int *typei = atom->type, *typen = typei + atom->nlocal; + for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + bi = B+7*typei[0]+7; + for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(--bi)[0]; + + /* PJV 20120225: + should this be this instead? above implies an inverse dependence + seems to be the above way in original; i recall having tested + arithmetic mixing in the conception phase, but an extra test would + be prudent (pattern repeats in multiple functions below) + + bi = B+7*typei[0]; + for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(bi++)[0]; + + */ + + *ei = ce*bi[0]*bi[6]+vi[0]; + } + } + if (function[3]&&atom->mu) { // dipole + double *ei = energy+3; + double *vi = virial+3; + double *imu = atom->mu[0], *nmu = imu+4*atom->nlocal; + double ce = mumurd2e*2.0*g3/3.0/MY_PIS; + for (; imu < nmu; imu += 4, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + *vi = 0; // in surface + *ei = ce*imu[3]*imu[3]-vi[0]; + } + } +} + + +/* ---------------------------------------------------------------------- + compute the EwaldDisp long-range force, energy, virial +------------------------------------------------------------------------- */ + +void EwaldDisp::compute(int eflag, int vflag) +{ + if (!nbox) return; + + // set energy/virial flags + // invoke allocate_peratom() if needed for first time + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + + if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) { + allocate_peratom(); + peratom_allocate_flag = 1; + nmax = atom->nmax; + } + + reallocate_atoms(); + init_self_peratom(); + compute_ek(); + compute_force(); + //compute_surface(); // assume conducting metal (tinfoil) boundary conditions + compute_energy(); + compute_energy_peratom(); + compute_virial(); + compute_virial_dipole(); + compute_virial_peratom(); +} + + +void EwaldDisp::compute_ek() +{ + cvector *ekr = ekr_local; + int lbytes = (2*nbox+1)*sizeof(cvector); + hvector *h = NULL; + kvector *k, *nk = kvec+nkvec; + cvector *z = new cvector[2*nbox+1]; + cvector z1, *zx, *zy, *zz, *zn = z+2*nbox; + complex *cek, zxyz, zxy = COMPLEX_NULL, cx = COMPLEX_NULL; + vector mui; + double *x = atom->x[0], *xn = x+3*atom->nlocal, *q = atom->q, qi = 0.0; + double bi = 0.0, ci[7]; + double *mu = atom->mu ? atom->mu[0] : NULL; + int i, kx, ky, n = nkvec*nsums, *type = atom->type, tri = domain->triclinic; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(cek_local, 0, n*sizeof(complex)); // reset sums + while (xx, 1, 0); C_SET(zz->y, 1, 0); C_SET(zz->z, 1, 0); // z[0] + if (tri) { // triclinic z[1] + C_ANGLE(z1.x, unit[0]*x[0]+unit[5]*x[1]+unit[4]*x[2]); + C_ANGLE(z1.y, unit[1]*x[1]+unit[3]*x[2]); + C_ANGLE(z1.z, x[2]*unit[2]); x += 3; + } + else { // orthogonal z[1] + C_ANGLE(z1.x, *(x++)*unit[0]); + C_ANGLE(z1.y, *(x++)*unit[1]); + C_ANGLE(z1.z, *(x++)*unit[2]); + } + for (; zzx, zz->x, z1.x); // 3D k-vector + C_RMULT(zy->y, zz->y, z1.y); C_CONJ(zx->y, zy->y); + C_RMULT(zy->z, zz->z, z1.z); C_CONJ(zx->z, zy->z); + } + kx = ky = -1; + cek = cek_local; + if (func[0]) qi = *(q++); + if (func[1]) bi = B[*type]; + if (func[2]) memcpy(ci, B+7*type[0], 7*sizeof(double)); + if (func[3]) { + memcpy(mui, mu, sizeof(vector)); + mu += 4; + h = hvec; + } + for (k=kvec; ky) { // based on order in + if (kx!=k->x) cx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, cx); + } + C_RMULT(zxyz, z[k->z].z, zxy); + if (func[0]) { + cek->re += zxyz.re*qi; (cek++)->im += zxyz.im*qi; + } + if (func[1]) { + cek->re += zxyz.re*bi; (cek++)->im += zxyz.im*bi; + } + if (func[2]) for (i=0; i<7; ++i) { + cek->re += zxyz.re*ci[i]; (cek++)->im += zxyz.im*ci[i]; + } + if (func[3]) { + register double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; + cek->re += zxyz.re*muk; (cek++)->im += zxyz.im*muk; + } + } + ekr = (cvector *) ((char *) memcpy(ekr, z, lbytes)+lbytes); + ++type; + } + MPI_Allreduce(cek_local, cek_global, 2*n, MPI_DOUBLE, MPI_SUM, world); + + delete [] z; +} + + +void EwaldDisp::compute_force() +{ + kvector *k; + hvector *h, *nh; + cvector *z = ekr_local; + vector sum[EWALD_MAX_NSUMS], mui = COMPLEX_NULL; + complex *cek, zc, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; + complex *cek_coul; + double *f = atom->f[0], *fn = f+3*atom->nlocal, *q = atom->q, *t = NULL; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double *ke, c[EWALD_NFUNCS] = { + 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; + double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + if (atom->torque) t = atom->torque[0]; + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(vector)); // fj = -dE/dr = + for (; fy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); + if (func[3]) cek_coul = cek; + ++cek; + sum[0][0] += h->x*im; sum[0][1] += h->y*im; sum[0][2] += h->z*im; + } + if (func[1]) { // geometric 1/r^6 + register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; + sum[1][0] += h->x*im; sum[1][1] += h->y*im; sum[1][2] += h->z*im; + } + if (func[2]) { // arithmetic 1/r^6 + register double im, c = *(ke++); + for (i=2; i<9; ++i) { + im = c*(zc.im*cek->re+cek->im*zc.re); ++cek; + sum[i][0] += h->x*im; sum[i][1] += h->y*im; sum[i][2] += h->z*im; + } + } + if (func[3]) { // dipole + register double im = *(ke)*(zc.im*cek->re+ + cek->im*zc.re)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + register double im2 = *(ke)*(zc.re*cek->re- + cek->im*zc.im); + sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; + t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque + t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; + t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; + if (func[0]) { // charge-dipole + register double qi = *(q)*c[0]; + im = - *(ke)*(zc.re*cek_coul->re - + cek_coul->im*zc.im)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + im += *(ke)*(zc.re*cek->re - cek->im*zc.im)*qi; + sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; + + im2 = *(ke)*(zc.re*cek_coul->im + cek_coul->re*zc.im); + im2 += -*(ke)*(zc.re*cek->im - cek->im*zc.re); + t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque + t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; + t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; + } + ++cek; + ke++; + } + } + if (func[0]) { // 1/r + register double qi = *(q++)*c[0]; + f[0] -= sum[0][0]*qi; f[1] -= sum[0][1]*qi; f[2] -= sum[0][2]*qi; + } + if (func[1]) { // geometric 1/r^6 + register double bi = B[*type]*c[1]; + f[0] -= sum[1][0]*bi; f[1] -= sum[1][1]*bi; f[2] -= sum[1][2]*bi; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bi = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bi)[0]*c[2]; + f[0] -= sum[i][0]*c2; f[1] -= sum[i][1]*c2; f[2] -= sum[i][2]*c2; + } + } + if (func[3]) { // dipole + f[0] -= sum[9][0]; f[1] -= sum[9][1]; f[2] -= sum[9][2]; + } + z = (cvector *) ((char *) z+lbytes); + ++type; + t += 3; + } +} + + +void EwaldDisp::compute_surface() +{ + // assume conducting metal (tinfoil) boundary conditions, so this function is + // not called because dielectric --> infinity, which makes all the terms here zero. + + if (!function[3]) return; + if (!atom->mu) return; + + vector sum_local = VECTOR_NULL, sum_total; + memset(sum_local, 0, sizeof(vector)); + double *i, *n, *mu = atom->mu[0]; + + for (n = (i = mu) + 4*atom->nlocal; i < n; ++i) { + sum_local[0] += (i++)[0]; + sum_local[1] += (i++)[0]; + sum_local[2] += (i++)[0]; + } + MPI_Allreduce(sum_local, sum_total, 3, MPI_DOUBLE, MPI_SUM, world); + + virial_self[3] = + mumurd2e*(2.0*MY_PI*vec_dot(sum_total,sum_total)/(2.0*dielectric+1)/volume); + energy_self[3] -= virial_self[3]; + + if (!(vflag_atom || eflag_atom)) return; + + double *ei = energy_self_peratom[0]+3; + double *vi = virial_self_peratom[0]+3; + double cv = 2.0*mumurd2e*MY_PI/(2.0*dielectric+1)/volume; + + for (i = mu; i < n; i += 4, ei += EWALD_NFUNCS, vi += EWALD_NFUNCS) { + *vi = cv*(i[0]*sum_total[0]+i[1]*sum_total[1]+i[2]*sum_total[2]); + *ei -= *vi; + } +} + + +void EwaldDisp::compute_energy() +{ + energy = 0.0; + if (!eflag_global) return; + + complex *cek = cek_global; + complex *cek_coul; + double *ke = kenergy; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + double sum[EWALD_NFUNCS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_NFUNCS*sizeof(double)); // reset sums + for (int k=0; kre*cek->re+cek->im*cek->im); + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + sum[1] += *(ke++)*(cek->re*cek->re+cek->im*cek->im); ++cek; } + if (func[2]) { // arithmetic 1/r^6 + register double r = + (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ + (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ + (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ + 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; + sum[2] += *(ke++)*r; + } + if (func[3]) { // dipole + sum[3] += *(ke)*(cek->re*cek->re+cek->im*cek->im); + if (func[0]) { // charge-dipole + sum[3] += *(ke)*2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); + } + ke++; + ++cek; + } + } + for (int k=0; kq; + double *eatomj = eatom; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double *ke = kenergy; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + for (int j = 0; j < atom->nlocal; j++, ++eatomj) { + k = kvec; + kx = ky = -1; + ke = kenergy; + cek = cek_global; + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(double)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + sum[0] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + sum[1] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); ++cek; } + if (func[2]) { // arithmetic 1/r^6 + register double im, c = *(ke++); + for (i=2; i<9; ++i) { + im = c*(cek->re*zc.re - cek->im*zc.im); ++cek; + sum[i] += im; + } + } + if (func[3]) { // dipole + double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + sum[9] += *(ke)*(cek->re*zc.re - cek->im*zc.im)*muk; + if (func[0]) { // charge-dipole + register double qj = *(q)*c[0]; + sum[9] += *(ke)*(cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; + sum[9] -= *(ke)*(cek->re*zc.im + cek->im*zc.re)*qj; + } + ++cek; + ke++; + } + } + + if (func[0]) { // 1/r + register double qj = *(q++)*c[0]; + *eatomj += sum[0]*qj - energy_self_peratom[j][0]; + } + if (func[1]) { // geometric 1/r^6 + register double bj = B[*type]*c[1]; + *eatomj += sum[1]*bj - energy_self_peratom[j][1]; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bj = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bj)[0]*c[2]; + *eatomj += 0.5*sum[i]*c2; + } + *eatomj -= energy_self_peratom[j][2]; + } + if (func[3]) { // dipole + *eatomj += sum[9] - energy_self_peratom[j][3]; + } + z = (cvector *) ((char *) z+lbytes); + ++type; + } +} + + +#define swap(a, b) { register double t = a; a= b; b = t; } + +void EwaldDisp::compute_virial() +{ + memset(virial, 0, sizeof(shape)); + if (!vflag_global) return; + + complex *cek = cek_global; + complex *cek_coul; + double *kv = kvirial; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + shape sum[EWALD_NFUNCS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_NFUNCS*sizeof(shape)); + for (int k=0; kre*cek->re+cek->im*cek->im; + if (func[3]) cek_coul = cek; + ++cek; + sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; + sum[0][3] += *(kv++)*r; sum[0][4] += *(kv++)*r; sum[0][5] += *(kv++)*r; + } + if (func[1]) { // geometric 1/r^6 + register double r = cek->re*cek->re+cek->im*cek->im; ++cek; + sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; + sum[1][3] += *(kv++)*r; sum[1][4] += *(kv++)*r; sum[1][5] += *(kv++)*r; + } + if (func[2]) { // arithmetic 1/r^6 + register double r = + (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ + (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ + (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ + 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; + sum[2][0] += *(kv++)*r; sum[2][1] += *(kv++)*r; sum[2][2] += *(kv++)*r; + sum[2][3] += *(kv++)*r; sum[2][4] += *(kv++)*r; sum[2][5] += *(kv++)*r; + } + if (func[3]) { + register double r = cek->re*cek->re+cek->im*cek->im; + sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; + sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; + if (func[0]) { // charge-dipole + kv -= 6; + register double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); + sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; + sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; + } + ++cek; + } + } + for (int k=0; kmu ? atom->mu[0] : NULL; + double *vatomj = NULL; + if (vflag_atom && vatom) vatomj = vatom[0]; + const double qscale = force->qqrd2e * scale; + double *ke, c[EWALD_NFUNCS] = { + 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; + double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(&sum[0], 0, 6*sizeof(double)); + memset(&sum_total[0], 0, 6*sizeof(double)); + for (int j = 0; j < atom->nlocal; j++) { + k = kvec; + kx = ky = -1; + ke = kenergy; + cek = cek_global; + memset(&sum[0], 0, 6*sizeof(double)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + double im = 0.0; + if (func[0]) { // 1/r + ke++; + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + ke++; + ++cek; + } + if (func[2]) { // arithmetic 1/r^6 + ke++; + for (i=2; i<9; ++i) { + ++cek; + } + } + if (func[3]) { // dipole + im = *(ke)*(zc.re*cek->re - cek->im*zc.im); + if (func[0]) { // charge-dipole + im += *(ke)*(zc.im*cek_coul->re + cek_coul->im*zc.re); + } + sum[0] -= mui[0]*h->x*im; + sum[1] -= mui[1]*h->y*im; + sum[2] -= mui[2]*h->z*im; + sum[3] -= mui[0]*h->y*im; + sum[4] -= mui[0]*h->z*im; + sum[5] -= mui[1]*h->z*im; + ++cek; + ke++; + } + } + + if (vflag_global) + for (int n = 0; n < 6; n++) + sum_total[n] -= sum[n]; + + if (vflag_atom) + for (int n = 0; n < 6; n++) + vatomj[n] -= sum[n]; + + z = (cvector *) ((char *) z+lbytes); + ++type; + if (vflag_atom) vatomj += 6; + } + + if (vflag_global) { + MPI_Allreduce(&sum_total[0],&sum[0],6,MPI_DOUBLE,MPI_SUM,world); + for (int n = 0; n < 6; n++) + virial[n] += sum[n]; + } + +} + +void EwaldDisp::compute_virial_peratom() +{ + if (!vflag_atom) return; + + kvector *k; + hvector *h, *nh; + cvector *z = ekr_local; + vector mui = VECTOR_NULL; + complex *cek, zc = COMPLEX_NULL, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; + complex *cek_coul; + double *kv; + double *q = atom->q; + double *vatomj = vatom ? vatom[0] : NULL; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + shape sum[EWALD_MAX_NSUMS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + for (int j = 0; j < atom->nlocal; j++) { + k = kvec; + kx = ky = -1; + kv = kvirial; + cek = cek_global; + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(shape)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + if (func[3]) cek_coul = cek; + register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[0][0] += *(kv++)*r; + sum[0][1] += *(kv++)*r; + sum[0][2] += *(kv++)*r; + sum[0][3] += *(kv++)*r; + sum[0][4] += *(kv++)*r; + sum[0][5] += *(kv++)*r; + } + if (func[1]) { // geometric 1/r^6 + register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[1][0] += *(kv++)*r; + sum[1][1] += *(kv++)*r; + sum[1][2] += *(kv++)*r; + sum[1][3] += *(kv++)*r; + sum[1][4] += *(kv++)*r; + sum[1][5] += *(kv++)*r; + } + if (func[2]) { // arithmetic 1/r^6 + register double r; + for (i=2; i<9; ++i) { + r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[i][0] += *(kv++)*r; + sum[i][1] += *(kv++)*r; + sum[i][2] += *(kv++)*r; + sum[i][3] += *(kv++)*r; + sum[i][4] += *(kv++)*r; + sum[i][5] += *(kv++)*r; + kv -= 6; + } + kv += 6; + } + if (func[3]) { // dipole + double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + register double + r = (cek->re*zc.re - cek->im*zc.im)*muk; + sum[9][0] += *(kv++)*r; + sum[9][1] += *(kv++)*r; + sum[9][2] += *(kv++)*r; + sum[9][3] += *(kv++)*r; + sum[9][4] += *(kv++)*r; + sum[9][5] += *(kv++)*r; + if (func[0]) { // charge-dipole + kv -= 6; + register double qj = *(q)*c[0]; + r = (cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; + r += -(cek->re*zc.im + cek->im*zc.re)*qj; + sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; sum[9][2] += *(kv++)*r; + sum[9][3] += *(kv++)*r; sum[9][4] += *(kv++)*r; sum[9][5] += *(kv++)*r; + } + ++cek; + } + } + + if (func[0]) { // 1/r + register double qi = *(q++)*c[0]; + for (int n = 0; n < 6; n++) vatomj[n] += sum[0][n]*qi; + } + if (func[1]) { // geometric 1/r^6 + register double bi = B[*type]*c[1]; + for (int n = 0; n < 6; n++) vatomj[n] += sum[1][n]*bi; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bj = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bj)[0]*c[2]; + for (int n = 0; n < 6; n++) vatomj[n] += 0.5*sum[i][n]*c2; + } + } + if (func[3]) { // dipole + for (int n = 0; n < 6; n++) vatomj[n] += sum[9][n]; + } + + for (int k=0; kq; + double **x = atom->x; + double zprd = domain->zprd; + int nlocal = atom->nlocal; + + double qsum = 0.0; + if (function[0]) qsum = sum[0].x; + + double dipole = 0.0; + for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2]; + + if (function[3] && atom->mu) { + double **mu = atom->mu; + for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; + } + + // sum local contributions to get global dipole moment + + double dipole_all; + MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); + + // need to make non-neutral systems and/or + // per-atom energy translationally invariant + + double dipole_r2 = 0.0; + if (eflag_atom || fabs(qsum) > SMALL) { + + if (function[3] && atom->mu) + error->all(FLERR,"Cannot (yet) use kspace slab correction with " + "long-range dipoles and non-neutral systems or per-atom energy"); + + for (int i = 0; i < nlocal; i++) + dipole_r2 += q[i]*x[i][2]*x[i][2]; + + // sum local contributions + + double tmp; + MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world); + dipole_r2 = tmp; + } + + // compute corrections + + const double e_slabcorr = MY_2PI*(dipole_all*dipole_all - + qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; + const double qscale = force->qqrd2e * scale; + + if (eflag_global) energy += qscale * e_slabcorr; + + // per-atom energy + + if (eflag_atom) { + double efact = qscale * MY_2PI/volume; + for (int i = 0; i < nlocal; i++) + eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 + + qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); + } + + // add on force corrections + + double ffact = qscale * (-4.0*MY_PI/volume); + double **f = atom->f; + + for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]); + + // add on torque corrections + + if (function[3] && atom->mu && atom->torque) { + double **mu = atom->mu; + double **torque = atom->torque; + for (int i = 0; i < nlocal; i++) { + torque[i][0] += ffact * dipole_all * mu[i][1]; + torque[i][1] += -ffact * dipole_all * mu[i][0]; + } + } +} + +/* ---------------------------------------------------------------------- + Newton solver used to find g_ewald for LJ systems + ------------------------------------------------------------------------- */ + +double EwaldDisp::NewtonSolve(double x, double Rc, + bigint natoms, double vol, double b2) +{ + double dx,tol; + int maxit; + + maxit = 10000; //Maximum number of iterations + tol = 0.00001; //Convergence tolerance + + //Begin algorithm + + for (int i = 0; i < maxit; i++) { + dx = f(x,Rc,natoms,vol,b2) / derivf(x,Rc,natoms,vol,b2); + x = x - dx; //Update x + if (fabs(dx) < tol) return x; + if (x < 0 || x != x) // solver failed + return -1; + } + return -1; +} + +/* ---------------------------------------------------------------------- + Calculate f(x) + ------------------------------------------------------------------------- */ + +double EwaldDisp::f(double x, double Rc, bigint natoms, double vol, double b2) +{ + double a = Rc*x; + double f = 0.0; + + if (function[1] || function[2]) { // LJ + f = (4.0*MY_PI*b2*powint(x,4)/vol/sqrt((double)natoms)*erfc(a) * + (6.0*powint(a,-5) + 6.0*powint(a,-3) + 3.0/a + a) - accuracy); + } else { // dipole + double rg2 = a*a; + double rg4 = rg2*rg2; + double rg6 = rg4*rg2; + double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; + double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; + f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) * + sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * + exp(-rg2)) - accuracy; + } + + return f; +} + +/* ---------------------------------------------------------------------- + Calculate numerical derivative f'(x) + ------------------------------------------------------------------------- */ + +double EwaldDisp::derivf(double x, double Rc, + bigint natoms, double vol, double b2) +{ + double h = 0.000001; //Derivative step-size + return (f(x + h,Rc,natoms,vol,b2) - f(x,Rc,natoms,vol,b2)) / h; +} diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 02c7118a2b..103e982b82 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -1,165 +1,170 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef KSPACE_CLASS - -KSpaceStyle(ewald/disp,EwaldDisp) - -#else - -#ifndef LMP_EWALD_DISP_H -#define LMP_EWALD_DISP_H - -#include "kspace.h" -#include "math_complex.h" - -namespace LAMMPS_NS { - -#define EWALD_NORDER 6 -#define EWALD_NFUNCS 4 -#define EWALD_MAX_NSUMS 10 -#define EWALD_NSUMS {1, 1, 7, 1} - -typedef struct cvector { complex x, y, z; } cvector; -typedef struct hvector { double x, y, z; } hvector; -typedef struct kvector { long x, y, z; } kvector; - -class EwaldDisp : public KSpace { - public: - EwaldDisp(class LAMMPS *, int, char **); - ~EwaldDisp(); - void init(); - void setup(); - void compute(int, int); - double memory_usage() {return bytes;} - - private: - double unit[6]; - int function[EWALD_NFUNCS], first_output; - - int nkvec, nkvec_max, nevec, nevec_max, - nbox, nfunctions, nsums, sums; - int peratom_allocate_flag; - int nmax; - double bytes; - double gsqmx,q2,b2,M2; - double *kenergy, energy_self[EWALD_NFUNCS]; - double *kvirial, virial_self[EWALD_NFUNCS]; - double **energy_self_peratom; - double **virial_self_peratom; - cvector *ekr_local; - hvector *hvec; - kvector *kvec; - - double mumurd2e, dielectric, *B, volume; - struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS]; - complex *cek_local, *cek_global; - - double rms(int, double, bigint, double, double, double); - void reallocate(); - void allocate_peratom(); - void reallocate_atoms(); - void deallocate(); - void deallocate_peratom(); - void coefficients(); - void init_coeffs(); - void init_coeff_sums(); - void init_self(); - void init_self_peratom(); - void compute_ek(); - void compute_force(); - void compute_surface(); - void compute_energy(); - void compute_energy_peratom(); - void compute_virial(); - void compute_virial_dipole(); - void compute_virial_peratom(); - void compute_slabcorr(); - double NewtonSolve(double, double, bigint, double, double); - double f(double, double, bigint, double, double); - double derivf(double, double, bigint, double, double); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Cannot use EwaldDisp with 2d simulation - -This is a current restriction of this command. - -E: Cannot use nonperiodic boundaries with EwaldDisp - -For kspace style ewald/disp, all 3 dimensions must have periodic -boundaries unless you use the kspace_modify command to define a 2d -slab with a non-periodic z dimension. - -E: Incorrect boundaries with slab EwaldDisp - -Must have periodic x,y dimensions and non-periodic z dimension to use -2d slab option with Ewald. - -E: KSpace style is incompatible with Pair style - -Setting a kspace style requires that a pair style with a long-range -Coulombic or dispersion component be used. - -E: Unsupported mixing rule in kspace_style ewald/disp - -Only geometric mixing is supported. - -E: Unsupported order in kspace_style ewald/disp - -Only 1/r^6 dispersion or dipole terms are supported. - -E: Cannot (yet) use 'electron' units with dipoles - -This feature is not yet supported. - -E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles - -No atoms in system have a non-zero charge or dipole, or are LJ particles. Change -charges/dipoles or change options of the kspace solver/pair style. - -W: System is not charge neutral, net charge = %g - -The total charge on all atoms on the system is not 0.0, which -is not valid for the long-range Coulombic solvers. - -W: Ewald/disp Newton solver failed, using old method to estimate g_ewald - -Self-explanatory. Choosing a different cutoff value may help. - -E: KSpace accuracy too low - -Requested accuracy must be less than 1.0. - -E: Epsilon or sigma reference not set by pair style in ewald/n - -The pair style is not providing the needed epsilon or sigma values. - -U: KSpace accuracy too large to estimate G vector - -Reduce the accuracy request or specify gwald explicitly -via the kspace_modify command. - -*/ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +KSpaceStyle(ewald/disp,EwaldDisp) + +#else + +#ifndef LMP_EWALD_DISP_H +#define LMP_EWALD_DISP_H + +#include "kspace.h" +#include "math_complex.h" + +namespace LAMMPS_NS { + +#define EWALD_NORDER 6 +#define EWALD_NFUNCS 4 +#define EWALD_MAX_NSUMS 10 +#define EWALD_NSUMS {1, 1, 7, 1} + +typedef struct cvector { complex x, y, z; } cvector; +typedef struct hvector { double x, y, z; } hvector; +typedef struct kvector { long x, y, z; } kvector; + +class EwaldDisp : public KSpace { + public: + EwaldDisp(class LAMMPS *, int, char **); + ~EwaldDisp(); + void init(); + void setup(); + void compute(int, int); + double memory_usage() {return bytes;} + + private: + double unit[6]; + int function[EWALD_NFUNCS], first_output; + + int nkvec, nkvec_max, nevec, nevec_max, + nbox, nfunctions, nsums, sums; + int peratom_allocate_flag; + int nmax; + double bytes; + double gsqmx,q2,b2,M2; + double *kenergy, energy_self[EWALD_NFUNCS]; + double *kvirial, virial_self[EWALD_NFUNCS]; + double **energy_self_peratom; + double **virial_self_peratom; + cvector *ekr_local; + hvector *hvec; + kvector *kvec; + + double mumurd2e, dielectric, *B, volume; + struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS]; + complex *cek_local, *cek_global; + + double rms(int, double, bigint, double, double, double); + void reallocate(); + void allocate_peratom(); + void reallocate_atoms(); + void deallocate(); + void deallocate_peratom(); + void coefficients(); + void init_coeffs(); + void init_coeff_sums(); + void init_self(); + void init_self_peratom(); + void compute_ek(); + void compute_force(); + void compute_surface(); + void compute_energy(); + void compute_energy_peratom(); + void compute_virial(); + void compute_virial_dipole(); + void compute_virial_peratom(); + void compute_slabcorr(); + double NewtonSolve(double, double, bigint, double, double); + double f(double, double, bigint, double, double); + double derivf(double, double, bigint, double, double); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use EwaldDisp with 2d simulation + +This is a current restriction of this command. + +E: Cannot use nonperiodic boundaries with EwaldDisp + +For kspace style ewald/disp, all 3 dimensions must have periodic +boundaries unless you use the kspace_modify command to define a 2d +slab with a non-periodic z dimension. + +E: Incorrect boundaries with slab EwaldDisp + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with Ewald. + +E: KSpace style is incompatible with Pair style + +Setting a kspace style requires that a pair style with a long-range +Coulombic or dispersion component be used. + +E: Unsupported mixing rule in kspace_style ewald/disp + +Only geometric mixing is supported. + +E: Unsupported order in kspace_style ewald/disp + +Only 1/r^6 dispersion or dipole terms are supported. + +E: Cannot (yet) use 'electron' units with dipoles + +This feature is not yet supported. + +E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles + +No atoms in system have a non-zero charge or dipole, or are LJ particles. Change +charges/dipoles or change options of the kspace solver/pair style. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for the long-range Coulombic solvers. + +W: Ewald/disp Newton solver failed, using old method to estimate g_ewald + +Self-explanatory. Choosing a different cutoff value may help. + +E: KSpace accuracy too low + +Requested accuracy must be less than 1.0. + +E: Epsilon or sigma reference not set by pair style in ewald/n + +The pair style is not providing the needed epsilon or sigma values. + +U: KSpace accuracy too large to estimate G vector + +Reduce the accuracy request or specify gwald explicitly +via the kspace_modify command. + +E: Cannot (yet) use kspace slab correction with long-range dipoles +and non-neutral systems or per-atom energy + +This feature is not yet supported. + +*/ From 6b5813f25700ea148987ccfcb1e83f5cfd40b046 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:36:55 +0000 Subject: [PATCH 18/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11365 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/kspace_modify.html | 311 --------------------- doc/kspace_modify.txt | 602 +++++++++++++++++++++-------------------- 2 files changed, 304 insertions(+), 609 deletions(-) diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html index ae32582626..0e7dd90187 100644 --- a/doc/kspace_modify.html +++ b/doc/kspace_modify.html @@ -1,312 +1 @@ -
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
- - - - - - -
- -

kspace_modify command -

-

Syntax: -

-
kspace_modify keyword value ... 
-
-
  • one or more keyword/value pairs may be listed - -
  • keyword = mesh or order or order/disp or overlap or minorder or force or gewald or gewald/disp or slab or (nozforce or compute or cutoff/adjust or diff or kmax/ewald or force/disp/real or force/disp/kspace or splittol - -
      mesh value = x y z
-    x,y,z = grid size in each dimension for long-range Coulombics
-  mesh/disp value = x y z
-    x,y,z = grid size in each dimension for 1/r^6 dispersion
-  order value = N
-    N = extent of Gaussian for PPPM or MSM mapping of charge to grid
-  order/disp value = N
-    N = extent of Gaussian for PPPM mapping of dispersion term to grid
-  overlap = yes or no = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
-  minorder value = M
-    M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
-  force value = accuracy (force units)
-  gewald value = rinv (1/distance units)
-    rinv = G-ewald parameter for Coulombics
-  gewald/disp value = rinv (1/distance units)
-    rinv = G-ewald parameter for dispersion
-  slab value = volfactor or nozforce
-    volfactor = ratio of the total extended volume used in the
-      2d approximation compared with the volume of the simulation domain
-  nozforce turns off kspace forces in the z direction
-  compute value = yes or no 
-  cutoff/adjust value = yes or no 
-  fftbench value = yes or no 
-  diff value = ad or ik = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
-  kmax/ewald value = kx ky kz 
-    kx,ky,kz = number of Ewald sum kspace vectors in each dimension
-  mix/disp value = pair or geom or none
-  force/disp/real value = accuracy (force units)
-  force/disp/kspace value = accuracy (force units)
-  splittol value = tol
-    tol = relative size of two eigenvalues (see discussion below) 
-
    - -
-

Examples: -

-
kspace_modify mesh 24 24 30 order 6
-kspace_modify slab 3.0 
-
-

Description: -

-

Set parameters used by the kspace solvers defined by the -kspace_style command. Not all parameters are -relevant to all kspace styles. -

-

The mesh keyword sets the grid size for kspace style pppm or -msm. In the case of PPPM, this is the FFT mesh, and each dimension -must be factorizable into powers of 2, 3, and 5. In the case of MSM, -this is the finest scale real-space mesh, and each dimension must be -factorizable into powers of 2. When this option is not set, the PPPM -or MSM solver chooses its own grid size, consistent with the -user-specified accuracy and pairwise cutoff. Values for x,y,z of -0,0,0 unset the option. -

-

The mesh/disp keyword sets the grid size for kspace style -pppm/disp. This is the FFT mesh for long-range dispersion and ach -dimension must be factorizable into powers of 2, 3, and 5. When this -option is not set, the PPPM solver chooses its own grid size, -consistent with the user-specified accuracy and pairwise cutoff. -Values for x,y,z of 0,0,0 unset the option. -

-

The order keyword determines how many grid spacings an atom's charge -extends when it is mapped to the grid in kspace style pppm or msm. -The default for this parameter is 5 for PPPM and 8 for MSM, which -means each charge spans 5 or 8 grid cells in each dimension, -respectively. For the LAMMPS implementation of MSM, the order can -range from 4 to 10 and must be even. For PPPM, the minimum allowed -setting is 2 and the maximum allowed setting is 7. The larger the -value of this parameter, the smaller that LAMMPS will set the grid -size, to achieve the requested accuracy. Conversely, the smaller the -order value, the larger the grid size will be. Note that there is an -inherent trade-off involved: a small grid will lower the cost of FFTs -or MSM direct sum, but a larger order parameter will increase the cost -of interpolating charge/fields to/from the grid. -

-

The order/disp keyword determines how many grid spacings an atom's -dispersion term extends when it is mapped to the grid in kspace style -pppm/disp. It has the same meaning as the order setting for -Coulombics. -

-

The overlap keyword can be used in conjunction with the minorder -keyword with the PPPM styles to adjust the amount of communication -that occurs when values on the FFT grid are exchangeed between -processors. This communication is distinct from the communication -inherent in the parallel FFTs themselves, and is required because -processors interpolate charge and field values using grid point values -owned by neighboring processors (i.e. ghost point communication). If -the overlap keyword is set to yes then this communication is -allowed to extend beyond nearest-neighbor processors, e.g. when using -lots of processors on a small problem. If it is set to no then the -communication will be limited to nearest-neighbor processors and the -order setting will be reduced if necessary, as explained by the -minorder keyword discussion. The overlap keyword is always set to -yes in MSM. -

-

The minorder keyword allows LAMMPS to reduce the order setting if -necessary to keep the communication of ghost grid point limited to -exchanges between nearest-neighbor processors. See the discussion of -the overlap keyword for details. If the overlap keyword is set to -yes, which is the default, this is never needed. If it set to no -and overlap occurs, then LAMMPS will reduce the order setting, one -step at a time, until the ghost grid overlap only extends to nearest -neighbor processors. The minorder keyword limits how small the -order setting can become. The minimum allowed value for PPPM is 2, -which is the default. If minorder is set to the same value as -order then no reduction is allowed, and LAMMPS will generate an -error if the grid communcation is non-nearest-neighbor and overlap -is set to no. The minorder keyword is not currently supported in -MSM. -

-

The PPPM order parameter may be reset by LAMMPS when it sets up the -FFT grid if the implied grid stencil extends beyond the grid cells -owned by neighboring processors. Typically this will only occur when -small problems are run on large numbers of processors. A warning will -be generated indicating the order parameter is being reduced to allow -LAMMPS to run the problem. Automatic adjustment of the order parameter -is not supported in MSM. -

-

The force keyword overrides the relative accuracy parameter set by -the kspace_style command with an absolute -accuracy. The accuracy determines the RMS error in per-atom forces -calculated by the long-range solver and is thus specified in force -units. A negative value for the accuracy setting means to use the -relative accuracy parameter. The accuracy setting is used in -conjunction with the pairwise cutoff to determine the number of -K-space vectors for style ewald, the FFT grid size for style -pppm, or the real space grid size for style msm. -

-

The gewald keyword sets the value of the Ewald or PPPM G-ewald -parameter for charge as rinv in reciprocal distance units. Without -this setting, LAMMPS chooses the parameter automatically as a function -of cutoff, precision, grid spacing, etc. This means it can vary from -one simulation to the next which may not be desirable for matching a -KSpace solver to a pre-tabulated pairwise potential. This setting can -also be useful if Ewald or PPPM fails to choose a good grid spacing -and G-ewald parameter automatically. If the value is set to 0.0, -LAMMPS will choose the G-ewald parameter automatically. MSM does not -use the gewald parameter. -

-

The gewald/disp keyword sets the value of the Ewald or PPPM G-ewald -parameter for dispersion as rinv in reciprocal distance units. It -has the same meaning as the gewald setting for Coulombics. -

-

The slab keyword allows an Ewald or PPPM solver to be used for a -systems that are periodic in x,y but non-periodic in z - a -boundary setting of "boundary p p f". This is done by -treating the system as if it were periodic in z, but inserting empty -volume between atom slabs and removing dipole inter-slab interactions -so that slab-slab interactions are effectively turned off. The -volfactor value sets the ratio of the extended dimension in z divided -by the actual dimension in z. The recommended value is 3.0. A larger -value is inefficient; a smaller value introduces unwanted slab-slab -interactions. The use of fixed boundaries in z means that the user -must prevent particle migration beyond the initial z-bounds, typically -by providing a wall-style fix. The methodology behind the slab -option is explained in the paper by (Yeh). The slab option -is also extended to non-neutral systems -(Ballenegger). An alternative slab option can be -invoked with the nozforce keyword in lieu of the volfactor. This -turns off all kspace forces in the z direction. The nozforce option -is not supported by MSM. For MSM, any combination of periodic, -non-periodic, or shrink-wrapped boundaries can be set using -boundary (the slab approximation in not needed). The -slab keyword is not currently supported by Ewald or PPPM when using -a triclinic simulation cell. -

-

The compute keyword allows Kspace computations to be turned off, -even though a kspace_style is defined. This is -not useful for running a real simulation, but can be useful for -debugging purposes or for computing only partial forces that do not -include the Kspace contribution. You can also do this by simply not -defining a kspace_style, but a Kspace-compatible -pair_style requires a kspace style to be defined. -This keyword gives you that option. -

-

The cutoff/adjust keyword applies only to MSM. If this option is -turned on, the Coulombic cutoff will be automatically adjusted at the -beginning of the run to give the desired estimated error. Other -cutoffs such as LJ will not be affected. If the grid is not set using -the mesh command, this command will also attempt to use the optimal -grid that minimizes cost using an estimate given by -(Hardy). Note that this cost estimate is not exact, somewhat -experimental, and still may not yield the optimal parameters. -

-

The fftbench keyword applies only to PPPM. It is on by default. If -this option is turned off, LAMMPS will not take the time at the end -of a run to give FFT benchmark timings, and will finish a few seconds -faster than it would if this option were on. -

-

The diff keyword specifies the differentiation scheme used by the -PPPM method to compute forces on particles given electrostatic -potentials on the PPPM mesh. The ik approach is the default for -PPPM and is the original formulation used in (Hockney). It -performs differentiation in Kspace, and uses 3 FFTs to transfer each -component of the computed fields back to real space for total of 4 -FFTs per timestep. -

-

The analytic differentiation ad approach uses only 1 FFT to transfer -information back to real space for a total of 2 FFTs per timestep. It -then performs analytic differentiation on the single quantity to -generate the 3 components of the electric field at each grid point. -This is sometimes referred to as "smoothed" PPPM. This approach -requires a somewhat larger PPPM mesh to achieve the same accuracy as -the ik method. Currently, only the ik method (default) can be -used for a triclinic simulation cell with PPPM. The ad method is -always used for MSM. -

-

IMPORTANT NOTE: Currently, not all PPPM styles support the ad -option. Support for those PPPM variants will be added later. -

-

The kmax/ewald keyword sets the number of kspace vectors in -each dimension for kspace style ewald. The three values must -be positive integers, or else (0,0,0), which unsets the option. -When this option is not -set, the Ewald sum scheme chooses its own kspace vectors, -consistent with the -user-specified accuracy and pairwise cutoff. In any case, -if kspace style ewald is invoked, the values used -are printed to the screen and -the log file at the start of the run. -

-

With the mix/disp keyword one can select the mixing rule for the -dispersion coefficients. With pair, the dispersion coefficients of -unlike types are computed as indicated with -pair_modify. With geom, geometric mixing is -enforced on the dispersion coefficients in the kspace -coefficients. When using the arithmetic mixing rule, this will -speed-up the simulations but introduces some error in the force -computations, as shown in (Wennberg). With none, it is -assumed that no mixing rule is applicable. Splitting of the dispersion -coefficients will be performed as described in -(Isele-Holder). This splitting can be influenced with -the splittol keywords. Only the eigenvalues that are larger than tol -compared to the largest eigenvalues are included. Using this keywords -the original matrix of dispersion coefficients is approximated. This -leads to faster computations, but the accuracy in the reciprocal space -computations of the dispersion part is decreased. -

-

The force/disp/real and force/disp/kspace keywords set the force -accuracy for the real and space computations for the dispersion part -of pppm/disp. as shown in (Isele-Holder), optimal -performance and accuracy in the results is obtained when these values -are different. -

-

Restrictions: none -

-

Related commands: -

-

kspace_style, boundary -

-

Default: -

-

The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = -5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, -gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = -yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, -force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = 1.0e-6. -

-
- - - -

(Hockney) Hockney and Eastwood, Computer Simulation Using Particles, -Adam Hilger, NY (1989). -

- - -

(Yeh) Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). -

- - -

(Ballenegger) Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 -(2009). -

- - -

(Hardy) David Hardy thesis: Multilevel Summation for the Fast -Evaluation of Forces for the Simulation of Biomolecules, University of -Illinois at Urbana-Champaign, (2006). -

- - -

(Isele-Holder) Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J -Chem Theory Comput, 9, 5412 (2013). -

- - -

(Wennberg) Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, -9, 3527 (2013). -

- diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index 34ba190722..d6fdef3f2e 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -1,298 +1,304 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -kspace_modify command :h3 - -[Syntax:] - -kspace_modify keyword value ... :pre - -one or more keyword/value pairs may be listed :ulb,l -keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l - {mesh} value = x y z - x,y,z = grid size in each dimension for long-range Coulombics - {mesh/disp} value = x y z - x,y,z = grid size in each dimension for 1/r^6 dispersion - {order} value = N - N = extent of Gaussian for PPPM or MSM mapping of charge to grid - {order/disp} value = N - N = extent of Gaussian for PPPM mapping of dispersion term to grid - {overlap} = {yes} or {no} = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor - {minorder} value = M - M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication - {force} value = accuracy (force units) - {gewald} value = rinv (1/distance units) - rinv = G-ewald parameter for Coulombics - {gewald/disp} value = rinv (1/distance units) - rinv = G-ewald parameter for dispersion - {slab} value = volfactor or {nozforce} - volfactor = ratio of the total extended volume used in the - 2d approximation compared with the volume of the simulation domain - {nozforce} turns off kspace forces in the z direction - {compute} value = {yes} or {no} - {cutoff/adjust} value = {yes} or {no} - {fftbench} value = {yes} or {no} - {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode - {kmax/ewald} value = kx ky kz - kx,ky,kz = number of Ewald sum kspace vectors in each dimension - {mix/disp} value = {pair} or {geom} or {none} - {force/disp/real} value = accuracy (force units) - {force/disp/kspace} value = accuracy (force units) - {splittol} value = tol - tol = relative size of two eigenvalues (see discussion below) :pre -:ule - -[Examples:] - -kspace_modify mesh 24 24 30 order 6 -kspace_modify slab 3.0 :pre - -[Description:] - -Set parameters used by the kspace solvers defined by the -"kspace_style"_kspace_style.html command. Not all parameters are -relevant to all kspace styles. - -The {mesh} keyword sets the grid size for kspace style {pppm} or -{msm}. In the case of PPPM, this is the FFT mesh, and each dimension -must be factorizable into powers of 2, 3, and 5. In the case of MSM, -this is the finest scale real-space mesh, and each dimension must be -factorizable into powers of 2. When this option is not set, the PPPM -or MSM solver chooses its own grid size, consistent with the -user-specified accuracy and pairwise cutoff. Values for x,y,z of -0,0,0 unset the option. - -The {mesh/disp} keyword sets the grid size for kspace style -{pppm/disp}. This is the FFT mesh for long-range dispersion and ach -dimension must be factorizable into powers of 2, 3, and 5. When this -option is not set, the PPPM solver chooses its own grid size, -consistent with the user-specified accuracy and pairwise cutoff. -Values for x,y,z of 0,0,0 unset the option. - -The {order} keyword determines how many grid spacings an atom's charge -extends when it is mapped to the grid in kspace style {pppm} or {msm}. -The default for this parameter is 5 for PPPM and 8 for MSM, which -means each charge spans 5 or 8 grid cells in each dimension, -respectively. For the LAMMPS implementation of MSM, the order can -range from 4 to 10 and must be even. For PPPM, the minimum allowed -setting is 2 and the maximum allowed setting is 7. The larger the -value of this parameter, the smaller that LAMMPS will set the grid -size, to achieve the requested accuracy. Conversely, the smaller the -order value, the larger the grid size will be. Note that there is an -inherent trade-off involved: a small grid will lower the cost of FFTs -or MSM direct sum, but a larger order parameter will increase the cost -of interpolating charge/fields to/from the grid. - -The {order/disp} keyword determines how many grid spacings an atom's -dispersion term extends when it is mapped to the grid in kspace style -{pppm/disp}. It has the same meaning as the {order} setting for -Coulombics. - -The {overlap} keyword can be used in conjunction with the {minorder} -keyword with the PPPM styles to adjust the amount of communication -that occurs when values on the FFT grid are exchangeed between -processors. This communication is distinct from the communication -inherent in the parallel FFTs themselves, and is required because -processors interpolate charge and field values using grid point values -owned by neighboring processors (i.e. ghost point communication). If -the {overlap} keyword is set to {yes} then this communication is -allowed to extend beyond nearest-neighbor processors, e.g. when using -lots of processors on a small problem. If it is set to {no} then the -communication will be limited to nearest-neighbor processors and the -{order} setting will be reduced if necessary, as explained by the -{minorder} keyword discussion. The {overlap} keyword is always set to -{yes} in MSM. - -The {minorder} keyword allows LAMMPS to reduce the {order} setting if -necessary to keep the communication of ghost grid point limited to -exchanges between nearest-neighbor processors. See the discussion of -the {overlap} keyword for details. If the {overlap} keyword is set to -{yes}, which is the default, this is never needed. If it set to {no} -and overlap occurs, then LAMMPS will reduce the order setting, one -step at a time, until the ghost grid overlap only extends to nearest -neighbor processors. The {minorder} keyword limits how small the -{order} setting can become. The minimum allowed value for PPPM is 2, -which is the default. If {minorder} is set to the same value as -{order} then no reduction is allowed, and LAMMPS will generate an -error if the grid communcation is non-nearest-neighbor and {overlap} -is set to {no}. The {minorder} keyword is not currently supported in -MSM. - -The PPPM order parameter may be reset by LAMMPS when it sets up the -FFT grid if the implied grid stencil extends beyond the grid cells -owned by neighboring processors. Typically this will only occur when -small problems are run on large numbers of processors. A warning will -be generated indicating the order parameter is being reduced to allow -LAMMPS to run the problem. Automatic adjustment of the order parameter -is not supported in MSM. - -The {force} keyword overrides the relative accuracy parameter set by -the "kspace_style"_kspace_style.html command with an absolute -accuracy. The accuracy determines the RMS error in per-atom forces -calculated by the long-range solver and is thus specified in force -units. A negative value for the accuracy setting means to use the -relative accuracy parameter. The accuracy setting is used in -conjunction with the pairwise cutoff to determine the number of -K-space vectors for style {ewald}, the FFT grid size for style -{pppm}, or the real space grid size for style {msm}. - -The {gewald} keyword sets the value of the Ewald or PPPM G-ewald -parameter for charge as {rinv} in reciprocal distance units. Without -this setting, LAMMPS chooses the parameter automatically as a function -of cutoff, precision, grid spacing, etc. This means it can vary from -one simulation to the next which may not be desirable for matching a -KSpace solver to a pre-tabulated pairwise potential. This setting can -also be useful if Ewald or PPPM fails to choose a good grid spacing -and G-ewald parameter automatically. If the value is set to 0.0, -LAMMPS will choose the G-ewald parameter automatically. MSM does not -use the {gewald} parameter. - -The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald -parameter for dispersion as {rinv} in reciprocal distance units. It -has the same meaning as the {gewald} setting for Coulombics. - -The {slab} keyword allows an Ewald or PPPM solver to be used for a -systems that are periodic in x,y but non-periodic in z - a -"boundary"_boundary.html setting of "boundary p p f". This is done by -treating the system as if it were periodic in z, but inserting empty -volume between atom slabs and removing dipole inter-slab interactions -so that slab-slab interactions are effectively turned off. The -volfactor value sets the ratio of the extended dimension in z divided -by the actual dimension in z. The recommended value is 3.0. A larger -value is inefficient; a smaller value introduces unwanted slab-slab -interactions. The use of fixed boundaries in z means that the user -must prevent particle migration beyond the initial z-bounds, typically -by providing a wall-style fix. The methodology behind the {slab} -option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option -is also extended to non-neutral systems -"(Ballenegger)"_#Ballenegger. An alternative slab option can be -invoked with the {nozforce} keyword in lieu of the volfactor. This -turns off all kspace forces in the z direction. The {nozforce} option -is not supported by MSM. For MSM, any combination of periodic, -non-periodic, or shrink-wrapped boundaries can be set using -"boundary"_boundary.html (the slab approximation in not needed). The -{slab} keyword is not currently supported by Ewald or PPPM when using -a triclinic simulation cell. - -The {compute} keyword allows Kspace computations to be turned off, -even though a "kspace_style"_kspace_style.html is defined. This is -not useful for running a real simulation, but can be useful for -debugging purposes or for computing only partial forces that do not -include the Kspace contribution. You can also do this by simply not -defining a "kspace_style"_kspace_style.html, but a Kspace-compatible -"pair_style"_pair_style.html requires a kspace style to be defined. -This keyword gives you that option. - -The {cutoff/adjust} keyword applies only to MSM. If this option is -turned on, the Coulombic cutoff will be automatically adjusted at the -beginning of the run to give the desired estimated error. Other -cutoffs such as LJ will not be affected. If the grid is not set using -the {mesh} command, this command will also attempt to use the optimal -grid that minimizes cost using an estimate given by -"(Hardy)"_#Hardy. Note that this cost estimate is not exact, somewhat -experimental, and still may not yield the optimal parameters. - -The {fftbench} keyword applies only to PPPM. It is on by default. If -this option is turned off, LAMMPS will not take the time at the end -of a run to give FFT benchmark timings, and will finish a few seconds -faster than it would if this option were on. - -The {diff} keyword specifies the differentiation scheme used by the -PPPM method to compute forces on particles given electrostatic -potentials on the PPPM mesh. The {ik} approach is the default for -PPPM and is the original formulation used in "(Hockney)"_#Hockney. It -performs differentiation in Kspace, and uses 3 FFTs to transfer each -component of the computed fields back to real space for total of 4 -FFTs per timestep. - -The analytic differentiation {ad} approach uses only 1 FFT to transfer -information back to real space for a total of 2 FFTs per timestep. It -then performs analytic differentiation on the single quantity to -generate the 3 components of the electric field at each grid point. -This is sometimes referred to as "smoothed" PPPM. This approach -requires a somewhat larger PPPM mesh to achieve the same accuracy as -the {ik} method. Currently, only the {ik} method (default) can be -used for a triclinic simulation cell with PPPM. The {ad} method is -always used for MSM. - -IMPORTANT NOTE: Currently, not all PPPM styles support the {ad} -option. Support for those PPPM variants will be added later. - -The {kmax/ewald} keyword sets the number of kspace vectors in -each dimension for kspace style {ewald}. The three values must -be positive integers, or else (0,0,0), which unsets the option. -When this option is not -set, the Ewald sum scheme chooses its own kspace vectors, -consistent with the -user-specified accuracy and pairwise cutoff. In any case, -if kspace style {ewald} is invoked, the values used -are printed to the screen and -the log file at the start of the run. - -With the {mix/disp{ keyword one can select the mixing rule for the -dispersion coefficients. With {pair}, the dispersion coefficients of -unlike types are computed as indicated with -"pair_modify"_pair_modify.html. With {geom}, geometric mixing is -enforced on the dispersion coefficients in the kspace -coefficients. When using the arithmetic mixing rule, this will -speed-up the simulations but introduces some error in the force -computations, as shown in "(Wennberg)"_#Wennberg. With {none}, it is -assumed that no mixing rule is applicable. Splitting of the dispersion -coefficients will be performed as described in -"(Isele-Holder)"_#Isele-Holder. This splitting can be influenced with -the {splittol} keywords. Only the eigenvalues that are larger than tol -compared to the largest eigenvalues are included. Using this keywords -the original matrix of dispersion coefficients is approximated. This -leads to faster computations, but the accuracy in the reciprocal space -computations of the dispersion part is decreased. - -The {force/disp/real} and {force/disp/kspace} keywords set the force -accuracy for the real and space computations for the dispersion part -of pppm/disp. as shown in "(Isele-Holder)"_#Isele-Holder, optimal -performance and accuracy in the results is obtained when these values -are different. - -[Restrictions:] none - -[Related commands:] - -"kspace_style"_kspace_style.html, "boundary"_boundary.html - -[Default:] - -The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = -5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, -gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = -yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, -force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = 1.0e-6. - -:line - -:link(Hockney) -[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles, -Adam Hilger, NY (1989). - -:link(Yeh) -[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). - -:link(Ballenegger) -[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 -(2009). - -:link(Hardy) -[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast -Evaluation of Forces for the Simulation of Biomolecules, University of -Illinois at Urbana-Champaign, (2006). - -:link(Isele-Holder) -[(Isele-Holder)] Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J -Chem Theory Comput, 9, 5412 (2013). - -:link(Wennberg) -[(Wennberg)] Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, -9, 3527 (2013). +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +kspace_modify command :h3 + +[Syntax:] + +kspace_modify keyword value ... :pre + +one or more keyword/value pairs may be listed :ulb,l +keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l + {mesh} value = x y z + x,y,z = grid size in each dimension for long-range Coulombics + {mesh/disp} value = x y z + x,y,z = grid size in each dimension for 1/r^6 dispersion + {order} value = N + N = extent of Gaussian for PPPM or MSM mapping of charge to grid + {order/disp} value = N + N = extent of Gaussian for PPPM mapping of dispersion term to grid + {overlap} = {yes} or {no} = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor + {minorder} value = M + M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication + {force} value = accuracy (force units) + {gewald} value = rinv (1/distance units) + rinv = G-ewald parameter for Coulombics + {gewald/disp} value = rinv (1/distance units) + rinv = G-ewald parameter for dispersion + {slab} value = volfactor or {nozforce} + volfactor = ratio of the total extended volume used in the + 2d approximation compared with the volume of the simulation domain + {nozforce} turns off kspace forces in the z direction + {compute} value = {yes} or {no} + {cutoff/adjust} value = {yes} or {no} + {fftbench} value = {yes} or {no} + {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode + {kmax/ewald} value = kx ky kz + kx,ky,kz = number of Ewald sum kspace vectors in each dimension + {mix/disp} value = {pair} or {geom} or {none} + {force/disp/real} value = accuracy (force units) + {force/disp/kspace} value = accuracy (force units) + {splittol} value = tol + tol = relative size of two eigenvalues (see discussion below) :pre +:ule + +[Examples:] + +kspace_modify mesh 24 24 30 order 6 +kspace_modify slab 3.0 :pre + +[Description:] + +Set parameters used by the kspace solvers defined by the +"kspace_style"_kspace_style.html command. Not all parameters are +relevant to all kspace styles. + +The {mesh} keyword sets the grid size for kspace style {pppm} or +{msm}. In the case of PPPM, this is the FFT mesh, and each dimension +must be factorizable into powers of 2, 3, and 5. In the case of MSM, +this is the finest scale real-space mesh, and each dimension must be +factorizable into powers of 2. When this option is not set, the PPPM +or MSM solver chooses its own grid size, consistent with the +user-specified accuracy and pairwise cutoff. Values for x,y,z of +0,0,0 unset the option. + +The {mesh/disp} keyword sets the grid size for kspace style +{pppm/disp}. This is the FFT mesh for long-range dispersion and ach +dimension must be factorizable into powers of 2, 3, and 5. When this +option is not set, the PPPM solver chooses its own grid size, +consistent with the user-specified accuracy and pairwise cutoff. +Values for x,y,z of 0,0,0 unset the option. + +The {order} keyword determines how many grid spacings an atom's charge +extends when it is mapped to the grid in kspace style {pppm} or {msm}. +The default for this parameter is 5 for PPPM and 8 for MSM, which +means each charge spans 5 or 8 grid cells in each dimension, +respectively. For the LAMMPS implementation of MSM, the order can +range from 4 to 10 and must be even. For PPPM, the minimum allowed +setting is 2 and the maximum allowed setting is 7. The larger the +value of this parameter, the smaller that LAMMPS will set the grid +size, to achieve the requested accuracy. Conversely, the smaller the +order value, the larger the grid size will be. Note that there is an +inherent trade-off involved: a small grid will lower the cost of FFTs +or MSM direct sum, but a larger order parameter will increase the cost +of interpolating charge/fields to/from the grid. + +The {order/disp} keyword determines how many grid spacings an atom's +dispersion term extends when it is mapped to the grid in kspace style +{pppm/disp}. It has the same meaning as the {order} setting for +Coulombics. + +The {overlap} keyword can be used in conjunction with the {minorder} +keyword with the PPPM styles to adjust the amount of communication +that occurs when values on the FFT grid are exchangeed between +processors. This communication is distinct from the communication +inherent in the parallel FFTs themselves, and is required because +processors interpolate charge and field values using grid point values +owned by neighboring processors (i.e. ghost point communication). If +the {overlap} keyword is set to {yes} then this communication is +allowed to extend beyond nearest-neighbor processors, e.g. when using +lots of processors on a small problem. If it is set to {no} then the +communication will be limited to nearest-neighbor processors and the +{order} setting will be reduced if necessary, as explained by the +{minorder} keyword discussion. The {overlap} keyword is always set to +{yes} in MSM. + +The {minorder} keyword allows LAMMPS to reduce the {order} setting if +necessary to keep the communication of ghost grid point limited to +exchanges between nearest-neighbor processors. See the discussion of +the {overlap} keyword for details. If the {overlap} keyword is set to +{yes}, which is the default, this is never needed. If it set to {no} +and overlap occurs, then LAMMPS will reduce the order setting, one +step at a time, until the ghost grid overlap only extends to nearest +neighbor processors. The {minorder} keyword limits how small the +{order} setting can become. The minimum allowed value for PPPM is 2, +which is the default. If {minorder} is set to the same value as +{order} then no reduction is allowed, and LAMMPS will generate an +error if the grid communcation is non-nearest-neighbor and {overlap} +is set to {no}. The {minorder} keyword is not currently supported in +MSM. + +The PPPM order parameter may be reset by LAMMPS when it sets up the +FFT grid if the implied grid stencil extends beyond the grid cells +owned by neighboring processors. Typically this will only occur when +small problems are run on large numbers of processors. A warning will +be generated indicating the order parameter is being reduced to allow +LAMMPS to run the problem. Automatic adjustment of the order parameter +is not supported in MSM. + +The {force} keyword overrides the relative accuracy parameter set by +the "kspace_style"_kspace_style.html command with an absolute +accuracy. The accuracy determines the RMS error in per-atom forces +calculated by the long-range solver and is thus specified in force +units. A negative value for the accuracy setting means to use the +relative accuracy parameter. The accuracy setting is used in +conjunction with the pairwise cutoff to determine the number of +K-space vectors for style {ewald}, the FFT grid size for style +{pppm}, or the real space grid size for style {msm}. + +The {gewald} keyword sets the value of the Ewald or PPPM G-ewald +parameter for charge as {rinv} in reciprocal distance units. Without +this setting, LAMMPS chooses the parameter automatically as a function +of cutoff, precision, grid spacing, etc. This means it can vary from +one simulation to the next which may not be desirable for matching a +KSpace solver to a pre-tabulated pairwise potential. This setting can +also be useful if Ewald or PPPM fails to choose a good grid spacing +and G-ewald parameter automatically. If the value is set to 0.0, +LAMMPS will choose the G-ewald parameter automatically. MSM does not +use the {gewald} parameter. + +The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald +parameter for dispersion as {rinv} in reciprocal distance units. It +has the same meaning as the {gewald} setting for Coulombics. + +The {slab} keyword allows an Ewald or PPPM solver to be used for a +systems that are periodic in x,y but non-periodic in z - a +"boundary"_boundary.html setting of "boundary p p f". This is done by +treating the system as if it were periodic in z, but inserting empty +volume between atom slabs and removing dipole inter-slab interactions +so that slab-slab interactions are effectively turned off. The +volfactor value sets the ratio of the extended dimension in z divided +by the actual dimension in z. The recommended value is 3.0. A larger +value is inefficient; a smaller value introduces unwanted slab-slab +interactions. The use of fixed boundaries in z means that the user +must prevent particle migration beyond the initial z-bounds, typically +by providing a wall-style fix. The methodology behind the {slab} +option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option +is also extended to non-neutral systems +"(Ballenegger)"_#Ballenegger. An alternative slab option can be +invoked with the {nozforce} keyword in lieu of the volfactor. This +turns off all kspace forces in the z direction. The {nozforce} option +is not supported by MSM. For MSM, any combination of periodic, +non-periodic, or shrink-wrapped boundaries can be set using +"boundary"_boundary.html (the slab approximation in not needed). The +{slab} keyword is not currently supported by Ewald or PPPM when using +a triclinic simulation cell. The slab correction has also been +extended to point dipole interactions "(Klapp)"_#Klapp in +"kspace_style"_kspace_style.html {ewald/disp}. + +The {compute} keyword allows Kspace computations to be turned off, +even though a "kspace_style"_kspace_style.html is defined. This is +not useful for running a real simulation, but can be useful for +debugging purposes or for computing only partial forces that do not +include the Kspace contribution. You can also do this by simply not +defining a "kspace_style"_kspace_style.html, but a Kspace-compatible +"pair_style"_pair_style.html requires a kspace style to be defined. +This keyword gives you that option. + +The {cutoff/adjust} keyword applies only to MSM. If this option is +turned on, the Coulombic cutoff will be automatically adjusted at the +beginning of the run to give the desired estimated error. Other +cutoffs such as LJ will not be affected. If the grid is not set using +the {mesh} command, this command will also attempt to use the optimal +grid that minimizes cost using an estimate given by +"(Hardy)"_#Hardy. Note that this cost estimate is not exact, somewhat +experimental, and still may not yield the optimal parameters. + +The {fftbench} keyword applies only to PPPM. It is on by default. If +this option is turned off, LAMMPS will not take the time at the end +of a run to give FFT benchmark timings, and will finish a few seconds +faster than it would if this option were on. + +The {diff} keyword specifies the differentiation scheme used by the +PPPM method to compute forces on particles given electrostatic +potentials on the PPPM mesh. The {ik} approach is the default for +PPPM and is the original formulation used in "(Hockney)"_#Hockney. It +performs differentiation in Kspace, and uses 3 FFTs to transfer each +component of the computed fields back to real space for total of 4 +FFTs per timestep. + +The analytic differentiation {ad} approach uses only 1 FFT to transfer +information back to real space for a total of 2 FFTs per timestep. It +then performs analytic differentiation on the single quantity to +generate the 3 components of the electric field at each grid point. +This is sometimes referred to as "smoothed" PPPM. This approach +requires a somewhat larger PPPM mesh to achieve the same accuracy as +the {ik} method. Currently, only the {ik} method (default) can be +used for a triclinic simulation cell with PPPM. The {ad} method is +always used for MSM. + +IMPORTANT NOTE: Currently, not all PPPM styles support the {ad} +option. Support for those PPPM variants will be added later. + +The {kmax/ewald} keyword sets the number of kspace vectors in +each dimension for kspace style {ewald}. The three values must +be positive integers, or else (0,0,0), which unsets the option. +When this option is not +set, the Ewald sum scheme chooses its own kspace vectors, +consistent with the +user-specified accuracy and pairwise cutoff. In any case, +if kspace style {ewald} is invoked, the values used +are printed to the screen and +the log file at the start of the run. + +With the {mix/disp} keyword one can select the mixing rule for the +dispersion coefficients. With {pair}, the dispersion coefficients of +unlike types are computed as indicated with +"pair_modify"_pair_modify.html. With {geom}, geometric mixing is +enforced on the dispersion coefficients in the kspace +coefficients. When using the arithmetic mixing rule, this will +speed-up the simulations but introduces some error in the force +computations, as shown in "(Wennberg)"_#Wennberg. With {none}, it is +assumed that no mixing rule is applicable. Splitting of the dispersion +coefficients will be performed as described in +"(Isele-Holder)"_#Isele-Holder. This splitting can be influenced with +the {splittol} keywords. Only the eigenvalues that are larger than tol +compared to the largest eigenvalues are included. Using this keywords +the original matrix of dispersion coefficients is approximated. This +leads to faster computations, but the accuracy in the reciprocal space +computations of the dispersion part is decreased. + +The {force/disp/real} and {force/disp/kspace} keywords set the force +accuracy for the real and space computations for the dispersion part +of pppm/disp. as shown in "(Isele-Holder)"_#Isele-Holder, optimal +performance and accuracy in the results is obtained when these values +are different. + +[Restrictions:] none + +[Related commands:] + +"kspace_style"_kspace_style.html, "boundary"_boundary.html + +[Default:] + +The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = +5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, +gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = +yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, +force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = +1.0e-6. + +:line + +:link(Hockney) +[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles, +Adam Hilger, NY (1989). + +:link(Yeh) +[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). + +:link(Ballenegger) +[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 +(2009). + +:link(Klapp) +[(Klapp)] Klapp, Schoen, J Chem Phys, 117, 8050 (2002). + +:link(Hardy) +[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast +Evaluation of Forces for the Simulation of Biomolecules, University of +Illinois at Urbana-Champaign, (2006). + +:link(Isele-Holder) +[(Isele-Holder)] Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J +Chem Theory Comput, 9, 5412 (2013). + +:link(Wennberg) +[(Wennberg)] Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, +9, 3527 (2013). From 8431b8f71174dc802f88b7687576976f4dfb79f2 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:37:26 +0000 Subject: [PATCH 19/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11366 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/kspace_modify.html | 318 +++++++++++++++++++++ doc/kspace_modify.txt | 608 ++++++++++++++++++++--------------------- 2 files changed, 622 insertions(+), 304 deletions(-) diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html index 0e7dd90187..dde788c36b 100644 --- a/doc/kspace_modify.html +++ b/doc/kspace_modify.html @@ -1 +1,319 @@ +
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
+ + + + + + +
+ +

kspace_modify command +

+

Syntax: +

+
kspace_modify keyword value ... 
+
+
  • one or more keyword/value pairs may be listed + +
  • keyword = mesh or order or order/disp or overlap or minorder or force or gewald or gewald/disp or slab or (nozforce or compute or cutoff/adjust or diff or kmax/ewald or force/disp/real or force/disp/kspace or splittol + +
      mesh value = x y z
+    x,y,z = grid size in each dimension for long-range Coulombics
+  mesh/disp value = x y z
+    x,y,z = grid size in each dimension for 1/r^6 dispersion
+  order value = N
+    N = extent of Gaussian for PPPM or MSM mapping of charge to grid
+  order/disp value = N
+    N = extent of Gaussian for PPPM mapping of dispersion term to grid
+  overlap = yes or no = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
+  minorder value = M
+    M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
+  force value = accuracy (force units)
+  gewald value = rinv (1/distance units)
+    rinv = G-ewald parameter for Coulombics
+  gewald/disp value = rinv (1/distance units)
+    rinv = G-ewald parameter for dispersion
+  slab value = volfactor or nozforce
+    volfactor = ratio of the total extended volume used in the
+      2d approximation compared with the volume of the simulation domain
+  nozforce turns off kspace forces in the z direction
+  compute value = yes or no 
+  cutoff/adjust value = yes or no 
+  fftbench value = yes or no 
+  diff value = ad or ik = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
+  kmax/ewald value = kx ky kz 
+    kx,ky,kz = number of Ewald sum kspace vectors in each dimension
+  mix/disp value = pair or geom or none
+  force/disp/real value = accuracy (force units)
+  force/disp/kspace value = accuracy (force units)
+  splittol value = tol
+    tol = relative size of two eigenvalues (see discussion below) 
+
    + +
+

Examples: +

+
kspace_modify mesh 24 24 30 order 6
+kspace_modify slab 3.0 
+
+

Description: +

+

Set parameters used by the kspace solvers defined by the +kspace_style command. Not all parameters are +relevant to all kspace styles. +

+

The mesh keyword sets the grid size for kspace style pppm or +msm. In the case of PPPM, this is the FFT mesh, and each dimension +must be factorizable into powers of 2, 3, and 5. In the case of MSM, +this is the finest scale real-space mesh, and each dimension must be +factorizable into powers of 2. When this option is not set, the PPPM +or MSM solver chooses its own grid size, consistent with the +user-specified accuracy and pairwise cutoff. Values for x,y,z of +0,0,0 unset the option. +

+

The mesh/disp keyword sets the grid size for kspace style +pppm/disp. This is the FFT mesh for long-range dispersion and ach +dimension must be factorizable into powers of 2, 3, and 5. When this +option is not set, the PPPM solver chooses its own grid size, +consistent with the user-specified accuracy and pairwise cutoff. +Values for x,y,z of 0,0,0 unset the option. +

+

The order keyword determines how many grid spacings an atom's charge +extends when it is mapped to the grid in kspace style pppm or msm. +The default for this parameter is 5 for PPPM and 8 for MSM, which +means each charge spans 5 or 8 grid cells in each dimension, +respectively. For the LAMMPS implementation of MSM, the order can +range from 4 to 10 and must be even. For PPPM, the minimum allowed +setting is 2 and the maximum allowed setting is 7. The larger the +value of this parameter, the smaller that LAMMPS will set the grid +size, to achieve the requested accuracy. Conversely, the smaller the +order value, the larger the grid size will be. Note that there is an +inherent trade-off involved: a small grid will lower the cost of FFTs +or MSM direct sum, but a larger order parameter will increase the cost +of interpolating charge/fields to/from the grid. +

+

The order/disp keyword determines how many grid spacings an atom's +dispersion term extends when it is mapped to the grid in kspace style +pppm/disp. It has the same meaning as the order setting for +Coulombics. +

+

The overlap keyword can be used in conjunction with the minorder +keyword with the PPPM styles to adjust the amount of communication +that occurs when values on the FFT grid are exchangeed between +processors. This communication is distinct from the communication +inherent in the parallel FFTs themselves, and is required because +processors interpolate charge and field values using grid point values +owned by neighboring processors (i.e. ghost point communication). If +the overlap keyword is set to yes then this communication is +allowed to extend beyond nearest-neighbor processors, e.g. when using +lots of processors on a small problem. If it is set to no then the +communication will be limited to nearest-neighbor processors and the +order setting will be reduced if necessary, as explained by the +minorder keyword discussion. The overlap keyword is always set to +yes in MSM. +

+

The minorder keyword allows LAMMPS to reduce the order setting if +necessary to keep the communication of ghost grid point limited to +exchanges between nearest-neighbor processors. See the discussion of +the overlap keyword for details. If the overlap keyword is set to +yes, which is the default, this is never needed. If it set to no +and overlap occurs, then LAMMPS will reduce the order setting, one +step at a time, until the ghost grid overlap only extends to nearest +neighbor processors. The minorder keyword limits how small the +order setting can become. The minimum allowed value for PPPM is 2, +which is the default. If minorder is set to the same value as +order then no reduction is allowed, and LAMMPS will generate an +error if the grid communcation is non-nearest-neighbor and overlap +is set to no. The minorder keyword is not currently supported in +MSM. +

+

The PPPM order parameter may be reset by LAMMPS when it sets up the +FFT grid if the implied grid stencil extends beyond the grid cells +owned by neighboring processors. Typically this will only occur when +small problems are run on large numbers of processors. A warning will +be generated indicating the order parameter is being reduced to allow +LAMMPS to run the problem. Automatic adjustment of the order parameter +is not supported in MSM. +

+

The force keyword overrides the relative accuracy parameter set by +the kspace_style command with an absolute +accuracy. The accuracy determines the RMS error in per-atom forces +calculated by the long-range solver and is thus specified in force +units. A negative value for the accuracy setting means to use the +relative accuracy parameter. The accuracy setting is used in +conjunction with the pairwise cutoff to determine the number of +K-space vectors for style ewald, the FFT grid size for style +pppm, or the real space grid size for style msm. +

+

The gewald keyword sets the value of the Ewald or PPPM G-ewald +parameter for charge as rinv in reciprocal distance units. Without +this setting, LAMMPS chooses the parameter automatically as a function +of cutoff, precision, grid spacing, etc. This means it can vary from +one simulation to the next which may not be desirable for matching a +KSpace solver to a pre-tabulated pairwise potential. This setting can +also be useful if Ewald or PPPM fails to choose a good grid spacing +and G-ewald parameter automatically. If the value is set to 0.0, +LAMMPS will choose the G-ewald parameter automatically. MSM does not +use the gewald parameter. +

+

The gewald/disp keyword sets the value of the Ewald or PPPM G-ewald +parameter for dispersion as rinv in reciprocal distance units. It +has the same meaning as the gewald setting for Coulombics. +

+

The slab keyword allows an Ewald or PPPM solver to be used for a +systems that are periodic in x,y but non-periodic in z - a +boundary setting of "boundary p p f". This is done by +treating the system as if it were periodic in z, but inserting empty +volume between atom slabs and removing dipole inter-slab interactions +so that slab-slab interactions are effectively turned off. The +volfactor value sets the ratio of the extended dimension in z divided +by the actual dimension in z. The recommended value is 3.0. A larger +value is inefficient; a smaller value introduces unwanted slab-slab +interactions. The use of fixed boundaries in z means that the user +must prevent particle migration beyond the initial z-bounds, typically +by providing a wall-style fix. The methodology behind the slab +option is explained in the paper by (Yeh). The slab option +is also extended to non-neutral systems +(Ballenegger). An alternative slab option can be +invoked with the nozforce keyword in lieu of the volfactor. This +turns off all kspace forces in the z direction. The nozforce option +is not supported by MSM. For MSM, any combination of periodic, +non-periodic, or shrink-wrapped boundaries can be set using +boundary (the slab approximation in not needed). The +slab keyword is not currently supported by Ewald or PPPM when using +a triclinic simulation cell. The slab correction has also been +extended to point dipole interactions (Klapp) in +kspace_style ewald/disp. +

+

The compute keyword allows Kspace computations to be turned off, +even though a kspace_style is defined. This is +not useful for running a real simulation, but can be useful for +debugging purposes or for computing only partial forces that do not +include the Kspace contribution. You can also do this by simply not +defining a kspace_style, but a Kspace-compatible +pair_style requires a kspace style to be defined. +This keyword gives you that option. +

+

The cutoff/adjust keyword applies only to MSM. If this option is +turned on, the Coulombic cutoff will be automatically adjusted at the +beginning of the run to give the desired estimated error. Other +cutoffs such as LJ will not be affected. If the grid is not set using +the mesh command, this command will also attempt to use the optimal +grid that minimizes cost using an estimate given by +(Hardy). Note that this cost estimate is not exact, somewhat +experimental, and still may not yield the optimal parameters. +

+

The fftbench keyword applies only to PPPM. It is on by default. If +this option is turned off, LAMMPS will not take the time at the end +of a run to give FFT benchmark timings, and will finish a few seconds +faster than it would if this option were on. +

+

The diff keyword specifies the differentiation scheme used by the +PPPM method to compute forces on particles given electrostatic +potentials on the PPPM mesh. The ik approach is the default for +PPPM and is the original formulation used in (Hockney). It +performs differentiation in Kspace, and uses 3 FFTs to transfer each +component of the computed fields back to real space for total of 4 +FFTs per timestep. +

+

The analytic differentiation ad approach uses only 1 FFT to transfer +information back to real space for a total of 2 FFTs per timestep. It +then performs analytic differentiation on the single quantity to +generate the 3 components of the electric field at each grid point. +This is sometimes referred to as "smoothed" PPPM. This approach +requires a somewhat larger PPPM mesh to achieve the same accuracy as +the ik method. Currently, only the ik method (default) can be +used for a triclinic simulation cell with PPPM. The ad method is +always used for MSM. +

+

IMPORTANT NOTE: Currently, not all PPPM styles support the ad +option. Support for those PPPM variants will be added later. +

+

The kmax/ewald keyword sets the number of kspace vectors in +each dimension for kspace style ewald. The three values must +be positive integers, or else (0,0,0), which unsets the option. +When this option is not +set, the Ewald sum scheme chooses its own kspace vectors, +consistent with the +user-specified accuracy and pairwise cutoff. In any case, +if kspace style ewald is invoked, the values used +are printed to the screen and +the log file at the start of the run. +

+

With the mix/disp keyword one can select the mixing rule for the +dispersion coefficients. With pair, the dispersion coefficients of +unlike types are computed as indicated with +pair_modify. With geom, geometric mixing is +enforced on the dispersion coefficients in the kspace +coefficients. When using the arithmetic mixing rule, this will +speed-up the simulations but introduces some error in the force +computations, as shown in (Wennberg). With none, it is +assumed that no mixing rule is applicable. Splitting of the dispersion +coefficients will be performed as described in +(Isele-Holder). This splitting can be influenced with +the splittol keywords. Only the eigenvalues that are larger than tol +compared to the largest eigenvalues are included. Using this keywords +the original matrix of dispersion coefficients is approximated. This +leads to faster computations, but the accuracy in the reciprocal space +computations of the dispersion part is decreased. +

+

The force/disp/real and force/disp/kspace keywords set the force +accuracy for the real and space computations for the dispersion part +of pppm/disp. as shown in (Isele-Holder), optimal +performance and accuracy in the results is obtained when these values +are different. +

+

Restrictions: none +

+

Related commands: +

+

kspace_style, boundary +

+

Default: +

+

The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = +5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, +gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = +yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, +force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = +1.0e-6. +

+
+ + + +

(Hockney) Hockney and Eastwood, Computer Simulation Using Particles, +Adam Hilger, NY (1989). +

+ + +

(Yeh) Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). +

+ + +

(Ballenegger) Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 +(2009). +

+ + +

(Klapp) Klapp, Schoen, J Chem Phys, 117, 8050 (2002). +

+ + +

(Hardy) David Hardy thesis: Multilevel Summation for the Fast +Evaluation of Forces for the Simulation of Biomolecules, University of +Illinois at Urbana-Champaign, (2006). +

+ + +

(Isele-Holder) Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J +Chem Theory Comput, 9, 5412 (2013). +

+ + +

(Wennberg) Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, +9, 3527 (2013). +

+ diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index d6fdef3f2e..2fa013e70b 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -1,304 +1,304 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -kspace_modify command :h3 - -[Syntax:] - -kspace_modify keyword value ... :pre - -one or more keyword/value pairs may be listed :ulb,l -keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l - {mesh} value = x y z - x,y,z = grid size in each dimension for long-range Coulombics - {mesh/disp} value = x y z - x,y,z = grid size in each dimension for 1/r^6 dispersion - {order} value = N - N = extent of Gaussian for PPPM or MSM mapping of charge to grid - {order/disp} value = N - N = extent of Gaussian for PPPM mapping of dispersion term to grid - {overlap} = {yes} or {no} = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor - {minorder} value = M - M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication - {force} value = accuracy (force units) - {gewald} value = rinv (1/distance units) - rinv = G-ewald parameter for Coulombics - {gewald/disp} value = rinv (1/distance units) - rinv = G-ewald parameter for dispersion - {slab} value = volfactor or {nozforce} - volfactor = ratio of the total extended volume used in the - 2d approximation compared with the volume of the simulation domain - {nozforce} turns off kspace forces in the z direction - {compute} value = {yes} or {no} - {cutoff/adjust} value = {yes} or {no} - {fftbench} value = {yes} or {no} - {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode - {kmax/ewald} value = kx ky kz - kx,ky,kz = number of Ewald sum kspace vectors in each dimension - {mix/disp} value = {pair} or {geom} or {none} - {force/disp/real} value = accuracy (force units) - {force/disp/kspace} value = accuracy (force units) - {splittol} value = tol - tol = relative size of two eigenvalues (see discussion below) :pre -:ule - -[Examples:] - -kspace_modify mesh 24 24 30 order 6 -kspace_modify slab 3.0 :pre - -[Description:] - -Set parameters used by the kspace solvers defined by the -"kspace_style"_kspace_style.html command. Not all parameters are -relevant to all kspace styles. - -The {mesh} keyword sets the grid size for kspace style {pppm} or -{msm}. In the case of PPPM, this is the FFT mesh, and each dimension -must be factorizable into powers of 2, 3, and 5. In the case of MSM, -this is the finest scale real-space mesh, and each dimension must be -factorizable into powers of 2. When this option is not set, the PPPM -or MSM solver chooses its own grid size, consistent with the -user-specified accuracy and pairwise cutoff. Values for x,y,z of -0,0,0 unset the option. - -The {mesh/disp} keyword sets the grid size for kspace style -{pppm/disp}. This is the FFT mesh for long-range dispersion and ach -dimension must be factorizable into powers of 2, 3, and 5. When this -option is not set, the PPPM solver chooses its own grid size, -consistent with the user-specified accuracy and pairwise cutoff. -Values for x,y,z of 0,0,0 unset the option. - -The {order} keyword determines how many grid spacings an atom's charge -extends when it is mapped to the grid in kspace style {pppm} or {msm}. -The default for this parameter is 5 for PPPM and 8 for MSM, which -means each charge spans 5 or 8 grid cells in each dimension, -respectively. For the LAMMPS implementation of MSM, the order can -range from 4 to 10 and must be even. For PPPM, the minimum allowed -setting is 2 and the maximum allowed setting is 7. The larger the -value of this parameter, the smaller that LAMMPS will set the grid -size, to achieve the requested accuracy. Conversely, the smaller the -order value, the larger the grid size will be. Note that there is an -inherent trade-off involved: a small grid will lower the cost of FFTs -or MSM direct sum, but a larger order parameter will increase the cost -of interpolating charge/fields to/from the grid. - -The {order/disp} keyword determines how many grid spacings an atom's -dispersion term extends when it is mapped to the grid in kspace style -{pppm/disp}. It has the same meaning as the {order} setting for -Coulombics. - -The {overlap} keyword can be used in conjunction with the {minorder} -keyword with the PPPM styles to adjust the amount of communication -that occurs when values on the FFT grid are exchangeed between -processors. This communication is distinct from the communication -inherent in the parallel FFTs themselves, and is required because -processors interpolate charge and field values using grid point values -owned by neighboring processors (i.e. ghost point communication). If -the {overlap} keyword is set to {yes} then this communication is -allowed to extend beyond nearest-neighbor processors, e.g. when using -lots of processors on a small problem. If it is set to {no} then the -communication will be limited to nearest-neighbor processors and the -{order} setting will be reduced if necessary, as explained by the -{minorder} keyword discussion. The {overlap} keyword is always set to -{yes} in MSM. - -The {minorder} keyword allows LAMMPS to reduce the {order} setting if -necessary to keep the communication of ghost grid point limited to -exchanges between nearest-neighbor processors. See the discussion of -the {overlap} keyword for details. If the {overlap} keyword is set to -{yes}, which is the default, this is never needed. If it set to {no} -and overlap occurs, then LAMMPS will reduce the order setting, one -step at a time, until the ghost grid overlap only extends to nearest -neighbor processors. The {minorder} keyword limits how small the -{order} setting can become. The minimum allowed value for PPPM is 2, -which is the default. If {minorder} is set to the same value as -{order} then no reduction is allowed, and LAMMPS will generate an -error if the grid communcation is non-nearest-neighbor and {overlap} -is set to {no}. The {minorder} keyword is not currently supported in -MSM. - -The PPPM order parameter may be reset by LAMMPS when it sets up the -FFT grid if the implied grid stencil extends beyond the grid cells -owned by neighboring processors. Typically this will only occur when -small problems are run on large numbers of processors. A warning will -be generated indicating the order parameter is being reduced to allow -LAMMPS to run the problem. Automatic adjustment of the order parameter -is not supported in MSM. - -The {force} keyword overrides the relative accuracy parameter set by -the "kspace_style"_kspace_style.html command with an absolute -accuracy. The accuracy determines the RMS error in per-atom forces -calculated by the long-range solver and is thus specified in force -units. A negative value for the accuracy setting means to use the -relative accuracy parameter. The accuracy setting is used in -conjunction with the pairwise cutoff to determine the number of -K-space vectors for style {ewald}, the FFT grid size for style -{pppm}, or the real space grid size for style {msm}. - -The {gewald} keyword sets the value of the Ewald or PPPM G-ewald -parameter for charge as {rinv} in reciprocal distance units. Without -this setting, LAMMPS chooses the parameter automatically as a function -of cutoff, precision, grid spacing, etc. This means it can vary from -one simulation to the next which may not be desirable for matching a -KSpace solver to a pre-tabulated pairwise potential. This setting can -also be useful if Ewald or PPPM fails to choose a good grid spacing -and G-ewald parameter automatically. If the value is set to 0.0, -LAMMPS will choose the G-ewald parameter automatically. MSM does not -use the {gewald} parameter. - -The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald -parameter for dispersion as {rinv} in reciprocal distance units. It -has the same meaning as the {gewald} setting for Coulombics. - -The {slab} keyword allows an Ewald or PPPM solver to be used for a -systems that are periodic in x,y but non-periodic in z - a -"boundary"_boundary.html setting of "boundary p p f". This is done by -treating the system as if it were periodic in z, but inserting empty -volume between atom slabs and removing dipole inter-slab interactions -so that slab-slab interactions are effectively turned off. The -volfactor value sets the ratio of the extended dimension in z divided -by the actual dimension in z. The recommended value is 3.0. A larger -value is inefficient; a smaller value introduces unwanted slab-slab -interactions. The use of fixed boundaries in z means that the user -must prevent particle migration beyond the initial z-bounds, typically -by providing a wall-style fix. The methodology behind the {slab} -option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option -is also extended to non-neutral systems -"(Ballenegger)"_#Ballenegger. An alternative slab option can be -invoked with the {nozforce} keyword in lieu of the volfactor. This -turns off all kspace forces in the z direction. The {nozforce} option -is not supported by MSM. For MSM, any combination of periodic, -non-periodic, or shrink-wrapped boundaries can be set using -"boundary"_boundary.html (the slab approximation in not needed). The -{slab} keyword is not currently supported by Ewald or PPPM when using -a triclinic simulation cell. The slab correction has also been -extended to point dipole interactions "(Klapp)"_#Klapp in -"kspace_style"_kspace_style.html {ewald/disp}. - -The {compute} keyword allows Kspace computations to be turned off, -even though a "kspace_style"_kspace_style.html is defined. This is -not useful for running a real simulation, but can be useful for -debugging purposes or for computing only partial forces that do not -include the Kspace contribution. You can also do this by simply not -defining a "kspace_style"_kspace_style.html, but a Kspace-compatible -"pair_style"_pair_style.html requires a kspace style to be defined. -This keyword gives you that option. - -The {cutoff/adjust} keyword applies only to MSM. If this option is -turned on, the Coulombic cutoff will be automatically adjusted at the -beginning of the run to give the desired estimated error. Other -cutoffs such as LJ will not be affected. If the grid is not set using -the {mesh} command, this command will also attempt to use the optimal -grid that minimizes cost using an estimate given by -"(Hardy)"_#Hardy. Note that this cost estimate is not exact, somewhat -experimental, and still may not yield the optimal parameters. - -The {fftbench} keyword applies only to PPPM. It is on by default. If -this option is turned off, LAMMPS will not take the time at the end -of a run to give FFT benchmark timings, and will finish a few seconds -faster than it would if this option were on. - -The {diff} keyword specifies the differentiation scheme used by the -PPPM method to compute forces on particles given electrostatic -potentials on the PPPM mesh. The {ik} approach is the default for -PPPM and is the original formulation used in "(Hockney)"_#Hockney. It -performs differentiation in Kspace, and uses 3 FFTs to transfer each -component of the computed fields back to real space for total of 4 -FFTs per timestep. - -The analytic differentiation {ad} approach uses only 1 FFT to transfer -information back to real space for a total of 2 FFTs per timestep. It -then performs analytic differentiation on the single quantity to -generate the 3 components of the electric field at each grid point. -This is sometimes referred to as "smoothed" PPPM. This approach -requires a somewhat larger PPPM mesh to achieve the same accuracy as -the {ik} method. Currently, only the {ik} method (default) can be -used for a triclinic simulation cell with PPPM. The {ad} method is -always used for MSM. - -IMPORTANT NOTE: Currently, not all PPPM styles support the {ad} -option. Support for those PPPM variants will be added later. - -The {kmax/ewald} keyword sets the number of kspace vectors in -each dimension for kspace style {ewald}. The three values must -be positive integers, or else (0,0,0), which unsets the option. -When this option is not -set, the Ewald sum scheme chooses its own kspace vectors, -consistent with the -user-specified accuracy and pairwise cutoff. In any case, -if kspace style {ewald} is invoked, the values used -are printed to the screen and -the log file at the start of the run. - -With the {mix/disp} keyword one can select the mixing rule for the -dispersion coefficients. With {pair}, the dispersion coefficients of -unlike types are computed as indicated with -"pair_modify"_pair_modify.html. With {geom}, geometric mixing is -enforced on the dispersion coefficients in the kspace -coefficients. When using the arithmetic mixing rule, this will -speed-up the simulations but introduces some error in the force -computations, as shown in "(Wennberg)"_#Wennberg. With {none}, it is -assumed that no mixing rule is applicable. Splitting of the dispersion -coefficients will be performed as described in -"(Isele-Holder)"_#Isele-Holder. This splitting can be influenced with -the {splittol} keywords. Only the eigenvalues that are larger than tol -compared to the largest eigenvalues are included. Using this keywords -the original matrix of dispersion coefficients is approximated. This -leads to faster computations, but the accuracy in the reciprocal space -computations of the dispersion part is decreased. - -The {force/disp/real} and {force/disp/kspace} keywords set the force -accuracy for the real and space computations for the dispersion part -of pppm/disp. as shown in "(Isele-Holder)"_#Isele-Holder, optimal -performance and accuracy in the results is obtained when these values -are different. - -[Restrictions:] none - -[Related commands:] - -"kspace_style"_kspace_style.html, "boundary"_boundary.html - -[Default:] - -The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = -5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, -gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = -yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, -force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = -1.0e-6. - -:line - -:link(Hockney) -[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles, -Adam Hilger, NY (1989). - -:link(Yeh) -[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). - -:link(Ballenegger) -[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 -(2009). - -:link(Klapp) -[(Klapp)] Klapp, Schoen, J Chem Phys, 117, 8050 (2002). - -:link(Hardy) -[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast -Evaluation of Forces for the Simulation of Biomolecules, University of -Illinois at Urbana-Champaign, (2006). - -:link(Isele-Holder) -[(Isele-Holder)] Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J -Chem Theory Comput, 9, 5412 (2013). - -:link(Wennberg) -[(Wennberg)] Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, -9, 3527 (2013). +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +kspace_modify command :h3 + +[Syntax:] + +kspace_modify keyword value ... :pre + +one or more keyword/value pairs may be listed :ulb,l +keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l + {mesh} value = x y z + x,y,z = grid size in each dimension for long-range Coulombics + {mesh/disp} value = x y z + x,y,z = grid size in each dimension for 1/r^6 dispersion + {order} value = N + N = extent of Gaussian for PPPM or MSM mapping of charge to grid + {order/disp} value = N + N = extent of Gaussian for PPPM mapping of dispersion term to grid + {overlap} = {yes} or {no} = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor + {minorder} value = M + M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication + {force} value = accuracy (force units) + {gewald} value = rinv (1/distance units) + rinv = G-ewald parameter for Coulombics + {gewald/disp} value = rinv (1/distance units) + rinv = G-ewald parameter for dispersion + {slab} value = volfactor or {nozforce} + volfactor = ratio of the total extended volume used in the + 2d approximation compared with the volume of the simulation domain + {nozforce} turns off kspace forces in the z direction + {compute} value = {yes} or {no} + {cutoff/adjust} value = {yes} or {no} + {fftbench} value = {yes} or {no} + {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode + {kmax/ewald} value = kx ky kz + kx,ky,kz = number of Ewald sum kspace vectors in each dimension + {mix/disp} value = {pair} or {geom} or {none} + {force/disp/real} value = accuracy (force units) + {force/disp/kspace} value = accuracy (force units) + {splittol} value = tol + tol = relative size of two eigenvalues (see discussion below) :pre +:ule + +[Examples:] + +kspace_modify mesh 24 24 30 order 6 +kspace_modify slab 3.0 :pre + +[Description:] + +Set parameters used by the kspace solvers defined by the +"kspace_style"_kspace_style.html command. Not all parameters are +relevant to all kspace styles. + +The {mesh} keyword sets the grid size for kspace style {pppm} or +{msm}. In the case of PPPM, this is the FFT mesh, and each dimension +must be factorizable into powers of 2, 3, and 5. In the case of MSM, +this is the finest scale real-space mesh, and each dimension must be +factorizable into powers of 2. When this option is not set, the PPPM +or MSM solver chooses its own grid size, consistent with the +user-specified accuracy and pairwise cutoff. Values for x,y,z of +0,0,0 unset the option. + +The {mesh/disp} keyword sets the grid size for kspace style +{pppm/disp}. This is the FFT mesh for long-range dispersion and ach +dimension must be factorizable into powers of 2, 3, and 5. When this +option is not set, the PPPM solver chooses its own grid size, +consistent with the user-specified accuracy and pairwise cutoff. +Values for x,y,z of 0,0,0 unset the option. + +The {order} keyword determines how many grid spacings an atom's charge +extends when it is mapped to the grid in kspace style {pppm} or {msm}. +The default for this parameter is 5 for PPPM and 8 for MSM, which +means each charge spans 5 or 8 grid cells in each dimension, +respectively. For the LAMMPS implementation of MSM, the order can +range from 4 to 10 and must be even. For PPPM, the minimum allowed +setting is 2 and the maximum allowed setting is 7. The larger the +value of this parameter, the smaller that LAMMPS will set the grid +size, to achieve the requested accuracy. Conversely, the smaller the +order value, the larger the grid size will be. Note that there is an +inherent trade-off involved: a small grid will lower the cost of FFTs +or MSM direct sum, but a larger order parameter will increase the cost +of interpolating charge/fields to/from the grid. + +The {order/disp} keyword determines how many grid spacings an atom's +dispersion term extends when it is mapped to the grid in kspace style +{pppm/disp}. It has the same meaning as the {order} setting for +Coulombics. + +The {overlap} keyword can be used in conjunction with the {minorder} +keyword with the PPPM styles to adjust the amount of communication +that occurs when values on the FFT grid are exchangeed between +processors. This communication is distinct from the communication +inherent in the parallel FFTs themselves, and is required because +processors interpolate charge and field values using grid point values +owned by neighboring processors (i.e. ghost point communication). If +the {overlap} keyword is set to {yes} then this communication is +allowed to extend beyond nearest-neighbor processors, e.g. when using +lots of processors on a small problem. If it is set to {no} then the +communication will be limited to nearest-neighbor processors and the +{order} setting will be reduced if necessary, as explained by the +{minorder} keyword discussion. The {overlap} keyword is always set to +{yes} in MSM. + +The {minorder} keyword allows LAMMPS to reduce the {order} setting if +necessary to keep the communication of ghost grid point limited to +exchanges between nearest-neighbor processors. See the discussion of +the {overlap} keyword for details. If the {overlap} keyword is set to +{yes}, which is the default, this is never needed. If it set to {no} +and overlap occurs, then LAMMPS will reduce the order setting, one +step at a time, until the ghost grid overlap only extends to nearest +neighbor processors. The {minorder} keyword limits how small the +{order} setting can become. The minimum allowed value for PPPM is 2, +which is the default. If {minorder} is set to the same value as +{order} then no reduction is allowed, and LAMMPS will generate an +error if the grid communcation is non-nearest-neighbor and {overlap} +is set to {no}. The {minorder} keyword is not currently supported in +MSM. + +The PPPM order parameter may be reset by LAMMPS when it sets up the +FFT grid if the implied grid stencil extends beyond the grid cells +owned by neighboring processors. Typically this will only occur when +small problems are run on large numbers of processors. A warning will +be generated indicating the order parameter is being reduced to allow +LAMMPS to run the problem. Automatic adjustment of the order parameter +is not supported in MSM. + +The {force} keyword overrides the relative accuracy parameter set by +the "kspace_style"_kspace_style.html command with an absolute +accuracy. The accuracy determines the RMS error in per-atom forces +calculated by the long-range solver and is thus specified in force +units. A negative value for the accuracy setting means to use the +relative accuracy parameter. The accuracy setting is used in +conjunction with the pairwise cutoff to determine the number of +K-space vectors for style {ewald}, the FFT grid size for style +{pppm}, or the real space grid size for style {msm}. + +The {gewald} keyword sets the value of the Ewald or PPPM G-ewald +parameter for charge as {rinv} in reciprocal distance units. Without +this setting, LAMMPS chooses the parameter automatically as a function +of cutoff, precision, grid spacing, etc. This means it can vary from +one simulation to the next which may not be desirable for matching a +KSpace solver to a pre-tabulated pairwise potential. This setting can +also be useful if Ewald or PPPM fails to choose a good grid spacing +and G-ewald parameter automatically. If the value is set to 0.0, +LAMMPS will choose the G-ewald parameter automatically. MSM does not +use the {gewald} parameter. + +The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald +parameter for dispersion as {rinv} in reciprocal distance units. It +has the same meaning as the {gewald} setting for Coulombics. + +The {slab} keyword allows an Ewald or PPPM solver to be used for a +systems that are periodic in x,y but non-periodic in z - a +"boundary"_boundary.html setting of "boundary p p f". This is done by +treating the system as if it were periodic in z, but inserting empty +volume between atom slabs and removing dipole inter-slab interactions +so that slab-slab interactions are effectively turned off. The +volfactor value sets the ratio of the extended dimension in z divided +by the actual dimension in z. The recommended value is 3.0. A larger +value is inefficient; a smaller value introduces unwanted slab-slab +interactions. The use of fixed boundaries in z means that the user +must prevent particle migration beyond the initial z-bounds, typically +by providing a wall-style fix. The methodology behind the {slab} +option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option +is also extended to non-neutral systems +"(Ballenegger)"_#Ballenegger. An alternative slab option can be +invoked with the {nozforce} keyword in lieu of the volfactor. This +turns off all kspace forces in the z direction. The {nozforce} option +is not supported by MSM. For MSM, any combination of periodic, +non-periodic, or shrink-wrapped boundaries can be set using +"boundary"_boundary.html (the slab approximation in not needed). The +{slab} keyword is not currently supported by Ewald or PPPM when using +a triclinic simulation cell. The slab correction has also been +extended to point dipole interactions "(Klapp)"_#Klapp in +"kspace_style"_kspace_style.html {ewald/disp}. + +The {compute} keyword allows Kspace computations to be turned off, +even though a "kspace_style"_kspace_style.html is defined. This is +not useful for running a real simulation, but can be useful for +debugging purposes or for computing only partial forces that do not +include the Kspace contribution. You can also do this by simply not +defining a "kspace_style"_kspace_style.html, but a Kspace-compatible +"pair_style"_pair_style.html requires a kspace style to be defined. +This keyword gives you that option. + +The {cutoff/adjust} keyword applies only to MSM. If this option is +turned on, the Coulombic cutoff will be automatically adjusted at the +beginning of the run to give the desired estimated error. Other +cutoffs such as LJ will not be affected. If the grid is not set using +the {mesh} command, this command will also attempt to use the optimal +grid that minimizes cost using an estimate given by +"(Hardy)"_#Hardy. Note that this cost estimate is not exact, somewhat +experimental, and still may not yield the optimal parameters. + +The {fftbench} keyword applies only to PPPM. It is on by default. If +this option is turned off, LAMMPS will not take the time at the end +of a run to give FFT benchmark timings, and will finish a few seconds +faster than it would if this option were on. + +The {diff} keyword specifies the differentiation scheme used by the +PPPM method to compute forces on particles given electrostatic +potentials on the PPPM mesh. The {ik} approach is the default for +PPPM and is the original formulation used in "(Hockney)"_#Hockney. It +performs differentiation in Kspace, and uses 3 FFTs to transfer each +component of the computed fields back to real space for total of 4 +FFTs per timestep. + +The analytic differentiation {ad} approach uses only 1 FFT to transfer +information back to real space for a total of 2 FFTs per timestep. It +then performs analytic differentiation on the single quantity to +generate the 3 components of the electric field at each grid point. +This is sometimes referred to as "smoothed" PPPM. This approach +requires a somewhat larger PPPM mesh to achieve the same accuracy as +the {ik} method. Currently, only the {ik} method (default) can be +used for a triclinic simulation cell with PPPM. The {ad} method is +always used for MSM. + +IMPORTANT NOTE: Currently, not all PPPM styles support the {ad} +option. Support for those PPPM variants will be added later. + +The {kmax/ewald} keyword sets the number of kspace vectors in +each dimension for kspace style {ewald}. The three values must +be positive integers, or else (0,0,0), which unsets the option. +When this option is not +set, the Ewald sum scheme chooses its own kspace vectors, +consistent with the +user-specified accuracy and pairwise cutoff. In any case, +if kspace style {ewald} is invoked, the values used +are printed to the screen and +the log file at the start of the run. + +With the {mix/disp} keyword one can select the mixing rule for the +dispersion coefficients. With {pair}, the dispersion coefficients of +unlike types are computed as indicated with +"pair_modify"_pair_modify.html. With {geom}, geometric mixing is +enforced on the dispersion coefficients in the kspace +coefficients. When using the arithmetic mixing rule, this will +speed-up the simulations but introduces some error in the force +computations, as shown in "(Wennberg)"_#Wennberg. With {none}, it is +assumed that no mixing rule is applicable. Splitting of the dispersion +coefficients will be performed as described in +"(Isele-Holder)"_#Isele-Holder. This splitting can be influenced with +the {splittol} keywords. Only the eigenvalues that are larger than tol +compared to the largest eigenvalues are included. Using this keywords +the original matrix of dispersion coefficients is approximated. This +leads to faster computations, but the accuracy in the reciprocal space +computations of the dispersion part is decreased. + +The {force/disp/real} and {force/disp/kspace} keywords set the force +accuracy for the real and space computations for the dispersion part +of pppm/disp. as shown in "(Isele-Holder)"_#Isele-Holder, optimal +performance and accuracy in the results is obtained when these values +are different. + +[Restrictions:] none + +[Related commands:] + +"kspace_style"_kspace_style.html, "boundary"_boundary.html + +[Default:] + +The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = +5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, +gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = +yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, +force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = +1.0e-6. + +:line + +:link(Hockney) +[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles, +Adam Hilger, NY (1989). + +:link(Yeh) +[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). + +:link(Ballenegger) +[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 +(2009). + +:link(Klapp) +[(Klapp)] Klapp, Schoen, J Chem Phys, 117, 8050 (2002). + +:link(Hardy) +[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast +Evaluation of Forces for the Simulation of Biomolecules, University of +Illinois at Urbana-Champaign, (2006). + +:link(Isele-Holder) +[(Isele-Holder)] Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J +Chem Theory Comput, 9, 5412 (2013). + +:link(Wennberg) +[(Wennberg)] Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, +9, 3527 (2013). From 91bdb7f69053e40cc41c1f2ceaf37e9baeb96073 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:37:56 +0000 Subject: [PATCH 20/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11367 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/ewald_disp.cpp | 2948 ++++++++++++++++++------------------- src/KSPACE/ewald_disp.h | 340 ++--- 2 files changed, 1644 insertions(+), 1644 deletions(-) diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 13b520e3e8..f623c3a5df 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1,1474 +1,1474 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Pieter in 't Veld (SNL), Stan Moore (SNL) -------------------------------------------------------------------------- */ - -#include "mpi.h" -#include "string.h" -#include "stdio.h" -#include "stdlib.h" -#include "math.h" -#include "ewald_disp.h" -#include "math_vector.h" -#include "math_const.h" -#include "math_special.h" -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "pair.h" -#include "domain.h" -#include "memory.h" -#include "error.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace MathConst; -using namespace MathSpecial; - -#define SMALL 0.00001 - -enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h - -//#define DEBUG - -/* ---------------------------------------------------------------------- */ - -EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) -{ - if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command"); - - ewaldflag = dispersionflag = dipoleflag = 1; - accuracy_relative = fabs(force->numeric(FLERR,arg[0])); - - memset(function, 0, EWALD_NORDER*sizeof(int)); - kenergy = kvirial = NULL; - cek_local = cek_global = NULL; - ekr_local = NULL; - hvec = NULL; - kvec = NULL; - B = NULL; - first_output = 0; - energy_self_peratom = NULL; - virial_self_peratom = NULL; - nmax = 0; - q2 = 0; - b2 = 0; - M2 = 0; -} - -/* ---------------------------------------------------------------------- */ - -EwaldDisp::~EwaldDisp() -{ - deallocate(); - deallocate_peratom(); - delete [] ekr_local; - delete [] B; -} - -/* --------------------------------------------------------------------- */ - -void EwaldDisp::init() -{ - nkvec = nkvec_max = nevec = nevec_max = 0; - nfunctions = nsums = sums = 0; - nbox = -1; - bytes = 0.0; - - if (!comm->me) { - if (screen) fprintf(screen,"EwaldDisp initialization ...\n"); - if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); - } - - triclinic_check(); - if (domain->dimension == 2) - error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); - if (slabflag == 0 && domain->nonperiodic > 0) - error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp"); - if (slabflag == 1) { - if (domain->xperiodic != 1 || domain->yperiodic != 1 || - domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) - error->all(FLERR,"Incorrect boundaries with slab EwaldDisp"); - } - - scale = 1.0; - mumurd2e = force->qqrd2e; - dielectric = force->dielectric; - - int tmp; - Pair *pair = force->pair; - int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL; - double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL; - if (!(ptr||cutoff)) - error->all(FLERR,"KSpace style is incompatible with Pair style"); - int ewald_order = ptr ? *((int *) ptr) : 1<<1; - int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC; - memset(function, 0, EWALD_NFUNCS*sizeof(int)); - for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order - if (ewald_order&(1<all(FLERR, - "Unsupported mixing rule in kspace_style ewald/disp"); - default: - error->all(FLERR,"Unsupported order in kspace_style ewald/disp"); - } - nfunctions += function[k] = 1; - nsums += n[k]; - } - - if (!gewaldflag) g_ewald = 0.0; - pair->init(); // so B is defined - init_coeffs(); - init_coeff_sums(); - - double qsum, qsqsum, bsbsum; - qsum = qsqsum = bsbsum = 0.0; - if (function[0]) { - qsum = sum[0].x; - qsqsum = sum[0].x2; - } - - // turn off coulombic if no charge - - if (function[0] && qsqsum == 0.0) { - function[0] = 0; - nfunctions -= 1; - nsums -= 1; - } - - if (function[1]) bsbsum = sum[1].x2; - if (function[2]) bsbsum = sum[2].x2; - - if (function[3]) M2 = sum[9].x2; - - if (function[3] && strcmp(update->unit_style,"electron") == 0) - error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - - if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0) - error->all(FLERR,"Cannot use Ewald/disp solver " - "on system with no charge, dipole, or LJ particles"); - if (fabs(qsum) > SMALL && comm->me == 0) { - char str[128]; - sprintf(str,"System is not charge neutral, net charge = %g",qsum); - error->warning(FLERR,str); - } - - if (!function[1] && !function[2]) - dispersionflag = 0; - - if (!function[3]) - dipoleflag = 0; - - pair_check(); - - // set accuracy (force units) from accuracy_relative or accuracy_absolute - - if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; - else accuracy = accuracy_relative * two_charge_force; - - // setup K-space resolution - - q2 = qsqsum * force->qqrd2e / force->dielectric; - M2 *= mumurd2e / force->dielectric; - b2 = bsbsum; //Are these units right? - bigint natoms = atom->natoms; - - if (!gewaldflag) { - if (function[0]) { - g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); - if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); - else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); - } - else if (function[1] || function[2]) { - //Try Newton Solver - //Use old method to get guess - g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; - - double g_ewald_new = - NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),b2); - if (g_ewald_new > 0.0) g_ewald = g_ewald_new; - else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); - } else if (function[3]) { - //Try Newton Solver - //Use old method to get guess - g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; - double g_ewald_new = - NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),M2); - if (g_ewald_new > 0.0) g_ewald = g_ewald_new; - else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); - } - } - - if (!comm->me) { - if (screen) fprintf(screen, " G vector = %g\n", g_ewald); - if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald); - } - - g_ewald_6 = g_ewald; - deallocate_peratom(); - peratom_allocate_flag = 0; -} - -/* ---------------------------------------------------------------------- - adjust EwaldDisp coeffs, called initially and whenever volume has changed -------------------------------------------------------------------------- */ - -void EwaldDisp::setup() -{ - volume = shape_det(domain->h)*slab_volfactor; - memcpy(unit, domain->h_inv, sizeof(shape)); - shape_scalar_mult(unit, 2.0*MY_PI); - unit[2] /= slab_volfactor; - - // int nbox_old = nbox, nkvec_old = nkvec; - - if (accuracy >= 1) { - nbox = 0; - error->all(FLERR,"KSpace accuracy too low"); - } - - bigint natoms = atom->natoms; - double err; - int kxmax = 1; - int kymax = 1; - int kzmax = 1; - err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); - while (err > accuracy) { - kxmax++; - err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); - } - err = rms(kymax,domain->h[1],natoms,q2,b2,M2); - while (err > accuracy) { - kymax++; - err = rms(kymax,domain->h[1],natoms,q2,b2,M2); - } - err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); - while (err > accuracy) { - kzmax++; - err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); - } - nbox = MAX(kxmax,kymax); - nbox = MAX(nbox,kzmax); - double gsqxmx = unit[0]*unit[0]*kxmax*kxmax; - double gsqymx = unit[1]*unit[1]*kymax*kymax; - double gsqzmx = unit[2]*unit[2]*kzmax*kzmax; - gsqmx = MAX(gsqxmx,gsqymx); - gsqmx = MAX(gsqmx,gsqzmx); - gsqmx *= 1.00001; - - reallocate(); - coefficients(); - init_coeffs(); - init_coeff_sums(); - init_self(); - - if (!(first_output||comm->me)) { - first_output = 1; - if (screen) fprintf(screen, - " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); - if (logfile) fprintf(logfile, - " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); - } -} - -/* ---------------------------------------------------------------------- - compute RMS accuracy for a dimension -------------------------------------------------------------------------- */ - -double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) -{ - double value = 0.0; - - // Coulombic - - double g2 = g_ewald*g_ewald; - - value += 2.0*q2*g_ewald/prd * - sqrt(1.0/(MY_PI*km*natoms)) * - exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)); - - // Lennard-Jones - - double g7 = g2*g2*g2*g_ewald; - - value += 4.0*b2*g7/3.0 * - sqrt(1.0/(MY_PI*natoms)) * - (exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)) * - (MY_PI*km/(g_ewald*prd) + 1)); - - // dipole - - value += 8.0*MY_PI*M2/volume*g_ewald * - sqrt(2.0*MY_PI*km*km*km/(15.0*natoms)) * - exp(-pow(MY_PI*km/(g_ewald*prd),2.0)); - - return value; -} - -void EwaldDisp::reallocate() -{ - int ix, iy, iz; - int nkvec_max = nkvec; - vector h; - - nkvec = 0; - int *kflag = new int[(nbox+1)*(2*nbox+1)*(2*nbox+1)]; - int *flag = kflag; - - for (ix=0; ix<=nbox; ++ix) - for (iy=-nbox; iy<=nbox; ++iy) - for (iz=-nbox; iz<=nbox; ++iz) - if (!(ix||iy||iz)) *(flag++) = 0; - else if ((!ix)&&(iy<0)) *(flag++) = 0; - else if ((!(ix||iy))&&(iz<0)) *(flag++) = 0; // use symmetry - else { - h[0] = unit[0]*ix; - h[1] = unit[5]*ix+unit[1]*iy; - h[2] = unit[4]*ix+unit[3]*iy+unit[2]*iz; - if ((*(flag++) = h[0]*h[0]+h[1]*h[1]+h[2]*h[2]<=gsqmx)) ++nkvec; - } - - if (nkvec>nkvec_max) { - deallocate(); // free memory - hvec = new hvector[nkvec]; // hvec - bytes += (nkvec-nkvec_max)*sizeof(hvector); - kvec = new kvector[nkvec]; // kvec - bytes += (nkvec-nkvec_max)*sizeof(kvector); - kenergy = new double[nkvec*nfunctions]; // kenergy - bytes += (nkvec-nkvec_max)*nfunctions*sizeof(double); - kvirial = new double[6*nkvec*nfunctions]; // kvirial - bytes += 6*(nkvec-nkvec_max)*nfunctions*sizeof(double); - cek_local = new complex[nkvec*nsums]; // cek_local - bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); - cek_global = new complex[nkvec*nsums]; // cek_global - bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); - nkvec_max = nkvec; - } - - flag = kflag; // create index and - kvector *k = kvec; // wave vectors - hvector *hi = hvec; - for (ix=0; ix<=nbox; ++ix) - for (iy=-nbox; iy<=nbox; ++iy) - for (iz=-nbox; iz<=nbox; ++iz) - if (*(flag++)) { - hi->x = unit[0]*ix; - hi->y = unit[5]*ix+unit[1]*iy; - (hi++)->z = unit[4]*ix+unit[3]*iy+unit[2]*iz; - k->x = ix+nbox; k->y = iy+nbox; (k++)->z = iz+nbox; } - - delete [] kflag; -} - - -void EwaldDisp::reallocate_atoms() -{ - if (eflag_atom || vflag_atom) - if (atom->nlocal > nmax) { - deallocate_peratom(); - allocate_peratom(); - nmax = atom->nmax; - } - - if ((nevec = atom->nmax*(2*nbox+1))<=nevec_max) return; - delete [] ekr_local; - ekr_local = new cvector[nevec]; - bytes += (nevec-nevec_max)*sizeof(cvector); - nevec_max = nevec; -} - - -void EwaldDisp::allocate_peratom() -{ - memory->create(energy_self_peratom, - atom->nmax,EWALD_NFUNCS,"ewald/n:energy_self_peratom"); - memory->create(virial_self_peratom, - atom->nmax,EWALD_NFUNCS,"ewald/n:virial_self_peratom"); -} - - -void EwaldDisp::deallocate_peratom() // free memory -{ - memory->destroy(energy_self_peratom); - memory->destroy(virial_self_peratom); -} - - -void EwaldDisp::deallocate() // free memory -{ - delete [] hvec; hvec = NULL; - delete [] kvec; kvec = NULL; - delete [] kenergy; kenergy = NULL; - delete [] kvirial; kvirial = NULL; - delete [] cek_local; cek_local = NULL; - delete [] cek_global; cek_global = NULL; -} - - -void EwaldDisp::coefficients() -{ - vector h; - hvector *hi = hvec, *nh; - double eta2 = 0.25/(g_ewald*g_ewald); - double b1, b2, expb2, h1, h2, c1, c2; - double *ke = kenergy, *kv = kvirial; - int func0 = function[0], func12 = function[1]||function[2], - func3 = function[3]; - - for (nh = (hi = hvec)+nkvec; hintypes; - - if (function[1]) { // geometric 1/r^6 - double **b = (double **) force->pair->extract("B",tmp); - delete [] B; - B = new double[n+1]; - bytes += (n+1)*sizeof(double); - for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i])); - } - if (function[2]) { // arithmetic 1/r^6 - double **epsilon = (double **) force->pair->extract("epsilon",tmp); - double **sigma = (double **) force->pair->extract("sigma",tmp); - double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; - double c[7] = { - 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; - - if (!(epsilon&&sigma)) - error->all( - FLERR,"Epsilon or sigma reference not set by pair style in ewald/n"); - for (int i=0; i<=n; ++i) { - eps_i = sqrt(epsilon[i][i]); - sigma_i = sigma[i][i]; - sigma_n = 1.0; - for (int j=0; j<7; ++j) { - *(bi++) = sigma_n*eps_i*c[j]; sigma_n *= sigma_i; - } - } - } -} - -void EwaldDisp::init_coeff_sums() -{ - if (sums) return; // calculated only once - sums = 1; - - Sum sum_local[EWALD_MAX_NSUMS]; - - memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum)); - if (function[0]) { // 1/r - double *q = atom->q, *qn = q+atom->nlocal; - for (double *i=q; itype, *ntype = type+atom->nlocal; - for (int *i=type; itype, *ntype = type+atom->nlocal; - for (int *i=type; imu) { // dipole - double *mu = atom->mu[0], *nmu = mu+4*atom->nlocal; - for (double *i = mu; i < nmu; i += 4) - sum_local[9].x2 += i[3]*i[3]; - } - MPI_Allreduce(sum_local, sum, 2*EWALD_MAX_NSUMS, MPI_DOUBLE, MPI_SUM, world); -} - - -void EwaldDisp::init_self() -{ - double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; - const double qscale = force->qqrd2e * scale; - - memset(energy_self, 0, EWALD_NFUNCS*sizeof(double)); // self energy - memset(virial_self, 0, EWALD_NFUNCS*sizeof(double)); - - if (function[0]) { // 1/r - virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*sum[0].x*sum[0].x; - energy_self[0] = sum[0].x2*qscale*g1/MY_PIS-virial_self[0]; - } - if (function[1]) { // geometric 1/r^6 - virial_self[1] = MY_PI*MY_PIS*g3/(6.0*volume)*sum[1].x*sum[1].x; - energy_self[1] = -sum[1].x2*g3*g3/12.0+virial_self[1]; - } - if (function[2]) { // arithmetic 1/r^6 - virial_self[2] = MY_PI*MY_PIS*g3/(48.0*volume)*(sum[2].x*sum[8].x+ - sum[3].x*sum[7].x+sum[4].x*sum[6].x+0.5*sum[5].x*sum[5].x); - energy_self[2] = -sum[2].x2*g3*g3/3.0+virial_self[2]; - } - if (function[3]) { // dipole - virial_self[3] = 0; // in surface - energy_self[3] = sum[9].x2*mumurd2e*2.0*g3/3.0/MY_PIS-virial_self[3]; - } -} - - -void EwaldDisp::init_self_peratom() -{ - if (!(vflag_atom || eflag_atom)) return; - - double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; - const double qscale = force->qqrd2e * scale; - double *energy = energy_self_peratom[0]; - double *virial = virial_self_peratom[0]; - int nlocal = atom->nlocal; - - memset(energy, 0, EWALD_NFUNCS*nlocal*sizeof(double)); - memset(virial, 0, EWALD_NFUNCS*nlocal*sizeof(double)); - - if (function[0]) { // 1/r - double *ei = energy; - double *vi = virial; - double ce = qscale*g1/MY_PIS; - double cv = -0.5*MY_PI*qscale/(g2*volume); - double *qi = atom->q, *qn = qi + nlocal; - for (; qi < qn; qi++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - double q = *qi; - *vi = cv*q*sum[0].x; - *ei = ce*q*q-vi[0]; - } - } - if (function[1]) { // geometric 1/r^6 - double *ei = energy+1; - double *vi = virial+1; - double ce = -g3*g3/12.0; - double cv = MY_PI*MY_PIS*g3/(6.0*volume); - int *typei = atom->type, *typen = typei + atom->nlocal; - for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - double b = B[*typei]; - *vi = cv*b*sum[1].x; - *ei = ce*b*b+vi[0]; - } - } - if (function[2]) { // arithmetic 1/r^6 - double *bi; - double *ei = energy+2; - double *vi = virial+2; - double ce = -g3*g3/3.0; - double cv = 0.5*MY_PI*MY_PIS*g3/(48.0*volume); - int *typei = atom->type, *typen = typei + atom->nlocal; - for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - bi = B+7*typei[0]+7; - for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(--bi)[0]; - - /* PJV 20120225: - should this be this instead? above implies an inverse dependence - seems to be the above way in original; i recall having tested - arithmetic mixing in the conception phase, but an extra test would - be prudent (pattern repeats in multiple functions below) - - bi = B+7*typei[0]; - for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(bi++)[0]; - - */ - - *ei = ce*bi[0]*bi[6]+vi[0]; - } - } - if (function[3]&&atom->mu) { // dipole - double *ei = energy+3; - double *vi = virial+3; - double *imu = atom->mu[0], *nmu = imu+4*atom->nlocal; - double ce = mumurd2e*2.0*g3/3.0/MY_PIS; - for (; imu < nmu; imu += 4, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { - *vi = 0; // in surface - *ei = ce*imu[3]*imu[3]-vi[0]; - } - } -} - - -/* ---------------------------------------------------------------------- - compute the EwaldDisp long-range force, energy, virial -------------------------------------------------------------------------- */ - -void EwaldDisp::compute(int eflag, int vflag) -{ - if (!nbox) return; - - // set energy/virial flags - // invoke allocate_peratom() if needed for first time - - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; - - if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) { - allocate_peratom(); - peratom_allocate_flag = 1; - nmax = atom->nmax; - } - - reallocate_atoms(); - init_self_peratom(); - compute_ek(); - compute_force(); - //compute_surface(); // assume conducting metal (tinfoil) boundary conditions - compute_energy(); - compute_energy_peratom(); - compute_virial(); - compute_virial_dipole(); - compute_virial_peratom(); -} - - -void EwaldDisp::compute_ek() -{ - cvector *ekr = ekr_local; - int lbytes = (2*nbox+1)*sizeof(cvector); - hvector *h = NULL; - kvector *k, *nk = kvec+nkvec; - cvector *z = new cvector[2*nbox+1]; - cvector z1, *zx, *zy, *zz, *zn = z+2*nbox; - complex *cek, zxyz, zxy = COMPLEX_NULL, cx = COMPLEX_NULL; - vector mui; - double *x = atom->x[0], *xn = x+3*atom->nlocal, *q = atom->q, qi = 0.0; - double bi = 0.0, ci[7]; - double *mu = atom->mu ? atom->mu[0] : NULL; - int i, kx, ky, n = nkvec*nsums, *type = atom->type, tri = domain->triclinic; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(cek_local, 0, n*sizeof(complex)); // reset sums - while (xx, 1, 0); C_SET(zz->y, 1, 0); C_SET(zz->z, 1, 0); // z[0] - if (tri) { // triclinic z[1] - C_ANGLE(z1.x, unit[0]*x[0]+unit[5]*x[1]+unit[4]*x[2]); - C_ANGLE(z1.y, unit[1]*x[1]+unit[3]*x[2]); - C_ANGLE(z1.z, x[2]*unit[2]); x += 3; - } - else { // orthogonal z[1] - C_ANGLE(z1.x, *(x++)*unit[0]); - C_ANGLE(z1.y, *(x++)*unit[1]); - C_ANGLE(z1.z, *(x++)*unit[2]); - } - for (; zzx, zz->x, z1.x); // 3D k-vector - C_RMULT(zy->y, zz->y, z1.y); C_CONJ(zx->y, zy->y); - C_RMULT(zy->z, zz->z, z1.z); C_CONJ(zx->z, zy->z); - } - kx = ky = -1; - cek = cek_local; - if (func[0]) qi = *(q++); - if (func[1]) bi = B[*type]; - if (func[2]) memcpy(ci, B+7*type[0], 7*sizeof(double)); - if (func[3]) { - memcpy(mui, mu, sizeof(vector)); - mu += 4; - h = hvec; - } - for (k=kvec; ky) { // based on order in - if (kx!=k->x) cx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, cx); - } - C_RMULT(zxyz, z[k->z].z, zxy); - if (func[0]) { - cek->re += zxyz.re*qi; (cek++)->im += zxyz.im*qi; - } - if (func[1]) { - cek->re += zxyz.re*bi; (cek++)->im += zxyz.im*bi; - } - if (func[2]) for (i=0; i<7; ++i) { - cek->re += zxyz.re*ci[i]; (cek++)->im += zxyz.im*ci[i]; - } - if (func[3]) { - register double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; - cek->re += zxyz.re*muk; (cek++)->im += zxyz.im*muk; - } - } - ekr = (cvector *) ((char *) memcpy(ekr, z, lbytes)+lbytes); - ++type; - } - MPI_Allreduce(cek_local, cek_global, 2*n, MPI_DOUBLE, MPI_SUM, world); - - delete [] z; -} - - -void EwaldDisp::compute_force() -{ - kvector *k; - hvector *h, *nh; - cvector *z = ekr_local; - vector sum[EWALD_MAX_NSUMS], mui = COMPLEX_NULL; - complex *cek, zc, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; - complex *cek_coul; - double *f = atom->f[0], *fn = f+3*atom->nlocal, *q = atom->q, *t = NULL; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double *ke, c[EWALD_NFUNCS] = { - 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; - double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - if (atom->torque) t = atom->torque[0]; - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(vector)); // fj = -dE/dr = - for (; fy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); - if (func[3]) cek_coul = cek; - ++cek; - sum[0][0] += h->x*im; sum[0][1] += h->y*im; sum[0][2] += h->z*im; - } - if (func[1]) { // geometric 1/r^6 - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; - sum[1][0] += h->x*im; sum[1][1] += h->y*im; sum[1][2] += h->z*im; - } - if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); - for (i=2; i<9; ++i) { - im = c*(zc.im*cek->re+cek->im*zc.re); ++cek; - sum[i][0] += h->x*im; sum[i][1] += h->y*im; sum[i][2] += h->z*im; - } - } - if (func[3]) { // dipole - register double im = *(ke)*(zc.im*cek->re+ - cek->im*zc.re)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double im2 = *(ke)*(zc.re*cek->re- - cek->im*zc.im); - sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; - t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque - t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; - t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; - if (func[0]) { // charge-dipole - register double qi = *(q)*c[0]; - im = - *(ke)*(zc.re*cek_coul->re - - cek_coul->im*zc.im)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - im += *(ke)*(zc.re*cek->re - cek->im*zc.im)*qi; - sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; - - im2 = *(ke)*(zc.re*cek_coul->im + cek_coul->re*zc.im); - im2 += -*(ke)*(zc.re*cek->im - cek->im*zc.re); - t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque - t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; - t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; - } - ++cek; - ke++; - } - } - if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; - f[0] -= sum[0][0]*qi; f[1] -= sum[0][1]*qi; f[2] -= sum[0][2]*qi; - } - if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; - f[0] -= sum[1][0]*bi; f[1] -= sum[1][1]*bi; f[2] -= sum[1][2]*bi; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bi = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bi)[0]*c[2]; - f[0] -= sum[i][0]*c2; f[1] -= sum[i][1]*c2; f[2] -= sum[i][2]*c2; - } - } - if (func[3]) { // dipole - f[0] -= sum[9][0]; f[1] -= sum[9][1]; f[2] -= sum[9][2]; - } - z = (cvector *) ((char *) z+lbytes); - ++type; - t += 3; - } -} - - -void EwaldDisp::compute_surface() -{ - // assume conducting metal (tinfoil) boundary conditions, so this function is - // not called because dielectric --> infinity, which makes all the terms here zero. - - if (!function[3]) return; - if (!atom->mu) return; - - vector sum_local = VECTOR_NULL, sum_total; - memset(sum_local, 0, sizeof(vector)); - double *i, *n, *mu = atom->mu[0]; - - for (n = (i = mu) + 4*atom->nlocal; i < n; ++i) { - sum_local[0] += (i++)[0]; - sum_local[1] += (i++)[0]; - sum_local[2] += (i++)[0]; - } - MPI_Allreduce(sum_local, sum_total, 3, MPI_DOUBLE, MPI_SUM, world); - - virial_self[3] = - mumurd2e*(2.0*MY_PI*vec_dot(sum_total,sum_total)/(2.0*dielectric+1)/volume); - energy_self[3] -= virial_self[3]; - - if (!(vflag_atom || eflag_atom)) return; - - double *ei = energy_self_peratom[0]+3; - double *vi = virial_self_peratom[0]+3; - double cv = 2.0*mumurd2e*MY_PI/(2.0*dielectric+1)/volume; - - for (i = mu; i < n; i += 4, ei += EWALD_NFUNCS, vi += EWALD_NFUNCS) { - *vi = cv*(i[0]*sum_total[0]+i[1]*sum_total[1]+i[2]*sum_total[2]); - *ei -= *vi; - } -} - - -void EwaldDisp::compute_energy() -{ - energy = 0.0; - if (!eflag_global) return; - - complex *cek = cek_global; - complex *cek_coul; - double *ke = kenergy; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - double sum[EWALD_NFUNCS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_NFUNCS*sizeof(double)); // reset sums - for (int k=0; kre*cek->re+cek->im*cek->im); - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - sum[1] += *(ke++)*(cek->re*cek->re+cek->im*cek->im); ++cek; } - if (func[2]) { // arithmetic 1/r^6 - register double r = - (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ - (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ - (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ - 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; - sum[2] += *(ke++)*r; - } - if (func[3]) { // dipole - sum[3] += *(ke)*(cek->re*cek->re+cek->im*cek->im); - if (func[0]) { // charge-dipole - sum[3] += *(ke)*2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); - } - ke++; - ++cek; - } - } - for (int k=0; kq; - double *eatomj = eatom; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double *ke = kenergy; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - for (int j = 0; j < atom->nlocal; j++, ++eatomj) { - k = kvec; - kx = ky = -1; - ke = kenergy; - cek = cek_global; - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(double)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - sum[0] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - sum[1] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); ++cek; } - if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); - for (i=2; i<9; ++i) { - im = c*(cek->re*zc.re - cek->im*zc.im); ++cek; - sum[i] += im; - } - } - if (func[3]) { // dipole - double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - sum[9] += *(ke)*(cek->re*zc.re - cek->im*zc.im)*muk; - if (func[0]) { // charge-dipole - register double qj = *(q)*c[0]; - sum[9] += *(ke)*(cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; - sum[9] -= *(ke)*(cek->re*zc.im + cek->im*zc.re)*qj; - } - ++cek; - ke++; - } - } - - if (func[0]) { // 1/r - register double qj = *(q++)*c[0]; - *eatomj += sum[0]*qj - energy_self_peratom[j][0]; - } - if (func[1]) { // geometric 1/r^6 - register double bj = B[*type]*c[1]; - *eatomj += sum[1]*bj - energy_self_peratom[j][1]; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; - *eatomj += 0.5*sum[i]*c2; - } - *eatomj -= energy_self_peratom[j][2]; - } - if (func[3]) { // dipole - *eatomj += sum[9] - energy_self_peratom[j][3]; - } - z = (cvector *) ((char *) z+lbytes); - ++type; - } -} - - -#define swap(a, b) { register double t = a; a= b; b = t; } - -void EwaldDisp::compute_virial() -{ - memset(virial, 0, sizeof(shape)); - if (!vflag_global) return; - - complex *cek = cek_global; - complex *cek_coul; - double *kv = kvirial; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - shape sum[EWALD_NFUNCS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(sum, 0, EWALD_NFUNCS*sizeof(shape)); - for (int k=0; kre*cek->re+cek->im*cek->im; - if (func[3]) cek_coul = cek; - ++cek; - sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; - sum[0][3] += *(kv++)*r; sum[0][4] += *(kv++)*r; sum[0][5] += *(kv++)*r; - } - if (func[1]) { // geometric 1/r^6 - register double r = cek->re*cek->re+cek->im*cek->im; ++cek; - sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; - sum[1][3] += *(kv++)*r; sum[1][4] += *(kv++)*r; sum[1][5] += *(kv++)*r; - } - if (func[2]) { // arithmetic 1/r^6 - register double r = - (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ - (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ - (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ - 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; - sum[2][0] += *(kv++)*r; sum[2][1] += *(kv++)*r; sum[2][2] += *(kv++)*r; - sum[2][3] += *(kv++)*r; sum[2][4] += *(kv++)*r; sum[2][5] += *(kv++)*r; - } - if (func[3]) { - register double r = cek->re*cek->re+cek->im*cek->im; - sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; - sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; - if (func[0]) { // charge-dipole - kv -= 6; - register double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); - sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; - sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; - } - ++cek; - } - } - for (int k=0; kmu ? atom->mu[0] : NULL; - double *vatomj = NULL; - if (vflag_atom && vatom) vatomj = vatom[0]; - const double qscale = force->qqrd2e * scale; - double *ke, c[EWALD_NFUNCS] = { - 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; - double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - memset(&sum[0], 0, 6*sizeof(double)); - memset(&sum_total[0], 0, 6*sizeof(double)); - for (int j = 0; j < atom->nlocal; j++) { - k = kvec; - kx = ky = -1; - ke = kenergy; - cek = cek_global; - memset(&sum[0], 0, 6*sizeof(double)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - double im = 0.0; - if (func[0]) { // 1/r - ke++; - if (func[3]) cek_coul = cek; - ++cek; - } - if (func[1]) { // geometric 1/r^6 - ke++; - ++cek; - } - if (func[2]) { // arithmetic 1/r^6 - ke++; - for (i=2; i<9; ++i) { - ++cek; - } - } - if (func[3]) { // dipole - im = *(ke)*(zc.re*cek->re - cek->im*zc.im); - if (func[0]) { // charge-dipole - im += *(ke)*(zc.im*cek_coul->re + cek_coul->im*zc.re); - } - sum[0] -= mui[0]*h->x*im; - sum[1] -= mui[1]*h->y*im; - sum[2] -= mui[2]*h->z*im; - sum[3] -= mui[0]*h->y*im; - sum[4] -= mui[0]*h->z*im; - sum[5] -= mui[1]*h->z*im; - ++cek; - ke++; - } - } - - if (vflag_global) - for (int n = 0; n < 6; n++) - sum_total[n] -= sum[n]; - - if (vflag_atom) - for (int n = 0; n < 6; n++) - vatomj[n] -= sum[n]; - - z = (cvector *) ((char *) z+lbytes); - ++type; - if (vflag_atom) vatomj += 6; - } - - if (vflag_global) { - MPI_Allreduce(&sum_total[0],&sum[0],6,MPI_DOUBLE,MPI_SUM,world); - for (int n = 0; n < 6; n++) - virial[n] += sum[n]; - } - -} - -void EwaldDisp::compute_virial_peratom() -{ - if (!vflag_atom) return; - - kvector *k; - hvector *h, *nh; - cvector *z = ekr_local; - vector mui = VECTOR_NULL; - complex *cek, zc = COMPLEX_NULL, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; - complex *cek_coul; - double *kv; - double *q = atom->q; - double *vatomj = vatom ? vatom[0] : NULL; - double *mu = atom->mu ? atom->mu[0] : NULL; - const double qscale = force->qqrd2e * scale; - double c[EWALD_NFUNCS] = { - 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), - 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; - shape sum[EWALD_MAX_NSUMS]; - int func[EWALD_NFUNCS]; - - memcpy(func, function, EWALD_NFUNCS*sizeof(int)); - int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; - for (int j = 0; j < atom->nlocal; j++) { - k = kvec; - kx = ky = -1; - kv = kvirial; - cek = cek_global; - memset(sum, 0, EWALD_MAX_NSUMS*sizeof(shape)); - if (func[3]) { - register double di = c[3]; - mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; - mu++; - } - for (nh = (h = hvec)+nkvec; hy) { // based on order in - if (kx!=k->x) zx = z[kx = k->x].x; // reallocate - C_RMULT(zxy, z[ky = k->y].y, zx); - } - C_CRMULT(zc, z[k->z].z, zxy); - if (func[0]) { // 1/r - if (func[3]) cek_coul = cek; - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[0][0] += *(kv++)*r; - sum[0][1] += *(kv++)*r; - sum[0][2] += *(kv++)*r; - sum[0][3] += *(kv++)*r; - sum[0][4] += *(kv++)*r; - sum[0][5] += *(kv++)*r; - } - if (func[1]) { // geometric 1/r^6 - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[1][0] += *(kv++)*r; - sum[1][1] += *(kv++)*r; - sum[1][2] += *(kv++)*r; - sum[1][3] += *(kv++)*r; - sum[1][4] += *(kv++)*r; - sum[1][5] += *(kv++)*r; - } - if (func[2]) { // arithmetic 1/r^6 - register double r; - for (i=2; i<9; ++i) { - r = cek->re*zc.re - cek->im*zc.im; ++cek; - sum[i][0] += *(kv++)*r; - sum[i][1] += *(kv++)*r; - sum[i][2] += *(kv++)*r; - sum[i][3] += *(kv++)*r; - sum[i][4] += *(kv++)*r; - sum[i][5] += *(kv++)*r; - kv -= 6; - } - kv += 6; - } - if (func[3]) { // dipole - double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double - r = (cek->re*zc.re - cek->im*zc.im)*muk; - sum[9][0] += *(kv++)*r; - sum[9][1] += *(kv++)*r; - sum[9][2] += *(kv++)*r; - sum[9][3] += *(kv++)*r; - sum[9][4] += *(kv++)*r; - sum[9][5] += *(kv++)*r; - if (func[0]) { // charge-dipole - kv -= 6; - register double qj = *(q)*c[0]; - r = (cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; - r += -(cek->re*zc.im + cek->im*zc.re)*qj; - sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; sum[9][2] += *(kv++)*r; - sum[9][3] += *(kv++)*r; sum[9][4] += *(kv++)*r; sum[9][5] += *(kv++)*r; - } - ++cek; - } - } - - if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; - for (int n = 0; n < 6; n++) vatomj[n] += sum[0][n]*qi; - } - if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; - for (int n = 0; n < 6; n++) vatomj[n] += sum[1][n]*bi; - } - if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; - for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; - for (int n = 0; n < 6; n++) vatomj[n] += 0.5*sum[i][n]*c2; - } - } - if (func[3]) { // dipole - for (int n = 0; n < 6; n++) vatomj[n] += sum[9][n]; - } - - for (int k=0; kq; - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - - double qsum = 0.0; - if (function[0]) qsum = sum[0].x; - - double dipole = 0.0; - for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2]; - - if (function[3] && atom->mu) { - double **mu = atom->mu; - for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; - } - - // sum local contributions to get global dipole moment - - double dipole_all; - MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); - - // need to make non-neutral systems and/or - // per-atom energy translationally invariant - - double dipole_r2 = 0.0; - if (eflag_atom || fabs(qsum) > SMALL) { - - if (function[3] && atom->mu) - error->all(FLERR,"Cannot (yet) use kspace slab correction with " - "long-range dipoles and non-neutral systems or per-atom energy"); - - for (int i = 0; i < nlocal; i++) - dipole_r2 += q[i]*x[i][2]*x[i][2]; - - // sum local contributions - - double tmp; - MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world); - dipole_r2 = tmp; - } - - // compute corrections - - const double e_slabcorr = MY_2PI*(dipole_all*dipole_all - - qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; - const double qscale = force->qqrd2e * scale; - - if (eflag_global) energy += qscale * e_slabcorr; - - // per-atom energy - - if (eflag_atom) { - double efact = qscale * MY_2PI/volume; - for (int i = 0; i < nlocal; i++) - eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 + - qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); - } - - // add on force corrections - - double ffact = qscale * (-4.0*MY_PI/volume); - double **f = atom->f; - - for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]); - - // add on torque corrections - - if (function[3] && atom->mu && atom->torque) { - double **mu = atom->mu; - double **torque = atom->torque; - for (int i = 0; i < nlocal; i++) { - torque[i][0] += ffact * dipole_all * mu[i][1]; - torque[i][1] += -ffact * dipole_all * mu[i][0]; - } - } -} - -/* ---------------------------------------------------------------------- - Newton solver used to find g_ewald for LJ systems - ------------------------------------------------------------------------- */ - -double EwaldDisp::NewtonSolve(double x, double Rc, - bigint natoms, double vol, double b2) -{ - double dx,tol; - int maxit; - - maxit = 10000; //Maximum number of iterations - tol = 0.00001; //Convergence tolerance - - //Begin algorithm - - for (int i = 0; i < maxit; i++) { - dx = f(x,Rc,natoms,vol,b2) / derivf(x,Rc,natoms,vol,b2); - x = x - dx; //Update x - if (fabs(dx) < tol) return x; - if (x < 0 || x != x) // solver failed - return -1; - } - return -1; -} - -/* ---------------------------------------------------------------------- - Calculate f(x) - ------------------------------------------------------------------------- */ - -double EwaldDisp::f(double x, double Rc, bigint natoms, double vol, double b2) -{ - double a = Rc*x; - double f = 0.0; - - if (function[1] || function[2]) { // LJ - f = (4.0*MY_PI*b2*powint(x,4)/vol/sqrt((double)natoms)*erfc(a) * - (6.0*powint(a,-5) + 6.0*powint(a,-3) + 3.0/a + a) - accuracy); - } else { // dipole - double rg2 = a*a; - double rg4 = rg2*rg2; - double rg6 = rg4*rg2; - double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; - double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; - f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) * - sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * - exp(-rg2)) - accuracy; - } - - return f; -} - -/* ---------------------------------------------------------------------- - Calculate numerical derivative f'(x) - ------------------------------------------------------------------------- */ - -double EwaldDisp::derivf(double x, double Rc, - bigint natoms, double vol, double b2) -{ - double h = 0.000001; //Derivative step-size - return (f(x + h,Rc,natoms,vol,b2) - f(x,Rc,natoms,vol,b2)) / h; -} +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Pieter in 't Veld (SNL), Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include "mpi.h" +#include "string.h" +#include "stdio.h" +#include "stdlib.h" +#include "math.h" +#include "ewald_disp.h" +#include "math_vector.h" +#include "math_const.h" +#include "math_special.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "pair.h" +#include "domain.h" +#include "memory.h" +#include "error.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define SMALL 0.00001 + +enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h + +//#define DEBUG + +/* ---------------------------------------------------------------------- */ + +EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) +{ + if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command"); + + ewaldflag = dispersionflag = dipoleflag = 1; + accuracy_relative = fabs(force->numeric(FLERR,arg[0])); + + memset(function, 0, EWALD_NORDER*sizeof(int)); + kenergy = kvirial = NULL; + cek_local = cek_global = NULL; + ekr_local = NULL; + hvec = NULL; + kvec = NULL; + B = NULL; + first_output = 0; + energy_self_peratom = NULL; + virial_self_peratom = NULL; + nmax = 0; + q2 = 0; + b2 = 0; + M2 = 0; +} + +/* ---------------------------------------------------------------------- */ + +EwaldDisp::~EwaldDisp() +{ + deallocate(); + deallocate_peratom(); + delete [] ekr_local; + delete [] B; +} + +/* --------------------------------------------------------------------- */ + +void EwaldDisp::init() +{ + nkvec = nkvec_max = nevec = nevec_max = 0; + nfunctions = nsums = sums = 0; + nbox = -1; + bytes = 0.0; + + if (!comm->me) { + if (screen) fprintf(screen,"EwaldDisp initialization ...\n"); + if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); + } + + triclinic_check(); + if (domain->dimension == 2) + error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); + if (slabflag == 0 && domain->nonperiodic > 0) + error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp"); + if (slabflag == 1) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || + domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) + error->all(FLERR,"Incorrect boundaries with slab EwaldDisp"); + } + + scale = 1.0; + mumurd2e = force->qqrd2e; + dielectric = force->dielectric; + + int tmp; + Pair *pair = force->pair; + int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL; + double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL; + if (!(ptr||cutoff)) + error->all(FLERR,"KSpace style is incompatible with Pair style"); + int ewald_order = ptr ? *((int *) ptr) : 1<<1; + int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC; + memset(function, 0, EWALD_NFUNCS*sizeof(int)); + for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order + if (ewald_order&(1<all(FLERR, + "Unsupported mixing rule in kspace_style ewald/disp"); + default: + error->all(FLERR,"Unsupported order in kspace_style ewald/disp"); + } + nfunctions += function[k] = 1; + nsums += n[k]; + } + + if (!gewaldflag) g_ewald = 0.0; + pair->init(); // so B is defined + init_coeffs(); + init_coeff_sums(); + + double qsum, qsqsum, bsbsum; + qsum = qsqsum = bsbsum = 0.0; + if (function[0]) { + qsum = sum[0].x; + qsqsum = sum[0].x2; + } + + // turn off coulombic if no charge + + if (function[0] && qsqsum == 0.0) { + function[0] = 0; + nfunctions -= 1; + nsums -= 1; + } + + if (function[1]) bsbsum = sum[1].x2; + if (function[2]) bsbsum = sum[2].x2; + + if (function[3]) M2 = sum[9].x2; + + if (function[3] && strcmp(update->unit_style,"electron") == 0) + error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); + + if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0) + error->all(FLERR,"Cannot use Ewald/disp solver " + "on system with no charge, dipole, or LJ particles"); + if (fabs(qsum) > SMALL && comm->me == 0) { + char str[128]; + sprintf(str,"System is not charge neutral, net charge = %g",qsum); + error->warning(FLERR,str); + } + + if (!function[1] && !function[2]) + dispersionflag = 0; + + if (!function[3]) + dipoleflag = 0; + + pair_check(); + + // set accuracy (force units) from accuracy_relative or accuracy_absolute + + if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; + else accuracy = accuracy_relative * two_charge_force; + + // setup K-space resolution + + q2 = qsqsum * force->qqrd2e / force->dielectric; + M2 *= mumurd2e / force->dielectric; + b2 = bsbsum; //Are these units right? + bigint natoms = atom->natoms; + + if (!gewaldflag) { + if (function[0]) { + g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); + if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); + else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); + } + else if (function[1] || function[2]) { + //Try Newton Solver + //Use old method to get guess + g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; + + double g_ewald_new = + NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),b2); + if (g_ewald_new > 0.0) g_ewald = g_ewald_new; + else error->warning(FLERR,"Ewald/disp Newton solver failed, " + "using old method to estimate g_ewald"); + } else if (function[3]) { + //Try Newton Solver + //Use old method to get guess + g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff; + double g_ewald_new = + NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),M2); + if (g_ewald_new > 0.0) g_ewald = g_ewald_new; + else error->warning(FLERR,"Ewald/disp Newton solver failed, " + "using old method to estimate g_ewald"); + } + } + + if (!comm->me) { + if (screen) fprintf(screen, " G vector = %g\n", g_ewald); + if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald); + } + + g_ewald_6 = g_ewald; + deallocate_peratom(); + peratom_allocate_flag = 0; +} + +/* ---------------------------------------------------------------------- + adjust EwaldDisp coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void EwaldDisp::setup() +{ + volume = shape_det(domain->h)*slab_volfactor; + memcpy(unit, domain->h_inv, sizeof(shape)); + shape_scalar_mult(unit, 2.0*MY_PI); + unit[2] /= slab_volfactor; + + // int nbox_old = nbox, nkvec_old = nkvec; + + if (accuracy >= 1) { + nbox = 0; + error->all(FLERR,"KSpace accuracy too low"); + } + + bigint natoms = atom->natoms; + double err; + int kxmax = 1; + int kymax = 1; + int kzmax = 1; + err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); + while (err > accuracy) { + kxmax++; + err = rms(kxmax,domain->h[0],natoms,q2,b2,M2); + } + err = rms(kymax,domain->h[1],natoms,q2,b2,M2); + while (err > accuracy) { + kymax++; + err = rms(kymax,domain->h[1],natoms,q2,b2,M2); + } + err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); + while (err > accuracy) { + kzmax++; + err = rms(kzmax,domain->h[2]*slab_volfactor,natoms,q2,b2,M2); + } + nbox = MAX(kxmax,kymax); + nbox = MAX(nbox,kzmax); + double gsqxmx = unit[0]*unit[0]*kxmax*kxmax; + double gsqymx = unit[1]*unit[1]*kymax*kymax; + double gsqzmx = unit[2]*unit[2]*kzmax*kzmax; + gsqmx = MAX(gsqxmx,gsqymx); + gsqmx = MAX(gsqmx,gsqzmx); + gsqmx *= 1.00001; + + reallocate(); + coefficients(); + init_coeffs(); + init_coeff_sums(); + init_self(); + + if (!(first_output||comm->me)) { + first_output = 1; + if (screen) fprintf(screen, + " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); + if (logfile) fprintf(logfile, + " vectors: nbox = %d, nkvec = %d\n", nbox, nkvec); + } +} + +/* ---------------------------------------------------------------------- + compute RMS accuracy for a dimension +------------------------------------------------------------------------- */ + +double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) +{ + double value = 0.0; + + // Coulombic + + double g2 = g_ewald*g_ewald; + + value += 2.0*q2*g_ewald/prd * + sqrt(1.0/(MY_PI*km*natoms)) * + exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)); + + // Lennard-Jones + + double g7 = g2*g2*g2*g_ewald; + + value += 4.0*b2*g7/3.0 * + sqrt(1.0/(MY_PI*natoms)) * + (exp(-MY_PI*MY_PI*km*km/(g2*prd*prd)) * + (MY_PI*km/(g_ewald*prd) + 1)); + + // dipole + + value += 8.0*MY_PI*M2/volume*g_ewald * + sqrt(2.0*MY_PI*km*km*km/(15.0*natoms)) * + exp(-pow(MY_PI*km/(g_ewald*prd),2.0)); + + return value; +} + +void EwaldDisp::reallocate() +{ + int ix, iy, iz; + int nkvec_max = nkvec; + vector h; + + nkvec = 0; + int *kflag = new int[(nbox+1)*(2*nbox+1)*(2*nbox+1)]; + int *flag = kflag; + + for (ix=0; ix<=nbox; ++ix) + for (iy=-nbox; iy<=nbox; ++iy) + for (iz=-nbox; iz<=nbox; ++iz) + if (!(ix||iy||iz)) *(flag++) = 0; + else if ((!ix)&&(iy<0)) *(flag++) = 0; + else if ((!(ix||iy))&&(iz<0)) *(flag++) = 0; // use symmetry + else { + h[0] = unit[0]*ix; + h[1] = unit[5]*ix+unit[1]*iy; + h[2] = unit[4]*ix+unit[3]*iy+unit[2]*iz; + if ((*(flag++) = h[0]*h[0]+h[1]*h[1]+h[2]*h[2]<=gsqmx)) ++nkvec; + } + + if (nkvec>nkvec_max) { + deallocate(); // free memory + hvec = new hvector[nkvec]; // hvec + bytes += (nkvec-nkvec_max)*sizeof(hvector); + kvec = new kvector[nkvec]; // kvec + bytes += (nkvec-nkvec_max)*sizeof(kvector); + kenergy = new double[nkvec*nfunctions]; // kenergy + bytes += (nkvec-nkvec_max)*nfunctions*sizeof(double); + kvirial = new double[6*nkvec*nfunctions]; // kvirial + bytes += 6*(nkvec-nkvec_max)*nfunctions*sizeof(double); + cek_local = new complex[nkvec*nsums]; // cek_local + bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); + cek_global = new complex[nkvec*nsums]; // cek_global + bytes += (nkvec-nkvec_max)*nsums*sizeof(complex); + nkvec_max = nkvec; + } + + flag = kflag; // create index and + kvector *k = kvec; // wave vectors + hvector *hi = hvec; + for (ix=0; ix<=nbox; ++ix) + for (iy=-nbox; iy<=nbox; ++iy) + for (iz=-nbox; iz<=nbox; ++iz) + if (*(flag++)) { + hi->x = unit[0]*ix; + hi->y = unit[5]*ix+unit[1]*iy; + (hi++)->z = unit[4]*ix+unit[3]*iy+unit[2]*iz; + k->x = ix+nbox; k->y = iy+nbox; (k++)->z = iz+nbox; } + + delete [] kflag; +} + + +void EwaldDisp::reallocate_atoms() +{ + if (eflag_atom || vflag_atom) + if (atom->nlocal > nmax) { + deallocate_peratom(); + allocate_peratom(); + nmax = atom->nmax; + } + + if ((nevec = atom->nmax*(2*nbox+1))<=nevec_max) return; + delete [] ekr_local; + ekr_local = new cvector[nevec]; + bytes += (nevec-nevec_max)*sizeof(cvector); + nevec_max = nevec; +} + + +void EwaldDisp::allocate_peratom() +{ + memory->create(energy_self_peratom, + atom->nmax,EWALD_NFUNCS,"ewald/n:energy_self_peratom"); + memory->create(virial_self_peratom, + atom->nmax,EWALD_NFUNCS,"ewald/n:virial_self_peratom"); +} + + +void EwaldDisp::deallocate_peratom() // free memory +{ + memory->destroy(energy_self_peratom); + memory->destroy(virial_self_peratom); +} + + +void EwaldDisp::deallocate() // free memory +{ + delete [] hvec; hvec = NULL; + delete [] kvec; kvec = NULL; + delete [] kenergy; kenergy = NULL; + delete [] kvirial; kvirial = NULL; + delete [] cek_local; cek_local = NULL; + delete [] cek_global; cek_global = NULL; +} + + +void EwaldDisp::coefficients() +{ + vector h; + hvector *hi = hvec, *nh; + double eta2 = 0.25/(g_ewald*g_ewald); + double b1, b2, expb2, h1, h2, c1, c2; + double *ke = kenergy, *kv = kvirial; + int func0 = function[0], func12 = function[1]||function[2], + func3 = function[3]; + + for (nh = (hi = hvec)+nkvec; hintypes; + + if (function[1]) { // geometric 1/r^6 + double **b = (double **) force->pair->extract("B",tmp); + delete [] B; + B = new double[n+1]; + bytes += (n+1)*sizeof(double); + for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i])); + } + if (function[2]) { // arithmetic 1/r^6 + double **epsilon = (double **) force->pair->extract("epsilon",tmp); + double **sigma = (double **) force->pair->extract("sigma",tmp); + double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; + double c[7] = { + 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; + + if (!(epsilon&&sigma)) + error->all( + FLERR,"Epsilon or sigma reference not set by pair style in ewald/n"); + for (int i=0; i<=n; ++i) { + eps_i = sqrt(epsilon[i][i]); + sigma_i = sigma[i][i]; + sigma_n = 1.0; + for (int j=0; j<7; ++j) { + *(bi++) = sigma_n*eps_i*c[j]; sigma_n *= sigma_i; + } + } + } +} + +void EwaldDisp::init_coeff_sums() +{ + if (sums) return; // calculated only once + sums = 1; + + Sum sum_local[EWALD_MAX_NSUMS]; + + memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum)); + if (function[0]) { // 1/r + double *q = atom->q, *qn = q+atom->nlocal; + for (double *i=q; itype, *ntype = type+atom->nlocal; + for (int *i=type; itype, *ntype = type+atom->nlocal; + for (int *i=type; imu) { // dipole + double *mu = atom->mu[0], *nmu = mu+4*atom->nlocal; + for (double *i = mu; i < nmu; i += 4) + sum_local[9].x2 += i[3]*i[3]; + } + MPI_Allreduce(sum_local, sum, 2*EWALD_MAX_NSUMS, MPI_DOUBLE, MPI_SUM, world); +} + + +void EwaldDisp::init_self() +{ + double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; + const double qscale = force->qqrd2e * scale; + + memset(energy_self, 0, EWALD_NFUNCS*sizeof(double)); // self energy + memset(virial_self, 0, EWALD_NFUNCS*sizeof(double)); + + if (function[0]) { // 1/r + virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*sum[0].x*sum[0].x; + energy_self[0] = sum[0].x2*qscale*g1/MY_PIS-virial_self[0]; + } + if (function[1]) { // geometric 1/r^6 + virial_self[1] = MY_PI*MY_PIS*g3/(6.0*volume)*sum[1].x*sum[1].x; + energy_self[1] = -sum[1].x2*g3*g3/12.0+virial_self[1]; + } + if (function[2]) { // arithmetic 1/r^6 + virial_self[2] = MY_PI*MY_PIS*g3/(48.0*volume)*(sum[2].x*sum[8].x+ + sum[3].x*sum[7].x+sum[4].x*sum[6].x+0.5*sum[5].x*sum[5].x); + energy_self[2] = -sum[2].x2*g3*g3/3.0+virial_self[2]; + } + if (function[3]) { // dipole + virial_self[3] = 0; // in surface + energy_self[3] = sum[9].x2*mumurd2e*2.0*g3/3.0/MY_PIS-virial_self[3]; + } +} + + +void EwaldDisp::init_self_peratom() +{ + if (!(vflag_atom || eflag_atom)) return; + + double g1 = g_ewald, g2 = g1*g1, g3 = g1*g2; + const double qscale = force->qqrd2e * scale; + double *energy = energy_self_peratom[0]; + double *virial = virial_self_peratom[0]; + int nlocal = atom->nlocal; + + memset(energy, 0, EWALD_NFUNCS*nlocal*sizeof(double)); + memset(virial, 0, EWALD_NFUNCS*nlocal*sizeof(double)); + + if (function[0]) { // 1/r + double *ei = energy; + double *vi = virial; + double ce = qscale*g1/MY_PIS; + double cv = -0.5*MY_PI*qscale/(g2*volume); + double *qi = atom->q, *qn = qi + nlocal; + for (; qi < qn; qi++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + double q = *qi; + *vi = cv*q*sum[0].x; + *ei = ce*q*q-vi[0]; + } + } + if (function[1]) { // geometric 1/r^6 + double *ei = energy+1; + double *vi = virial+1; + double ce = -g3*g3/12.0; + double cv = MY_PI*MY_PIS*g3/(6.0*volume); + int *typei = atom->type, *typen = typei + atom->nlocal; + for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + double b = B[*typei]; + *vi = cv*b*sum[1].x; + *ei = ce*b*b+vi[0]; + } + } + if (function[2]) { // arithmetic 1/r^6 + double *bi; + double *ei = energy+2; + double *vi = virial+2; + double ce = -g3*g3/3.0; + double cv = 0.5*MY_PI*MY_PIS*g3/(48.0*volume); + int *typei = atom->type, *typen = typei + atom->nlocal; + for (; typei < typen; typei++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + bi = B+7*typei[0]+7; + for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(--bi)[0]; + + /* PJV 20120225: + should this be this instead? above implies an inverse dependence + seems to be the above way in original; i recall having tested + arithmetic mixing in the conception phase, but an extra test would + be prudent (pattern repeats in multiple functions below) + + bi = B+7*typei[0]; + for (int k=2; k<9; ++k) *vi += cv*sum[k].x*(bi++)[0]; + + */ + + *ei = ce*bi[0]*bi[6]+vi[0]; + } + } + if (function[3]&&atom->mu) { // dipole + double *ei = energy+3; + double *vi = virial+3; + double *imu = atom->mu[0], *nmu = imu+4*atom->nlocal; + double ce = mumurd2e*2.0*g3/3.0/MY_PIS; + for (; imu < nmu; imu += 4, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) { + *vi = 0; // in surface + *ei = ce*imu[3]*imu[3]-vi[0]; + } + } +} + + +/* ---------------------------------------------------------------------- + compute the EwaldDisp long-range force, energy, virial +------------------------------------------------------------------------- */ + +void EwaldDisp::compute(int eflag, int vflag) +{ + if (!nbox) return; + + // set energy/virial flags + // invoke allocate_peratom() if needed for first time + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + + if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) { + allocate_peratom(); + peratom_allocate_flag = 1; + nmax = atom->nmax; + } + + reallocate_atoms(); + init_self_peratom(); + compute_ek(); + compute_force(); + //compute_surface(); // assume conducting metal (tinfoil) boundary conditions + compute_energy(); + compute_energy_peratom(); + compute_virial(); + compute_virial_dipole(); + compute_virial_peratom(); +} + + +void EwaldDisp::compute_ek() +{ + cvector *ekr = ekr_local; + int lbytes = (2*nbox+1)*sizeof(cvector); + hvector *h = NULL; + kvector *k, *nk = kvec+nkvec; + cvector *z = new cvector[2*nbox+1]; + cvector z1, *zx, *zy, *zz, *zn = z+2*nbox; + complex *cek, zxyz, zxy = COMPLEX_NULL, cx = COMPLEX_NULL; + vector mui; + double *x = atom->x[0], *xn = x+3*atom->nlocal, *q = atom->q, qi = 0.0; + double bi = 0.0, ci[7]; + double *mu = atom->mu ? atom->mu[0] : NULL; + int i, kx, ky, n = nkvec*nsums, *type = atom->type, tri = domain->triclinic; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(cek_local, 0, n*sizeof(complex)); // reset sums + while (xx, 1, 0); C_SET(zz->y, 1, 0); C_SET(zz->z, 1, 0); // z[0] + if (tri) { // triclinic z[1] + C_ANGLE(z1.x, unit[0]*x[0]+unit[5]*x[1]+unit[4]*x[2]); + C_ANGLE(z1.y, unit[1]*x[1]+unit[3]*x[2]); + C_ANGLE(z1.z, x[2]*unit[2]); x += 3; + } + else { // orthogonal z[1] + C_ANGLE(z1.x, *(x++)*unit[0]); + C_ANGLE(z1.y, *(x++)*unit[1]); + C_ANGLE(z1.z, *(x++)*unit[2]); + } + for (; zzx, zz->x, z1.x); // 3D k-vector + C_RMULT(zy->y, zz->y, z1.y); C_CONJ(zx->y, zy->y); + C_RMULT(zy->z, zz->z, z1.z); C_CONJ(zx->z, zy->z); + } + kx = ky = -1; + cek = cek_local; + if (func[0]) qi = *(q++); + if (func[1]) bi = B[*type]; + if (func[2]) memcpy(ci, B+7*type[0], 7*sizeof(double)); + if (func[3]) { + memcpy(mui, mu, sizeof(vector)); + mu += 4; + h = hvec; + } + for (k=kvec; ky) { // based on order in + if (kx!=k->x) cx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, cx); + } + C_RMULT(zxyz, z[k->z].z, zxy); + if (func[0]) { + cek->re += zxyz.re*qi; (cek++)->im += zxyz.im*qi; + } + if (func[1]) { + cek->re += zxyz.re*bi; (cek++)->im += zxyz.im*bi; + } + if (func[2]) for (i=0; i<7; ++i) { + cek->re += zxyz.re*ci[i]; (cek++)->im += zxyz.im*ci[i]; + } + if (func[3]) { + register double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; + cek->re += zxyz.re*muk; (cek++)->im += zxyz.im*muk; + } + } + ekr = (cvector *) ((char *) memcpy(ekr, z, lbytes)+lbytes); + ++type; + } + MPI_Allreduce(cek_local, cek_global, 2*n, MPI_DOUBLE, MPI_SUM, world); + + delete [] z; +} + + +void EwaldDisp::compute_force() +{ + kvector *k; + hvector *h, *nh; + cvector *z = ekr_local; + vector sum[EWALD_MAX_NSUMS], mui = COMPLEX_NULL; + complex *cek, zc, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; + complex *cek_coul; + double *f = atom->f[0], *fn = f+3*atom->nlocal, *q = atom->q, *t = NULL; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double *ke, c[EWALD_NFUNCS] = { + 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; + double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + if (atom->torque) t = atom->torque[0]; + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(vector)); // fj = -dE/dr = + for (; fy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); + if (func[3]) cek_coul = cek; + ++cek; + sum[0][0] += h->x*im; sum[0][1] += h->y*im; sum[0][2] += h->z*im; + } + if (func[1]) { // geometric 1/r^6 + register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; + sum[1][0] += h->x*im; sum[1][1] += h->y*im; sum[1][2] += h->z*im; + } + if (func[2]) { // arithmetic 1/r^6 + register double im, c = *(ke++); + for (i=2; i<9; ++i) { + im = c*(zc.im*cek->re+cek->im*zc.re); ++cek; + sum[i][0] += h->x*im; sum[i][1] += h->y*im; sum[i][2] += h->z*im; + } + } + if (func[3]) { // dipole + register double im = *(ke)*(zc.im*cek->re+ + cek->im*zc.re)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + register double im2 = *(ke)*(zc.re*cek->re- + cek->im*zc.im); + sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; + t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque + t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; + t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; + if (func[0]) { // charge-dipole + register double qi = *(q)*c[0]; + im = - *(ke)*(zc.re*cek_coul->re - + cek_coul->im*zc.im)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + im += *(ke)*(zc.re*cek->re - cek->im*zc.im)*qi; + sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; + + im2 = *(ke)*(zc.re*cek_coul->im + cek_coul->re*zc.im); + im2 += -*(ke)*(zc.re*cek->im - cek->im*zc.re); + t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque + t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; + t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; + } + ++cek; + ke++; + } + } + if (func[0]) { // 1/r + register double qi = *(q++)*c[0]; + f[0] -= sum[0][0]*qi; f[1] -= sum[0][1]*qi; f[2] -= sum[0][2]*qi; + } + if (func[1]) { // geometric 1/r^6 + register double bi = B[*type]*c[1]; + f[0] -= sum[1][0]*bi; f[1] -= sum[1][1]*bi; f[2] -= sum[1][2]*bi; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bi = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bi)[0]*c[2]; + f[0] -= sum[i][0]*c2; f[1] -= sum[i][1]*c2; f[2] -= sum[i][2]*c2; + } + } + if (func[3]) { // dipole + f[0] -= sum[9][0]; f[1] -= sum[9][1]; f[2] -= sum[9][2]; + } + z = (cvector *) ((char *) z+lbytes); + ++type; + t += 3; + } +} + + +void EwaldDisp::compute_surface() +{ + // assume conducting metal (tinfoil) boundary conditions, so this function is + // not called because dielectric --> infinity, which makes all the terms here zero. + + if (!function[3]) return; + if (!atom->mu) return; + + vector sum_local = VECTOR_NULL, sum_total; + memset(sum_local, 0, sizeof(vector)); + double *i, *n, *mu = atom->mu[0]; + + for (n = (i = mu) + 4*atom->nlocal; i < n; ++i) { + sum_local[0] += (i++)[0]; + sum_local[1] += (i++)[0]; + sum_local[2] += (i++)[0]; + } + MPI_Allreduce(sum_local, sum_total, 3, MPI_DOUBLE, MPI_SUM, world); + + virial_self[3] = + mumurd2e*(2.0*MY_PI*vec_dot(sum_total,sum_total)/(2.0*dielectric+1)/volume); + energy_self[3] -= virial_self[3]; + + if (!(vflag_atom || eflag_atom)) return; + + double *ei = energy_self_peratom[0]+3; + double *vi = virial_self_peratom[0]+3; + double cv = 2.0*mumurd2e*MY_PI/(2.0*dielectric+1)/volume; + + for (i = mu; i < n; i += 4, ei += EWALD_NFUNCS, vi += EWALD_NFUNCS) { + *vi = cv*(i[0]*sum_total[0]+i[1]*sum_total[1]+i[2]*sum_total[2]); + *ei -= *vi; + } +} + + +void EwaldDisp::compute_energy() +{ + energy = 0.0; + if (!eflag_global) return; + + complex *cek = cek_global; + complex *cek_coul; + double *ke = kenergy; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + double sum[EWALD_NFUNCS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_NFUNCS*sizeof(double)); // reset sums + for (int k=0; kre*cek->re+cek->im*cek->im); + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + sum[1] += *(ke++)*(cek->re*cek->re+cek->im*cek->im); ++cek; } + if (func[2]) { // arithmetic 1/r^6 + register double r = + (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ + (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ + (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ + 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; + sum[2] += *(ke++)*r; + } + if (func[3]) { // dipole + sum[3] += *(ke)*(cek->re*cek->re+cek->im*cek->im); + if (func[0]) { // charge-dipole + sum[3] += *(ke)*2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); + } + ke++; + ++cek; + } + } + for (int k=0; kq; + double *eatomj = eatom; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double *ke = kenergy; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + for (int j = 0; j < atom->nlocal; j++, ++eatomj) { + k = kvec; + kx = ky = -1; + ke = kenergy; + cek = cek_global; + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(double)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + sum[0] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + sum[1] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); ++cek; } + if (func[2]) { // arithmetic 1/r^6 + register double im, c = *(ke++); + for (i=2; i<9; ++i) { + im = c*(cek->re*zc.re - cek->im*zc.im); ++cek; + sum[i] += im; + } + } + if (func[3]) { // dipole + double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + sum[9] += *(ke)*(cek->re*zc.re - cek->im*zc.im)*muk; + if (func[0]) { // charge-dipole + register double qj = *(q)*c[0]; + sum[9] += *(ke)*(cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; + sum[9] -= *(ke)*(cek->re*zc.im + cek->im*zc.re)*qj; + } + ++cek; + ke++; + } + } + + if (func[0]) { // 1/r + register double qj = *(q++)*c[0]; + *eatomj += sum[0]*qj - energy_self_peratom[j][0]; + } + if (func[1]) { // geometric 1/r^6 + register double bj = B[*type]*c[1]; + *eatomj += sum[1]*bj - energy_self_peratom[j][1]; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bj = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bj)[0]*c[2]; + *eatomj += 0.5*sum[i]*c2; + } + *eatomj -= energy_self_peratom[j][2]; + } + if (func[3]) { // dipole + *eatomj += sum[9] - energy_self_peratom[j][3]; + } + z = (cvector *) ((char *) z+lbytes); + ++type; + } +} + + +#define swap(a, b) { register double t = a; a= b; b = t; } + +void EwaldDisp::compute_virial() +{ + memset(virial, 0, sizeof(shape)); + if (!vflag_global) return; + + complex *cek = cek_global; + complex *cek_coul; + double *kv = kvirial; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + shape sum[EWALD_NFUNCS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(sum, 0, EWALD_NFUNCS*sizeof(shape)); + for (int k=0; kre*cek->re+cek->im*cek->im; + if (func[3]) cek_coul = cek; + ++cek; + sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; + sum[0][3] += *(kv++)*r; sum[0][4] += *(kv++)*r; sum[0][5] += *(kv++)*r; + } + if (func[1]) { // geometric 1/r^6 + register double r = cek->re*cek->re+cek->im*cek->im; ++cek; + sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; + sum[1][3] += *(kv++)*r; sum[1][4] += *(kv++)*r; sum[1][5] += *(kv++)*r; + } + if (func[2]) { // arithmetic 1/r^6 + register double r = + (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ + (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ + (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ + 0.5*(cek[3].re*cek[3].re+cek[3].im*cek[3].im); cek += 7; + sum[2][0] += *(kv++)*r; sum[2][1] += *(kv++)*r; sum[2][2] += *(kv++)*r; + sum[2][3] += *(kv++)*r; sum[2][4] += *(kv++)*r; sum[2][5] += *(kv++)*r; + } + if (func[3]) { + register double r = cek->re*cek->re+cek->im*cek->im; + sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; + sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; + if (func[0]) { // charge-dipole + kv -= 6; + register double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); + sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; + sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; + } + ++cek; + } + } + for (int k=0; kmu ? atom->mu[0] : NULL; + double *vatomj = NULL; + if (vflag_atom && vatom) vatomj = vatom[0]; + const double qscale = force->qqrd2e * scale; + double *ke, c[EWALD_NFUNCS] = { + 8.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(12.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 8.0*MY_PI*mumurd2e/volume}; + double kt = 4.0*cube(g_ewald)/3.0/MY_PIS/c[3]; + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + memset(&sum[0], 0, 6*sizeof(double)); + memset(&sum_total[0], 0, 6*sizeof(double)); + for (int j = 0; j < atom->nlocal; j++) { + k = kvec; + kx = ky = -1; + ke = kenergy; + cek = cek_global; + memset(&sum[0], 0, 6*sizeof(double)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + double im = 0.0; + if (func[0]) { // 1/r + ke++; + if (func[3]) cek_coul = cek; + ++cek; + } + if (func[1]) { // geometric 1/r^6 + ke++; + ++cek; + } + if (func[2]) { // arithmetic 1/r^6 + ke++; + for (i=2; i<9; ++i) { + ++cek; + } + } + if (func[3]) { // dipole + im = *(ke)*(zc.re*cek->re - cek->im*zc.im); + if (func[0]) { // charge-dipole + im += *(ke)*(zc.im*cek_coul->re + cek_coul->im*zc.re); + } + sum[0] -= mui[0]*h->x*im; + sum[1] -= mui[1]*h->y*im; + sum[2] -= mui[2]*h->z*im; + sum[3] -= mui[0]*h->y*im; + sum[4] -= mui[0]*h->z*im; + sum[5] -= mui[1]*h->z*im; + ++cek; + ke++; + } + } + + if (vflag_global) + for (int n = 0; n < 6; n++) + sum_total[n] -= sum[n]; + + if (vflag_atom) + for (int n = 0; n < 6; n++) + vatomj[n] -= sum[n]; + + z = (cvector *) ((char *) z+lbytes); + ++type; + if (vflag_atom) vatomj += 6; + } + + if (vflag_global) { + MPI_Allreduce(&sum_total[0],&sum[0],6,MPI_DOUBLE,MPI_SUM,world); + for (int n = 0; n < 6; n++) + virial[n] += sum[n]; + } + +} + +void EwaldDisp::compute_virial_peratom() +{ + if (!vflag_atom) return; + + kvector *k; + hvector *h, *nh; + cvector *z = ekr_local; + vector mui = VECTOR_NULL; + complex *cek, zc = COMPLEX_NULL, zx = COMPLEX_NULL, zxy = COMPLEX_NULL; + complex *cek_coul; + double *kv; + double *q = atom->q; + double *vatomj = vatom ? vatom[0] : NULL; + double *mu = atom->mu ? atom->mu[0] : NULL; + const double qscale = force->qqrd2e * scale; + double c[EWALD_NFUNCS] = { + 4.0*MY_PI*qscale/volume, 2.0*MY_PI*MY_PIS/(24.0*volume), + 2.0*MY_PI*MY_PIS/(192.0*volume), 4.0*MY_PI*mumurd2e/volume}; + shape sum[EWALD_MAX_NSUMS]; + int func[EWALD_NFUNCS]; + + memcpy(func, function, EWALD_NFUNCS*sizeof(int)); + int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type; + for (int j = 0; j < atom->nlocal; j++) { + k = kvec; + kx = ky = -1; + kv = kvirial; + cek = cek_global; + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(shape)); + if (func[3]) { + register double di = c[3]; + mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; + mu++; + } + for (nh = (h = hvec)+nkvec; hy) { // based on order in + if (kx!=k->x) zx = z[kx = k->x].x; // reallocate + C_RMULT(zxy, z[ky = k->y].y, zx); + } + C_CRMULT(zc, z[k->z].z, zxy); + if (func[0]) { // 1/r + if (func[3]) cek_coul = cek; + register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[0][0] += *(kv++)*r; + sum[0][1] += *(kv++)*r; + sum[0][2] += *(kv++)*r; + sum[0][3] += *(kv++)*r; + sum[0][4] += *(kv++)*r; + sum[0][5] += *(kv++)*r; + } + if (func[1]) { // geometric 1/r^6 + register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[1][0] += *(kv++)*r; + sum[1][1] += *(kv++)*r; + sum[1][2] += *(kv++)*r; + sum[1][3] += *(kv++)*r; + sum[1][4] += *(kv++)*r; + sum[1][5] += *(kv++)*r; + } + if (func[2]) { // arithmetic 1/r^6 + register double r; + for (i=2; i<9; ++i) { + r = cek->re*zc.re - cek->im*zc.im; ++cek; + sum[i][0] += *(kv++)*r; + sum[i][1] += *(kv++)*r; + sum[i][2] += *(kv++)*r; + sum[i][3] += *(kv++)*r; + sum[i][4] += *(kv++)*r; + sum[i][5] += *(kv++)*r; + kv -= 6; + } + kv += 6; + } + if (func[3]) { // dipole + double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); + register double + r = (cek->re*zc.re - cek->im*zc.im)*muk; + sum[9][0] += *(kv++)*r; + sum[9][1] += *(kv++)*r; + sum[9][2] += *(kv++)*r; + sum[9][3] += *(kv++)*r; + sum[9][4] += *(kv++)*r; + sum[9][5] += *(kv++)*r; + if (func[0]) { // charge-dipole + kv -= 6; + register double qj = *(q)*c[0]; + r = (cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; + r += -(cek->re*zc.im + cek->im*zc.re)*qj; + sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; sum[9][2] += *(kv++)*r; + sum[9][3] += *(kv++)*r; sum[9][4] += *(kv++)*r; sum[9][5] += *(kv++)*r; + } + ++cek; + } + } + + if (func[0]) { // 1/r + register double qi = *(q++)*c[0]; + for (int n = 0; n < 6; n++) vatomj[n] += sum[0][n]*qi; + } + if (func[1]) { // geometric 1/r^6 + register double bi = B[*type]*c[1]; + for (int n = 0; n < 6; n++) vatomj[n] += sum[1][n]*bi; + } + if (func[2]) { // arithmetic 1/r^6 + register double *bj = B+7*type[0]+7; + for (i=2; i<9; ++i) { + register double c2 = (--bj)[0]*c[2]; + for (int n = 0; n < 6; n++) vatomj[n] += 0.5*sum[i][n]*c2; + } + } + if (func[3]) { // dipole + for (int n = 0; n < 6; n++) vatomj[n] += sum[9][n]; + } + + for (int k=0; kq; + double **x = atom->x; + double zprd = domain->zprd; + int nlocal = atom->nlocal; + + double qsum = 0.0; + if (function[0]) qsum = sum[0].x; + + double dipole = 0.0; + for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2]; + + if (function[3] && atom->mu) { + double **mu = atom->mu; + for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; + } + + // sum local contributions to get global dipole moment + + double dipole_all; + MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); + + // need to make non-neutral systems and/or + // per-atom energy translationally invariant + + double dipole_r2 = 0.0; + if (eflag_atom || fabs(qsum) > SMALL) { + + if (function[3] && atom->mu) + error->all(FLERR,"Cannot (yet) use kspace slab correction with " + "long-range dipoles and non-neutral systems or per-atom energy"); + + for (int i = 0; i < nlocal; i++) + dipole_r2 += q[i]*x[i][2]*x[i][2]; + + // sum local contributions + + double tmp; + MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world); + dipole_r2 = tmp; + } + + // compute corrections + + const double e_slabcorr = MY_2PI*(dipole_all*dipole_all - + qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; + const double qscale = force->qqrd2e * scale; + + if (eflag_global) energy += qscale * e_slabcorr; + + // per-atom energy + + if (eflag_atom) { + double efact = qscale * MY_2PI/volume; + for (int i = 0; i < nlocal; i++) + eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 + + qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); + } + + // add on force corrections + + double ffact = qscale * (-4.0*MY_PI/volume); + double **f = atom->f; + + for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]); + + // add on torque corrections + + if (function[3] && atom->mu && atom->torque) { + double **mu = atom->mu; + double **torque = atom->torque; + for (int i = 0; i < nlocal; i++) { + torque[i][0] += ffact * dipole_all * mu[i][1]; + torque[i][1] += -ffact * dipole_all * mu[i][0]; + } + } +} + +/* ---------------------------------------------------------------------- + Newton solver used to find g_ewald for LJ systems + ------------------------------------------------------------------------- */ + +double EwaldDisp::NewtonSolve(double x, double Rc, + bigint natoms, double vol, double b2) +{ + double dx,tol; + int maxit; + + maxit = 10000; //Maximum number of iterations + tol = 0.00001; //Convergence tolerance + + //Begin algorithm + + for (int i = 0; i < maxit; i++) { + dx = f(x,Rc,natoms,vol,b2) / derivf(x,Rc,natoms,vol,b2); + x = x - dx; //Update x + if (fabs(dx) < tol) return x; + if (x < 0 || x != x) // solver failed + return -1; + } + return -1; +} + +/* ---------------------------------------------------------------------- + Calculate f(x) + ------------------------------------------------------------------------- */ + +double EwaldDisp::f(double x, double Rc, bigint natoms, double vol, double b2) +{ + double a = Rc*x; + double f = 0.0; + + if (function[1] || function[2]) { // LJ + f = (4.0*MY_PI*b2*powint(x,4)/vol/sqrt((double)natoms)*erfc(a) * + (6.0*powint(a,-5) + 6.0*powint(a,-3) + 3.0/a + a) - accuracy); + } else { // dipole + double rg2 = a*a; + double rg4 = rg2*rg2; + double rg6 = rg4*rg2; + double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; + double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; + f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) * + sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * + exp(-rg2)) - accuracy; + } + + return f; +} + +/* ---------------------------------------------------------------------- + Calculate numerical derivative f'(x) + ------------------------------------------------------------------------- */ + +double EwaldDisp::derivf(double x, double Rc, + bigint natoms, double vol, double b2) +{ + double h = 0.000001; //Derivative step-size + return (f(x + h,Rc,natoms,vol,b2) - f(x,Rc,natoms,vol,b2)) / h; +} diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 103e982b82..876e791165 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -1,170 +1,170 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef KSPACE_CLASS - -KSpaceStyle(ewald/disp,EwaldDisp) - -#else - -#ifndef LMP_EWALD_DISP_H -#define LMP_EWALD_DISP_H - -#include "kspace.h" -#include "math_complex.h" - -namespace LAMMPS_NS { - -#define EWALD_NORDER 6 -#define EWALD_NFUNCS 4 -#define EWALD_MAX_NSUMS 10 -#define EWALD_NSUMS {1, 1, 7, 1} - -typedef struct cvector { complex x, y, z; } cvector; -typedef struct hvector { double x, y, z; } hvector; -typedef struct kvector { long x, y, z; } kvector; - -class EwaldDisp : public KSpace { - public: - EwaldDisp(class LAMMPS *, int, char **); - ~EwaldDisp(); - void init(); - void setup(); - void compute(int, int); - double memory_usage() {return bytes;} - - private: - double unit[6]; - int function[EWALD_NFUNCS], first_output; - - int nkvec, nkvec_max, nevec, nevec_max, - nbox, nfunctions, nsums, sums; - int peratom_allocate_flag; - int nmax; - double bytes; - double gsqmx,q2,b2,M2; - double *kenergy, energy_self[EWALD_NFUNCS]; - double *kvirial, virial_self[EWALD_NFUNCS]; - double **energy_self_peratom; - double **virial_self_peratom; - cvector *ekr_local; - hvector *hvec; - kvector *kvec; - - double mumurd2e, dielectric, *B, volume; - struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS]; - complex *cek_local, *cek_global; - - double rms(int, double, bigint, double, double, double); - void reallocate(); - void allocate_peratom(); - void reallocate_atoms(); - void deallocate(); - void deallocate_peratom(); - void coefficients(); - void init_coeffs(); - void init_coeff_sums(); - void init_self(); - void init_self_peratom(); - void compute_ek(); - void compute_force(); - void compute_surface(); - void compute_energy(); - void compute_energy_peratom(); - void compute_virial(); - void compute_virial_dipole(); - void compute_virial_peratom(); - void compute_slabcorr(); - double NewtonSolve(double, double, bigint, double, double); - double f(double, double, bigint, double, double); - double derivf(double, double, bigint, double, double); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Cannot use EwaldDisp with 2d simulation - -This is a current restriction of this command. - -E: Cannot use nonperiodic boundaries with EwaldDisp - -For kspace style ewald/disp, all 3 dimensions must have periodic -boundaries unless you use the kspace_modify command to define a 2d -slab with a non-periodic z dimension. - -E: Incorrect boundaries with slab EwaldDisp - -Must have periodic x,y dimensions and non-periodic z dimension to use -2d slab option with Ewald. - -E: KSpace style is incompatible with Pair style - -Setting a kspace style requires that a pair style with a long-range -Coulombic or dispersion component be used. - -E: Unsupported mixing rule in kspace_style ewald/disp - -Only geometric mixing is supported. - -E: Unsupported order in kspace_style ewald/disp - -Only 1/r^6 dispersion or dipole terms are supported. - -E: Cannot (yet) use 'electron' units with dipoles - -This feature is not yet supported. - -E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles - -No atoms in system have a non-zero charge or dipole, or are LJ particles. Change -charges/dipoles or change options of the kspace solver/pair style. - -W: System is not charge neutral, net charge = %g - -The total charge on all atoms on the system is not 0.0, which -is not valid for the long-range Coulombic solvers. - -W: Ewald/disp Newton solver failed, using old method to estimate g_ewald - -Self-explanatory. Choosing a different cutoff value may help. - -E: KSpace accuracy too low - -Requested accuracy must be less than 1.0. - -E: Epsilon or sigma reference not set by pair style in ewald/n - -The pair style is not providing the needed epsilon or sigma values. - -U: KSpace accuracy too large to estimate G vector - -Reduce the accuracy request or specify gwald explicitly -via the kspace_modify command. - -E: Cannot (yet) use kspace slab correction with long-range dipoles -and non-neutral systems or per-atom energy - -This feature is not yet supported. - -*/ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +KSpaceStyle(ewald/disp,EwaldDisp) + +#else + +#ifndef LMP_EWALD_DISP_H +#define LMP_EWALD_DISP_H + +#include "kspace.h" +#include "math_complex.h" + +namespace LAMMPS_NS { + +#define EWALD_NORDER 6 +#define EWALD_NFUNCS 4 +#define EWALD_MAX_NSUMS 10 +#define EWALD_NSUMS {1, 1, 7, 1} + +typedef struct cvector { complex x, y, z; } cvector; +typedef struct hvector { double x, y, z; } hvector; +typedef struct kvector { long x, y, z; } kvector; + +class EwaldDisp : public KSpace { + public: + EwaldDisp(class LAMMPS *, int, char **); + ~EwaldDisp(); + void init(); + void setup(); + void compute(int, int); + double memory_usage() {return bytes;} + + private: + double unit[6]; + int function[EWALD_NFUNCS], first_output; + + int nkvec, nkvec_max, nevec, nevec_max, + nbox, nfunctions, nsums, sums; + int peratom_allocate_flag; + int nmax; + double bytes; + double gsqmx,q2,b2,M2; + double *kenergy, energy_self[EWALD_NFUNCS]; + double *kvirial, virial_self[EWALD_NFUNCS]; + double **energy_self_peratom; + double **virial_self_peratom; + cvector *ekr_local; + hvector *hvec; + kvector *kvec; + + double mumurd2e, dielectric, *B, volume; + struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS]; + complex *cek_local, *cek_global; + + double rms(int, double, bigint, double, double, double); + void reallocate(); + void allocate_peratom(); + void reallocate_atoms(); + void deallocate(); + void deallocate_peratom(); + void coefficients(); + void init_coeffs(); + void init_coeff_sums(); + void init_self(); + void init_self_peratom(); + void compute_ek(); + void compute_force(); + void compute_surface(); + void compute_energy(); + void compute_energy_peratom(); + void compute_virial(); + void compute_virial_dipole(); + void compute_virial_peratom(); + void compute_slabcorr(); + double NewtonSolve(double, double, bigint, double, double); + double f(double, double, bigint, double, double); + double derivf(double, double, bigint, double, double); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use EwaldDisp with 2d simulation + +This is a current restriction of this command. + +E: Cannot use nonperiodic boundaries with EwaldDisp + +For kspace style ewald/disp, all 3 dimensions must have periodic +boundaries unless you use the kspace_modify command to define a 2d +slab with a non-periodic z dimension. + +E: Incorrect boundaries with slab EwaldDisp + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with Ewald. + +E: KSpace style is incompatible with Pair style + +Setting a kspace style requires that a pair style with a long-range +Coulombic or dispersion component be used. + +E: Unsupported mixing rule in kspace_style ewald/disp + +Only geometric mixing is supported. + +E: Unsupported order in kspace_style ewald/disp + +Only 1/r^6 dispersion or dipole terms are supported. + +E: Cannot (yet) use 'electron' units with dipoles + +This feature is not yet supported. + +E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles + +No atoms in system have a non-zero charge or dipole, or are LJ particles. Change +charges/dipoles or change options of the kspace solver/pair style. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for the long-range Coulombic solvers. + +W: Ewald/disp Newton solver failed, using old method to estimate g_ewald + +Self-explanatory. Choosing a different cutoff value may help. + +E: KSpace accuracy too low + +Requested accuracy must be less than 1.0. + +E: Epsilon or sigma reference not set by pair style in ewald/n + +The pair style is not providing the needed epsilon or sigma values. + +U: KSpace accuracy too large to estimate G vector + +Reduce the accuracy request or specify gwald explicitly +via the kspace_modify command. + +E: Cannot (yet) use kspace slab correction with long-range dipoles +and non-neutral systems or per-atom energy + +This feature is not yet supported. + +*/ From 0ba6a33cb0f6618b708761a4ecff8b0a749e763d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:39:07 +0000 Subject: [PATCH 21/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11368 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index ae517915c7..4954eddf20 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "30 Jan 2014" +#define LAMMPS_VERSION "31 Jan 2014" From 8cc45307845890f99134b0deaf9a04a2a6440f31 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 00:39:07 +0000 Subject: [PATCH 22/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11369 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.html | 2 +- doc/Manual.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/Manual.html b/doc/Manual.html index 762b7d1b96..3fc716c2cf 100644 --- a/doc/Manual.html +++ b/doc/Manual.html @@ -22,7 +22,7 @@

LAMMPS Documentation

-

30 Jan 2014 version +

31 Jan 2014 version

Version info:

diff --git a/doc/Manual.txt b/doc/Manual.txt index 8ad4deb65b..3134b41d30 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -18,7 +18,7 @@

LAMMPS Documentation :c,h3 -30 Jan 2014 version :c,h4 +31 Jan 2014 version :c,h4 Version info: :h4 From 7f81b2f2ff7f5776875524ace160ecb2a7c7aebc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 01:37:09 +0000 Subject: [PATCH 23/23] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11371 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/CLASS2/dihedral_class2.h | 10 +- src/CLASS2/improper_class2.h | 10 +- src/DIPOLE/atom_vec_dipole.h | 8 +- src/DIPOLE/pair_lj_long_dipole_long.h | 3 +- src/GPU/fix_gpu.h | 21 +- src/GPU/pair_lj_gromacs_gpu.h | 2 +- src/GPU/pair_sw_gpu.h | 27 +- src/GRANULAR/fix_pour.h | 342 ++++++++++++++++++++++--- src/KIM/pair_kim.h | 22 +- src/KSPACE/ewald.h | 6 +- src/KSPACE/ewald_disp.h | 6 +- src/KSPACE/fix_tune_kspace.h | 8 +- src/KSPACE/msm.h | 16 +- src/KSPACE/pair_buck_long_coul_long.h | 8 +- src/KSPACE/pair_lj_long_coul_long.h | 8 +- src/KSPACE/pppm.h | 10 +- src/KSPACE/pppm_disp.h | 20 +- src/KSPACE/pppm_old.h | 56 ++-- src/MANYBODY/fix_qeq_comb.h | 8 +- src/MANYBODY/pair_airebo.h | 12 +- src/MANYBODY/pair_comb.h | 6 + src/MANYBODY/pair_comb3.h | 72 ++++-- src/MANYBODY/pair_lcbop.h | 86 +++++-- src/MANYBODY/pair_nb3b_harmonic.h | 70 +++++ src/MANYBODY/pair_tersoff_mod.h | 17 +- src/MC/fix_bond_swap.h | 4 + src/MC/fix_gcmc.h | 4 + src/MISC/fix_deposit.h | 68 +++++ src/MISC/fix_efield.h | 41 +-- src/MISC/fix_gld.h | 36 +++ src/MISC/fix_ttm.h | 3 +- src/MISC/pair_nm_cut.h | 71 +++++ src/MISC/pair_nm_cut_coul_cut.h | 5 + src/MISC/pair_nm_cut_coul_long.h | 5 + src/MOLECULE/angle_table.h | 3 +- src/MOLECULE/atom_vec_angle.h | 8 +- src/MOLECULE/atom_vec_bond.h | 8 +- src/MOLECULE/atom_vec_full.h | 8 +- src/MOLECULE/atom_vec_molecular.h | 8 +- src/MOLECULE/atom_vec_template.h | 20 ++ src/MOLECULE/bond_fene.h | 10 +- src/MOLECULE/bond_fene_expand.h | 10 +- src/MOLECULE/bond_quartic.h | 4 + src/MOLECULE/bond_table.h | 3 +- src/MOLECULE/dihedral_charmm.h | 10 +- src/MOLECULE/dihedral_harmonic.h | 10 +- src/MOLECULE/dihedral_helix.h | 10 +- src/MOLECULE/dihedral_multi_harmonic.h | 10 +- src/MOLECULE/dihedral_opls.h | 10 +- src/MOLECULE/improper_cvff.h | 10 +- src/MOLECULE/improper_harmonic.h | 10 +- src/MOLECULE/improper_umbrella.h | 10 +- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 18 +- src/MOLECULE/pair_tip4p_cut.h | 18 +- src/MPIIO/dump_atom_mpiio.h | 13 + src/MPIIO/dump_custom_mpiio.h | 21 ++ src/MPIIO/dump_xyz_mpiio.h | 165 ++++++++++++ src/MPIIO/restart_mpiio.h | 28 ++ src/PERI/atom_vec_peri.h | 8 +- src/PERI/pair_peri_pmb.h | 8 +- src/POEMS/fix_poems.h | 4 + src/REPLICA/neb.h | 23 +- src/REPLICA/prd.h | 2 +- src/REPLICA/verlet_split.h | 4 + src/RIGID/compute_erotate_rigid.h | 10 +- src/RIGID/compute_ke_rigid.h | 8 + src/RIGID/fix_rigid.h | 12 + src/RIGID/fix_rigid_small.h | 62 ++++- src/RIGID/fix_shake.h | 48 +++- src/SHOCK/fix_append_atoms.h | 4 + src/SRD/fix_srd.h | 22 +- src/VORONOI/compute_voronoi_atom.h | 40 ++- src/XTC/xdr_compat.h | 89 +++++++ src/atom.h | 62 +++-- src/atom_vec_atomic.h | 8 +- src/atom_vec_body.h | 8 +- src/atom_vec_charge.h | 8 +- src/atom_vec_ellipsoid.h | 8 +- src/atom_vec_hybrid.h | 12 +- src/atom_vec_line.h | 8 +- src/atom_vec_sphere.h | 8 +- src/atom_vec_tri.h | 8 +- src/citeme.h | 3 + src/compute.h | 4 + src/compute_property_atom.h | 8 + src/compute_property_local.h | 4 + src/compute_vacf.h | 6 +- src/create_atoms.h | 34 ++- src/create_box.h | 58 ++++- src/domain.h | 8 + src/dump.h | 17 +- src/dump_cfg.h | 8 +- src/dump_custom.h | 8 +- src/dump_image.h | 4 + src/dump_movie.h | 20 +- src/fix_ave_spatial.h | 12 +- src/fix_nve_limit.h | 4 + src/fix_property_atom.h | 38 +++ src/fix_restrain.h | 6 +- src/fix_shear_history.h | 6 +- src/fix_store.h | 4 +- src/image.h | 2 +- src/input.h | 4 + src/kspace.h | 12 +- src/lammps.h | 22 +- src/molecule.h | 156 +++++++++++ src/neigh_bond.h | 62 +++-- src/output.h | 8 + src/pair_table.h | 3 +- src/read_data.h | 125 ++++----- src/read_dump.h | 12 +- src/read_restart.h | 52 +++- src/region_intersect.h | 5 + src/replicate.h | 10 +- src/respa.h | 12 +- src/set.h | 56 +++- src/variable.h | 38 ++- src/velocity.h | 18 +- src/write_data.h | 4 +- src/write_dump.h | 80 +++++- src/write_restart.h | 16 ++ 121 files changed, 2433 insertions(+), 506 deletions(-) diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index c55a740300..56156c84f6 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -58,10 +58,9 @@ class DihedralClass2 : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Invalid coeffs for this dihedral style @@ -71,4 +70,9 @@ E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 33ddd8cde0..63e5525cc6 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -53,13 +53,17 @@ class ImproperClass2 : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 436973f3ac..e5a413ccd5 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -78,12 +78,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index 2d7fa1130a..89a73eb36c 100755 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -117,7 +117,8 @@ This feature is not yet supported. E: Pair cutoff < Respa interior cutoff -UNDOCUMENTED +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. U: Using largest cutoff for lj/long/dipole/long diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index e4cc797bd4..26dc73a5bb 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -75,22 +75,33 @@ E: No OpenMP support compiled in An OpenMP flag is set, but LAMMPS was not built with OpenMP support. -E: Cannot use pair hybrid with GPU neighbor builds +E: GPU package does not (yet) work with atom_style template -See documentation for fix gpu. +UNDOCUMENTED -E: Fix GPU split must be positive for hybrid pair styles +E: Cannot use pair hybrid with GPU neighbor list builds -Self-explanatory. +UNDOCUMENTED + +E: GPU 'split' must be positive for hybrid pair styles + +UNDOCUMENTED E: Cannot use neigh_modify exclude with GPU neighbor builds This is a current limitation of the GPU implementation in LAMMPS. -E: GPU styles must be on the outmost r-RESPA level +U: Cannot use pair hybrid with GPU neighbor builds + +See documentation for fix gpu. + +U: Fix GPU split must be positive for hybrid pair styles Self-explanatory. +U: GPU styles must be on the outmost r-RESPA level + +Self-explanatory. */ diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index c45e91beb3..1b4707fb9d 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -56,7 +56,7 @@ E: Cannot use newton pair with lj/gromacs/gpu pair style Self-explanatory. -E: Pair style is incompatible with KSpace style +U: Pair style is incompatible with KSpace style If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index ab82359a67..072ae6428d 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -49,19 +49,28 @@ class PairSWGPU : public PairSW { /* ERROR/WARNING messages: -E: Insufficient memory on accelerator +E: Illegal ... command -There is insufficient memory on one of the devices specified for the gpu -package +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. -E: Pair style sw/gpu requires newton pair on +E: Incorrect args for pair coefficients -See the newton command. This is a restriction to use the SW -potential. +Self-explanatory. Check the input script or data file. -E: Pair style sw/gpu is currently limited to one element. +E: No matching element in ADP potential file -Self-explanatory. +The ADP potential file does not contain elements that match the +requested elements. + +E: Cannot open ADP potential file %s + +The specified ADP potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in ADP potential file + +The element names in the ADP file do not match those requested. */ - diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index e57379906e..b55a83c9a1 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -86,78 +86,344 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix pour requires atom attributes radius, rmass +E: Cannot read_data after simulation box is defined -The atom style defined does not have these attributes. +The read_data command cannot be used after a read_data, +read_restart, or create_box command. -E: Fix pour region ID does not exist +E: Cannot run 2d simulation with nonperiodic Z dimension + +Use the boundary command to make the z dimension periodic in order to +run a 2d simulation. + +E: Fix ID for read_data does not exist Self-explanatory. -E: Fix pour polydisperse fractions do not sum to 1.0 +E: Must read Atoms before Velocities + +The Atoms section of a data file must come before a Velocities +section. + +E: Invalid data file section: Bonds + +Atom style does not allow bonds. + +E: Must read Atoms before Bonds + +The Atoms section of a data file must come before a Bonds section. + +E: Invalid data file section: Angles + +Atom style does not allow angles. + +E: Must read Atoms before Angles + +The Atoms section of a data file must come before an Angles section. + +E: Invalid data file section: Dihedrals + +Atom style does not allow dihedrals. + +E: Must read Atoms before Dihedrals + +The Atoms section of a data file must come before a Dihedrals section. + +E: Invalid data file section: Impropers + +Atom style does not allow impropers. + +E: Must read Atoms before Impropers + +The Atoms section of a data file must come before an Impropers +section. + +E: Invalid data file section: Ellipsoids + +Atom style does not allow ellipsoids. + +E: Must read Atoms before Ellipsoids + +The Atoms section of a data file must come before a Ellipsoids +section. + +E: Invalid data file section: Lines + +Atom style does not allow lines. + +E: Must read Atoms before Lines + +The Atoms section of a data file must come before a Lines section. + +E: Invalid data file section: Triangles + +Atom style does not allow triangles. + +E: Must read Atoms before Triangles + +The Atoms section of a data file must come before a Triangles section. + +E: Invalid data file section: Bodies + +Atom style does not allow bodies. + +E: Must read Atoms before Bodies + +The Atoms section of a data file must come before a Bodies section. + +E: Must define pair_style before Pair Coeffs + +Must use a pair_style command before reading a data file that defines +Pair Coeffs. + +E: Must define pair_style before PairIJ Coeffs UNDOCUMENTED -E: Must specify a region in fix pour +E: Invalid data file section: Bond Coeffs -The region keyword must be specified with this fix. +Atom style does not allow bonds. -E: Fix pour region does not support a bounding box +E: Must define bond_style before Bond Coeffs -Not all regions represent bounded volumes. You cannot use -such a region with the fix pour command. +Must use a bond_style command before reading a data file that +defines Bond Coeffs. -E: Fix pour region cannot be dynamic +E: Invalid data file section: Angle Coeffs -Only static regions can be used with fix pour. +Atom style does not allow angles. -E: Insertion region extends outside simulation box +E: Must define angle_style before Angle Coeffs -Region specified with fix pour command extends outside the global -simulation box. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -E: Must use a z-axis cylinder with fix pour +E: Invalid data file section: Dihedral Coeffs -The axis of the cylinder region used with the fix pour command must -be oriented along the z dimension. +Atom style does not allow dihedrals. -E: Must use a block or cylinder region with fix pour +E: Must define dihedral_style before Dihedral Coeffs -Self-explanatory. +Must use a dihedral_style command before reading a data file that +defines Dihedral Coeffs. -E: Must use a block region with fix pour for 2d simulations +E: Invalid data file section: Improper Coeffs -Self-explanatory. +Atom style does not allow impropers. -E: No fix gravity defined for fix pour +E: Must define improper_style before Improper Coeffs -Cannot add poured particles without gravity to move them. +Must use an improper_style command before reading a data file that +defines Improper Coeffs. -E: Cannot use fix pour with triclinic box +E: Invalid data file section: BondBond Coeffs -This feature is not yet supported. +Atom style does not allow angles. -E: Gravity must point in -z to use with fix pour in 3d +E: Must define angle_style before BondBond Coeffs -Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -E: Gravity must point in -y to use with fix pour in 2d +E: Invalid data file section: BondAngle Coeffs -Gravity must be pointing "down" in a 2d box. +Atom style does not allow angles. -E: Gravity changed since fix pour was created +E: Must define angle_style before BondAngle Coeffs -Gravity must be static and not dynamic for use with fix pour. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -W: Less insertions than requested +E: Invalid data file section: MiddleBondTorsion Coeffs -Less atom insertions occurred on this timestep due to the fix pour -command than were scheduled. This is probably because there were too -many overlaps detected. +Atom style does not allow dihedrals. -E: Cannot change timestep with fix pour +E: Must define dihedral_style before MiddleBondTorsion Coeffs -This fix pre-computes some values based on the timestep, so it cannot -be changed during a simulation run. +Must use a dihedral_style command before reading a data file that +defines MiddleBondTorsion Coeffs. + +E: Invalid data file section: EndBondTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before EndBondTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines EndBondTorsion Coeffs. + +E: Invalid data file section: AngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleTorsion Coeffs. + +E: Invalid data file section: AngleAngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleAngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleAngleTorsion Coeffs. + +E: Invalid data file section: BondBond13 Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before BondBond13 Coeffs + +Must use a dihedral_style command before reading a data file that +defines BondBond13 Coeffs. + +E: Invalid data file section: AngleAngle Coeffs + +Atom style does not allow impropers. + +E: Must define improper_style before AngleAngle Coeffs + +Must use an improper_style command before reading a data file that +defines AngleAngle Coeffs. + +E: Unknown identifier in data file: %s + +A section of the data file cannot be read by LAMMPS. + +E: No atoms in data file + +The header of the data file indicated that atoms would be included, +but they were not present. + +E: Needed molecular topology not in data file + +UNDOCUMENTED + +E: Needed bonus data not in data file + +Some atom styles require bonus data. See the read_data doc page for +details. + +E: Unexpected end of data file + +LAMMPS hit the end of the data file while attempting to read a +section. Something is wrong with the format of the data file. + +E: No ellipsoids allowed with this atom style + +Self-explanatory. Check data file. + +E: No lines allowed with this atom style + +Self-explanatory. Check data file. + +E: No triangles allowed with this atom style + +Self-explanatory. Check data file. + +E: No bodies allowed with this atom style + +Self-explanatory. Check data file. + +E: System in data file is too big + +See the setting for bigint in the src/lmptype.h file. + +E: No bonds allowed with this atom style + +Self-explanatory. Check data file. + +E: No angles allowed with this atom style + +Self-explanatory. Check data file. + +E: No dihedrals allowed with this atom style + +Self-explanatory. Check data file. + +E: No impropers allowed with this atom style + +Self-explanatory. Check data file. + +E: Bonds defined but no bond types + +The data file header lists bonds but no bond types. + +E: Angles defined but no angle types + +The data file header lists angles but no angle types. + +E: Dihedrals defined but no dihedral types + +The data file header lists dihedrals but no dihedral types. + +E: Impropers defined but no improper types + +The data file header lists improper but no improper types. + +E: No molecule topology allowed with atom style template + +UNDOCUMENTED + +E: Did not assign all atoms correctly + +Atoms read in from a data file were not assigned correctly to +processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +E: Bonds assigned incorrectly + +Bonds read in from the data file were not assigned correctly to atoms. +This means there is something invalid about the topology definitions. + +E: Angles assigned incorrectly + +Angles read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Dihedrals assigned incorrectly + +Dihedrals read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Impropers assigned incorrectly + +Impropers read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Too many lines in one body in data file - boost MAXBODY + +MAXBODY is a setting at the top of the src/read_data.cpp file. +Set it larger and re-compile the code. + +E: Cannot open gzipped file + +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. + +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +U: Molecular data file has too many atoms + +These kids of data files are currently limited to a number +of atoms that fits in a 32-bit integer. + +U: Needed topology not in data file + +The header of the data file indicated that bonds or angles or +dihedrals or impropers would be included, but they were not present. */ diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index c7ea61d70d..307c7a9e03 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -168,19 +168,15 @@ E: Invalid args for non-hybrid pair coefficients "NULL" is only supported in pair_coeff calls when using pair hybrid -E: PairKIM only works with 3D problems +E: PairKIM only works with 3D problems. -The KIM API does not explicitly support anything other than 3D problems +UNDOCUMENTED E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -E: Internal KIM error - -Self-explanatory. Check the output and kim.log file for more details. - E: KIM neighbor iterator exceeded range This should not happen. It likely indicates a bug @@ -211,7 +207,19 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero Self-explanatory. -E: test_descriptor_string already allocated +E: test_descriptor_string already allocated. + +UNDOCUMENTED + +U: PairKIM only works with 3D problems + +The KIM API does not explicitly support anything other than 3D problems + +U: Internal KIM error + +Self-explanatory. Check the output and kim.log file for more details. + +U: test_descriptor_string already allocated This should not happen. It likely indicates a bug in the pair_kim implementation. diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 3d926183ce..2c9149b27d 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -131,7 +131,11 @@ E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. -E: Cannot (yet) use K-space slab correction with compute group/group +E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems + +UNDOCUMENTED + +U: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems This option is not yet supported. diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 876e791165..5a18e0999c 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -157,12 +157,16 @@ E: Epsilon or sigma reference not set by pair style in ewald/n The pair style is not providing the needed epsilon or sigma values. +E: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy + +UNDOCUMENTED + U: KSpace accuracy too large to estimate G vector Reduce the accuracy request or specify gwald explicitly via the kspace_modify command. -E: Cannot (yet) use kspace slab correction with long-range dipoles +U: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy This feature is not yet supported. diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index 931fbcc44e..bd8b0557de 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -93,9 +93,9 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Cannot use fix tune/kspace without kspace +E: Cannot use fix tune/kspace without a kspace style -This fix (tune/kspace) can only be used when a kspace style has been specified. +UNDOCUMENTED E: Cannot use fix tune/kspace without a pair style @@ -106,4 +106,8 @@ E: Bad real space Coulomb cutoff in fix tune/kspace Fix tune/kspace tried to find the optimal real space Coulomb cutoff using the Newton-Rhaphson method, but found a non-positive or NaN cutoff +U: Cannot use fix tune/kspace without kspace + +This fix (tune/kspace) can only be used when a kspace style has been specified. + */ diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index ae69dc8df6..805ca3ae49 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -192,17 +192,15 @@ E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. +W: Number of MSM mesh points changed to be a multiple of 2 + +UNDOCUMENTED + W: Adjusting Coulombic cutoff for MSM, new cutoff = %g The adjust/cutoff command is turned on and the Coulombic cutoff has been adjusted to match the user-specified accuracy. -W: Number of MSM mesh points increased to be a multiple of 2 - -MSM requires that the number of grid points in each direction be a multiple -of two and the number of grid points in one or more directions have been -adjusted to meet this requirement. - E: Too many MSM grid levels The max number of MSM grid levels is hardwired to 10. @@ -233,4 +231,10 @@ outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. +U: Number of MSM mesh points increased to be a multiple of 2 + +MSM requires that the number of grid points in each direction be a multiple +of two and the number of grid points in one or more directions have been +adjusted to meet this requirement. + */ diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index fdc198dcad..76c5b7088a 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -78,10 +78,6 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -W: Geometric mixing assumed for 1/r^6 coefficients - -Self-explanatory. - W: Using largest cutoff for buck/long/coul/long Self-exlanatory. @@ -124,4 +120,8 @@ E: Pair cutoff < Respa interior cutoff One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. +U: Geometric mixing assumed for 1/r^6 coefficients + +Self-explanatory. + */ diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index cb6a06e654..7a1d36b9b9 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -78,10 +78,6 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -W: Mixing forced for lj coefficients - -UNDOCUMENTED - W: Using largest cutoff for lj/long/coul/long UNDOCUMENTED @@ -115,6 +111,10 @@ E: Pair cutoff < Respa interior cutoff One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. +U: Mixing forced for lj coefficients + +Self-explanatory. + U: Mixing forced for LJ coefficients Self-explanatory. diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 0b2be334f9..76a5bdea19 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -325,13 +325,17 @@ outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. -E: Cannot (yet) use K-space slab correction with compute group/group -for triclinic systems +E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems -This option is not yet supported. +UNDOCUMENTED E: Cannot (yet) use kspace_modify diff ad with compute group/group This option is not yet supported. +U: Cannot (yet) use K-space slab correction with compute group/group +for triclinic systems + +This option is not yet supported. + */ diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index ed4732c507..e401211fe4 100755 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -402,10 +402,6 @@ E: KSpace style is incompatible with Pair style Setting a kspace style requires that a pair style with a long-range Coulombic or dispersion component be used. -E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s - -UNDOCUMENTED - E: Unsupported order in kspace_style pppm/disp pair_style %s UNDOCUMENTED @@ -470,6 +466,18 @@ E: PPPM grid stencil extends beyond nearest neighbor processor This is not allowed if the kspace_modify overlap setting is no. +E: Matrix factorization to split dispersion coefficients failed + +UNDOCUMENTED + +W: Error in splitting of dispersion coeffs is estimated %g %. + +UNDOCUMENTED + +W: Simulations might be very slow because of large number of structure factors! + +UNDOCUMENTED + E: epsilon or sigma reference not set by pair style in PPPMDisp UNDOCUMENTED @@ -507,6 +515,10 @@ E: Out of range atoms - cannot compute PPPMDisp UNDOCUMENTED +U: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s + +UNDOCUMENTED + U: Cannot (yet) use PPPMDisp with triclinic box UNDOCUMENTED diff --git a/src/KSPACE/pppm_old.h b/src/KSPACE/pppm_old.h index bc3d9708b6..58e303c57b 100644 --- a/src/KSPACE/pppm_old.h +++ b/src/KSPACE/pppm_old.h @@ -169,59 +169,71 @@ class PPPMOld : public KSpace { E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. E: Cannot use PPPM with 2d simulation -UNDOCUMENTED +The kspace style pppm cannot be used in 2d simulations. You can use +2d PPPM in a 3d simulation; see the kspace_modify command. E: Kspace style requires atom attribute q -UNDOCUMENTED +The atom style defined does not have these attributes. E: Cannot use nonperiodic boundaries with PPPM -UNDOCUMENTED +For kspace style pppm, all 3 dimensions must have periodic boundaries +unless you use the kspace_modify command to define a 2d slab with a +non-periodic z dimension. E: Incorrect boundaries with slab PPPM -UNDOCUMENTED +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with PPPM. E: PPPM order cannot be < 2 or > than %d -UNDOCUMENTED +This is a limitation of the PPPM implementation in LAMMPS. E: KSpace style is incompatible with Pair style -UNDOCUMENTED +Setting a kspace style requires that a pair style with a long-range +Coulombic or dispersion component be used. E: Bond and angle potentials must be defined for TIP4P -UNDOCUMENTED +Cannot use TIP4P pair potential unless bond and angle potentials +are defined. E: Bad TIP4P angle type for PPPM/TIP4P -UNDOCUMENTED +Specified angle type is not valid. E: Bad TIP4P bond type for PPPM/TIP4P -UNDOCUMENTED +Specified bond type is not valid. E: Cannot use kspace solver on system with no charge -UNDOCUMENTED +No atoms in system have a non-zero charge. W: System is not charge neutral, net charge = %g -UNDOCUMENTED +The total charge on all atoms on the system is not 0.0, which +is not valid for the long-range Coulombic solvers. W: Reducing PPPM order b/c stencil extends beyond neighbor processor -UNDOCUMENTED +This may lead to a larger grid than desired. See the kspace_modify overlap +command to prevent changing of the PPPM order. E: PPPM grid is too large -UNDOCUMENTED +The global PPPM grid is larger than OFFSET in one or more dimensions. +OFFSET is currently set to 4096. You likely need to decrease the +requested accuracy. E: PPPM order has been reduced to 0 @@ -229,7 +241,7 @@ UNDOCUMENTED E: KSpace accuracy must be > 0 -UNDOCUMENTED +The kspace accuracy designated in the input must be greater than zero. E: Cannot compute PPPM G @@ -237,7 +249,19 @@ UNDOCUMENTED E: Out of range atoms - cannot compute PPPM -UNDOCUMENTED +One or more atoms are attempting to map their charge to a PPPM grid +point that is not owned by a processor. This is likely for one of two +reasons, both of them bad. First, it may mean that an atom near the +boundary of a processor's sub-domain has moved more than 1/2 the +"neighbor skin distance"_neighbor.html without neighbor lists being +rebuilt and atoms being migrated to new processors. This also means +you may be missing pairwise interactions that need to be computed. +The solution is to change the re-neighboring criteria via the +"neigh_modify"_neigh_modify command. The safest settings are "delay 0 +every 1 check yes". Second, it may mean that an atom has moved far +outside a processor's sub-domain or even the entire simulation box. +This indicates bad physics, e.g. due to highly overlapping atoms, too +large a timestep, etc. E: Cannot (yet) use K-space slab correction with compute group/group diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index b5e45831bf..64cffe4057 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -75,12 +75,16 @@ E: Fix qeq/comb requires atom attribute q An atom style with charge must be used to perform charge equilibration. -E: Must use pair_style comb with fix qeq/comb +E: Must use pair_style comb or comb3 with fix qeq/comb -Self-explanatory. +UNDOCUMENTED E: Fix qeq/comb group has no atoms Self-explanatory. +U: Must use pair_style comb with fix qeq/comb + +Self-explanatory. + */ diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 8536d6ab01..1563be678f 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -201,15 +201,21 @@ E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -E: Neighbor list overflow, boost neigh_modify one or page +E: Neighbor list overflow, boost neigh_modify one There are too many neighbors of a single atom. Use the neigh_modify -command to increase the neighbor page size and the max number of -neighbors allowed for one atom. +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. E: Cannot open AIREBO potential file %s The specified AIREBO potential file cannot be opened. Check that the path and name are correct. +U: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + */ diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index cd3947a3d7..e9d2a9baa6 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -245,4 +245,10 @@ W: Pair COMB charge %.10f with force %.10f hit max barrier Something is possibly wrong with your model. +E: Neighbor list overflow, boost neigh_modify one + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. + */ diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 26c00a32e2..b15698c85f 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -280,37 +280,38 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair style COMB requires atom IDs +E: Pair style COMB3 requires atom IDs -This is a requirement to use the AIREBO potential. +UNDOCUMENTED -E: Pair style COMB requires newton pair on +E: Pair style COMB3 requires newton pair on -See the newton command. This is a restriction to use the COMB -potential. +UNDOCUMENTED -E: Pair style COMB requires atom attribute q +E: Pair style COMB3 requires atom attribute q -Self-explanatory. +UNDOCUMENTED E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -E: Cannot open COMB potential file %s +E: Cannot open COMB3 C library file \n -The specified COMB potential file cannot be opened. Check that the -path and name are correct. +UNDOCUMENTED -E: Incorrect format in COMB potential file +E: Cannot open COMB3 potential file %s -Incorrect number of words per line in the potential file. +UNDOCUMENTED -E: Illegal COMB parameter +E: Incorrect format in COMB3 potential file -One or more of the coefficients defined in the potential file is -invalid. +UNDOCUMENTED + +E: Illegal COMB3 parameter + +UNDOCUMENTED E: Potential file has duplicate entry @@ -322,11 +323,48 @@ E: Potential file is missing an entry The potential file for a SW or Tersoff potential does not have a needed entry. -W: Pair COMB charge %.10f with force %.10f hit min barrier +E: Neighbor list overflow, boost neigh_modify one + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. + +E: Error in vdw spline: inner radius > outter radius + +UNDOCUMENTED + +U: Pair style COMB requires atom IDs + +This is a requirement to use the AIREBO potential. + +U: Pair style COMB requires newton pair on + +See the newton command. This is a restriction to use the COMB +potential. + +U: Pair style COMB requires atom attribute q + +Self-explanatory. + +U: Cannot open COMB potential file %s + +The specified COMB potential file cannot be opened. Check that the +path and name are correct. + +U: Incorrect format in COMB potential file + +Incorrect number of words per line in the potential file. + +U: Illegal COMB parameter + +One or more of the coefficients defined in the potential file is +invalid. + +U: Pair COMB charge %.10f with force %.10f hit min barrier Something is possibly wrong with your model. -W: Pair COMB charge %.10f with force %.10f hit max barrier +U: Pair COMB charge %.10f with force %.10f hit max barrier Something is possibly wrong with your model. diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index dc0ad61c7c..f6974f7481 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -169,39 +169,91 @@ class PairLCBOP : public Pair { /* ERROR/WARNING messages: +E: Variable name for thermo every does not exist + +Self-explanatory. + +E: Variable for thermo every is invalid style + +Only equal-style variables can be used. + +E: Variable name for dump every does not exist + +Self-explanatory. + +E: Variable for dump every is invalid style + +Only equal-style variables can be used. + +E: Variable name for restart does not exist + +Self-explanatory. + +E: Variable for restart is invalid style + +Only equal-style variables can be used. + +E: Dump every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +E: Restart variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +E: Thermo every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Incorrect args for pair coefficients +E: Reuse of dump ID -Self-explanatory. Check the input script or data file. +A dump ID cannot be used twice. -E: Pair style LCBOP requires atom IDs +E: Could not find dump group ID -This is a requirement to use the LCBOP potential. +A group ID used in the dump command does not exist. -E: Pair style LCBOP requires newton pair on +E: Invalid dump frequency -See the newton command. This is a restriction to use the LCBOP -potential. +Dump frequency must be 1 or greater. -E: All pair coeffs are not set +E: Invalid dump style -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. +The choice of dump style is unknown. -E: Neighbor list overflow, boost neigh_modify one or page +E: Cound not find dump_modify ID -There are too many neighbors of a single atom. Use the neigh_modify -command to increase the neighbor page size and the max number of -neighbors allowed for one atom. +Self-explanatory. -E: Cannot open LCBOP potential file %s +E: Could not find undump ID -The specified LCBOP potential file cannot be opened. Check that the -path and name are correct. +A dump ID used in the undump command does not exist. + +E: Thermo_style command before simulation box is defined + +The thermo_style command cannot be used before a read_data, +read_restart, or create_box command. + +W: New thermo_style command, previous thermo_modify settings will be lost + +If a thermo_style command is used after a thermo_modify command, the +settings changed by the thermo_modify command will be reset to their +default values. This is because the thermo_modify commmand acts on +the currently defined thermo style, and a thermo_style command creates +a new style. + +E: Both restart files must have '%' or neither + +UNDOCUMENTED + +E: Both restart files must use MPI-IO or neither + +UNDOCUMENTED */ diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 5d126ae09a..1564487bf5 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -62,3 +62,73 @@ class PairNb3bHarmonic : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style COMB requires atom IDs + +This is a requirement to use the AIREBO potential. + +E: Pair style COMB requires newton pair on + +See the newton command. This is a restriction to use the COMB +potential. + +E: Pair style COMB requires atom attribute q + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open COMB potential file %s + +The specified COMB potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in COMB potential file + +Incorrect number of words per line in the potential file. + +E: Illegal COMB parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +W: Pair COMB charge %.10f with force %.10f hit min barrier + +Something is possibly wrong with your model. + +W: Pair COMB charge %.10f with force %.10f hit max barrier + +Something is possibly wrong with your model. + +E: Neighbor list overflow, boost neigh_modify one + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. + +*/ diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 466b7a1789..c763dadb31 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -76,4 +76,19 @@ class PairTersoffMOD : public PairTersoff { } #endif -#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region union region ID does not exist + +One or more of the region IDs specified by the region union command +does not exist. + +*/ diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index 2804a5f9e9..3d5c9095c5 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -70,6 +70,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Cannot use fix bond/swap with non-molecular systems + +UNDOCUMENTED + E: Must use atom style with molecule IDs with fix bond/swap Self-explanatory. diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 6a91df94f8..aa2f370c16 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -120,6 +120,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix gcmc does not (yet) work with atom_style template + +UNDOCUMENTED + E: Fix gcmc region does not support a bounding box Not all regions represent bounded volumes. You cannot use diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 0c43a423d9..0eaffec9f3 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -75,6 +75,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Invalid atom type in fix deposit command + +UNDOCUMENTED + E: Must specify a region in fix deposit The region keyword must be specified with this fix. @@ -92,16 +96,80 @@ E: Deposition region extends outside simulation box Self-explanatory. +E: Cannot use fix_deposit unless atoms have IDs + +UNDOCUMENTED + +E: Fix deposit molecule must have coordinates + +UNDOCUMENTED + +E: Fix deposit molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in fix deposit mol command + +UNDOCUMENTED + +E: Fix deposit molecule template ID must be same as atom style template ID + +UNDOCUMENTED + +E: Cannot use fix deposit rigid and not molecule + +UNDOCUMENTED + +E: Cannot use fix deposit shake and not molecule + +UNDOCUMENTED + +E: Cannot use fix deposit rigid and shake + +UNDOCUMENTED + E: Region ID for fix deposit does not exist Self-explanatory. +E: Fix pour rigid fix does not exist + +UNDOCUMENTED + +E: Fix deposit and fix rigid/small not using same molecule template ID + +UNDOCUMENTED + +E: Fix deposit shake fix does not exist + +UNDOCUMENTED + +E: Fix deposit and fix shake not using same molecule template ID + +UNDOCUMENTED + W: Particle deposition was unsuccessful The fix deposit command was not able to insert as many atoms as needed. The requested volume fraction may be too high, or other atoms may be in the insertion region. +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +E: New atom IDs exceed maximum allowed ID + +UNDOCUMENTED + +E: Molecule template ID for fix deposit does not exist + +UNDOCUMENTED + +W: Molecule template for fix deposit has multiple molecules + +UNDOCUMENTED + U: Use of fix deposit with undefined lattice Must use lattice command with compute fix deposit command if units diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index e7e919366f..6b14bd2215 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -64,43 +64,10 @@ class FixEfield : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Neighbor list overflow, boost neigh_modify one -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Region ID for fix addforce does not exist - -Self-explanatory. - -E: Fix efield requires atom attribute q or mu - -Self-explanatory. - -E: Variable name for fix efield does not exist - -Self-explanatory. - -E: Variable for fix efield is invalid style - -Only equal-style or atom-style variables can be used. - -E: Fix efield with dipoles cannot use atom-style variables - -This feature is not yet supported. - -W: The minimizer does not re-orient dipoles when using fix efield - -Self-explanatory. - -E: Cannot use variable energy with constant efield in fix efield - -Self-explanatory. - -E: Must use variable energy with fix efield - -One or more variables are defined for fix efield, which require -variable energy when using the minimizer. +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. */ diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index c991da2e0a..1b0e907f7c 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -78,4 +78,40 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix gld series type must be pprony...for now + +UNDOCUMENTED + +E: Fix gld random seed must be > 0 + +UNDOCUMENTED + +E: Fix gld prony terms must be > 0 + +UNDOCUMENTED + +E: Fix gld start temperature must be >= 0 + +UNDOCUMENTED + +E: Fix gld stop temperature must be >= 0 + +UNDOCUMENTED + +E: Fix gld not enough prony series coefficients + +UNDOCUMENTED + +E: Fix gld c coefficients must be >= 0 + +UNDOCUMENTED + +E: Fix gld tau coefficients must be > 0 + +UNDOCUMENTED + +E: Cannot zero gld force of 0 atoms + +UNDOCUMENTED + */ diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index f8ed2e626b..54650ad639 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -86,7 +86,8 @@ command-line option when running LAMMPS to see the offending line. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Cannot open fix ttm file %s diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 2594eff3d8..06f5cac581 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -55,3 +55,74 @@ class PairNMCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Create_atoms command before simulation box is defined + +The create_atoms command cannot be used before a read_data, +read_restart, or create_box command. + +E: Cannot create_atoms after reading restart file with per-atom info + +The per-atom info was stored to be used when by a fix that you +may re-define. If you add atoms before re-defining the fix, then +there will not be a correct amount of per-atom info. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Create_atoms region ID does not exist + +A region ID used in the create_atoms command does not exist. + +E: Invalid basis setting in create_atoms command + +UNDOCUMENTED + +E: Molecule template ID for create_atoms does not exist + +UNDOCUMENTED + +W: Molecule template for create_atoms has multiple molecules + +UNDOCUMENTED + +E: Invalid atom type in create_atoms command + +The create_box command specified the range of valid atom types. +An invalid type is being requested. + +E: Create_atoms molecule must have coordinates + +UNDOCUMENTED + +E: Create_atoms molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in create_atoms mol command + +UNDOCUMENTED + +E: Create_atoms molecule has atom IDs, but system does not + +UNDOCUMENTED + +E: Cannot create atoms with undefined lattice + +Must use the lattice command before using the create_atoms +command. + +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +E: No overlap of box and region for create_atoms + +Self-explanatory. + +*/ diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index dfc2c4d413..7fd9c408bd 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -75,4 +75,9 @@ E: Pair style nm/cut/coul/cut requires atom attribute q The atom style defined does not have this attribute. +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + */ diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index 59b1b44672..0d7a23f011 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -81,4 +81,9 @@ E: Pair style requires a KSpace style No kspace style is defined. +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + */ diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index 2cfc3d3eea..ceaf7d0491 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -102,7 +102,8 @@ Self-explanatory. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 1807023499..bde6f6191c 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -85,12 +85,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index a3fe23879b..2d04761860 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -81,12 +81,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 1c9a4cff4a..3398e0a0b5 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -92,12 +92,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 293b44a826..b58ee56578 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -90,12 +90,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index fa058bfd43..5f7485fe8f 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -74,6 +74,18 @@ class AtomVecTemplate : public AtomVec { /* ERROR/WARNING messages: +E: Invalid atom_style template command + +UNDOCUMENTED + +E: Molecule template ID for atom_style template does not exist + +UNDOCUMENTED + +E: Atom style template molecule must have atom types + +UNDOCUMENTED + E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single @@ -83,6 +95,14 @@ E: Invalid atom ID in Atoms section of data file Atom IDs must be positive integers. +E: Invalid template index in Atoms section of data file + +UNDOCUMENTED + +E: Invalid template atom in Atoms section of data file + +UNDOCUMENTED + E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 9b12f3a09b..55a2d82b1c 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -52,10 +52,9 @@ class BondFENE : public Bond { /* ERROR/WARNING messages: -W: FENE bond too long: %ld %d %d %g +W: FENE bond too long: %ld %g -A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +UNDOCUMENTED E: Bad FENE bond @@ -75,4 +74,9 @@ W: FENE bond too long: %ld %g A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. +U: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + */ diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index d25b0edfb0..c2ded1a4dd 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -52,10 +52,9 @@ class BondFENEExpand : public Bond { /* ERROR/WARNING messages: -W: FENE bond too long: %ld %d %d %g +W: FENE bond too long: %ld %g -A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +UNDOCUMENTED E: Bad FENE bond @@ -75,4 +74,9 @@ W: FENE bond too long: %ld %g A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. +U: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + */ diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index ce478124e2..be21793944 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -66,6 +66,10 @@ E: Bond style quartic cannot be used with 3,4-body interactions No angle, dihedral, or improper styles can be defined when using bond style quartic. +E: Bond style quartic cannot be used with atom style template + +UNDOCUMENTED + E: Bond style quartic requires special_bonds = 1,1,1 This is a restriction of the current bond quartic implementation. diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 17db413c87..c2fe36dbb6 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -103,7 +103,8 @@ The values in the tabulated file must be monotonically increasing. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index a35d342145..7c57880606 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -52,10 +52,9 @@ class DihedralCharmm : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients @@ -74,4 +73,9 @@ E: Dihedral charmm is incompatible with Pair style Dihedral style charmm must be used with a pair style charmm in order for the 1-4 epsilon/sigma parameters to be defined. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 69d4fb22cd..6055e2cde5 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -49,10 +49,9 @@ class DihedralHarmonic : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients @@ -66,4 +65,9 @@ E: Incorrect multiplicity arg for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index 1e34ff4712..c9a0c7b227 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -47,13 +47,17 @@ class DihedralHelix : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index c833168139..ad1b791713 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -47,13 +47,17 @@ class DihedralMultiHarmonic : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 238a67cf3c..b20034f385 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -48,13 +48,17 @@ class DihedralOPLS : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 7717fe7b64..54a2a0a7af 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -49,13 +49,17 @@ class ImproperCvff : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index b8897e66ac..4ed142f845 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -48,13 +48,17 @@ class ImproperHarmonic : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 3d005aa105..6082a08681 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -47,13 +47,17 @@ class ImproperUmbrella : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index a31f32597c..354027769c 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -71,19 +71,23 @@ class PairLJCutTIP4PCut : public Pair { E: TIP4P hydrogen is missing -UNDOCUMENTED +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. E: TIP4P hydrogen has incorrect atom type -UNDOCUMENTED +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. E: Incorrect args for pair coefficients -UNDOCUMENTED +Self-explanatory. Check the input script or data file. E: Pair style lj/cut/tip4p/cut requires atom IDs @@ -99,11 +103,13 @@ UNDOCUMENTED E: Must use a bond style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume bond lengths in water are constrained +by a fix shake command. E: Must use an angle style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume angles in water are constrained by a fix shake +command. E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index c603ff659e..c20d856aa3 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -66,19 +66,23 @@ class PairTIP4PCut : public Pair { E: TIP4P hydrogen is missing -UNDOCUMENTED +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. E: TIP4P hydrogen has incorrect atom type -UNDOCUMENTED +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. E: Incorrect args for pair coefficients -UNDOCUMENTED +Self-explanatory. Check the input script or data file. E: Pair style tip4p/cut requires atom IDs @@ -94,10 +98,12 @@ UNDOCUMENTED E: Must use a bond style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume bond lengths in water are constrained +by a fix shake command. E: Must use an angle style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume angles in water are constrained by a fix shake +command. */ diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index aad196dae0..9d27dcf944 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -73,3 +73,16 @@ class DumpAtomMPIIO : public DumpAtom { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot open dump file %s + +UNDOCUMENTED + +E: Too much per-proc info for dump + +Number of local atoms times number of columns must fit in a 32-bit +integer for dump. + +*/ diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 1e4c6de667..22d288ff16 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -67,3 +67,24 @@ class DumpCustomMPIIO : public DumpCustom { #endif #endif +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix aveforce does not exist + +Self-explanatory. + +E: Variable name for fix aveforce does not exist + +Self-explanatory. + +E: Variable for fix aveforce is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index 281bf0b999..a98d9b8c5c 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -61,3 +61,168 @@ class DumpXYZMPIIO : public DumpXYZ { #endif #endif +/* ERROR/WARNING messages: + +E: No dump custom arguments specified + +The dump custom command requires that atom quantities be specified to +output to dump file. + +E: Invalid attribute in dump custom command + +Self-explantory. + +E: Dump_modify format string is too short + +There are more fields to be dumped in a line of output than +your format string specifies. + +E: Could not find dump custom compute ID + +The compute ID needed by dump custom to compute a per-atom quantity +does not exist. + +E: Could not find dump custom fix ID + +Self-explanatory. + +E: Dump custom and fix not computed at compatible times + +The fix must produce per-atom quantities on timesteps that dump custom +needs them. + +E: Could not find dump custom variable name + +Self-explanatory. + +E: Region ID for dump custom does not exist + +Self-explanatory. + +E: Threshhold for an atom property that isn't allocated + +A dump threshhold has been requested on a quantity that is +not defined by the atom style used in this simulation. + +E: Dumping an atom property that isn't allocated + +The chosen atom style does not define the per-atom quantity being +dumped. + +E: Dumping an atom quantity that isn't allocated + +Only per-atom quantities that are defined for the atom style being +used are allowed. + +E: Dump custom compute does not compute per-atom info + +Self-explanatory. + +E: Dump custom compute does not calculate per-atom vector + +Self-explanatory. + +E: \n + +UNDOCUMENTED + +E: Dump custom compute vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom fix does not compute per-atom info + +Self-explanatory. + +E: Dump custom fix does not compute per-atom vector + +Self-explanatory. + +E: Dump custom fix does not compute per-atom array + +Self-explanatory. + +E: Dump custom fix vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom variable is not atom-style variable + +Only atom-style variables generate per-atom quantities, needed for +dump output. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Dump_modify region ID does not exist + +Self-explanatory. + +E: Dump modify element names do not match atom types + +Number of element names must equal number of atom types. + +E: Invalid attribute in dump modify command + +Self-explantory. + +E: Could not find dump modify compute ID + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify compute ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify fix ID + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify fix ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify variable name + +Self-explanatory. + +E: Dump modify variable is not atom-style variable + +Self-explanatory. + +E: Invalid dump_modify threshhold operator + +Operator keyword used for threshold specification in not recognized. + +U: Dump custom compute does not calculate per-atom array + +Self-explanatory. + +*/ diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index ed4354effd..c7cff9e6f3 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -38,3 +38,31 @@ class RestartMPIIO : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Cannot open restart file for reading - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot open restart file for writing - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot set restart file size - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot write to restart file - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot read from restart file - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot close restart file - mpi error: %s\n + +UNDOCUMENTED + +*/ diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 57dfe41807..f032e3b966 100755 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -78,10 +78,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -90,4 +86,8 @@ E: Invalid mass value Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 81e78bb368..b69fe4c3a7 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -83,10 +83,6 @@ E: Pair peri requires an atom map, see atom_modify Even for atomic systems, an atom map is required to find Peridynamic bonds. Use the atom_modify command to define one. -E: Pair peri requires a lattice be defined - -Use the lattice command for this purpose. - E: Pair peri lattice is not identical in x, y, and z The lattice defined by the lattice command must be cubic. @@ -95,4 +91,8 @@ E: Fix peri neigh does not exist Somehow a fix that the pair style defines has been deleted. +U: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + */ diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index d3081de1d5..8c7e3d189f 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -130,6 +130,10 @@ E: Must use a molecular atom style with fix poems molecule Self-explanatory. +E: Too many molecules for fix poems + +UNDOCUMENTED + E: No rigid bodies defined The fix specification did not end up defining any rigid bodies. diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 7e4dfc9368..519edbdd5e 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -108,18 +108,31 @@ E: Too many timesteps The cummulative timesteps must fit in a 64-bit integer. -E: Incorrect format in NEB coordinate file +E: Unexpected end of neb file -Self-explanatory. +UNDOCUMENTED + +E: Incorrect atom format in neb file + +UNDOCUMENTED + +E: Invalid atom IDs in neb file + +UNDOCUMENTED E: Cannot open gzipped file -LAMMPS is attempting to open a gzipped version of the specified file -but was unsuccessful. Check that the path and name are correct. +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. + +U: Incorrect format in NEB coordinate file + +Self-explanatory. */ diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index 07af513d91..74333da021 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -121,7 +121,7 @@ after the PRD simulation. E: Too many timesteps -The cumulative timesteps must fit in a 64-bit integer. +The cummulative timesteps must fit in a 64-bit integer. E: Cannot use PRD with a changing box diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index f109d47722..6d07e7bbe6 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -75,4 +75,8 @@ W: No Kspace calculation with verlet/split The 2nd partition performs a kspace calculation so the kspace_style command must be used. +E: Verlet/split does not yet support TIP4P + +UNDOCUMENTED + */ diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index 34d087944d..7923963ff3 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -49,7 +49,15 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Compute erotate/sphere requires atom style sphere +E: Fix ID for compute erotate/rigid does not exist + +UNDOCUMENTED + +E: Compute ke/rigid with non-rigid fix-ID + +UNDOCUMENTED + +U: Compute erotate/sphere requires atom style sphere Self-explanatory. diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 0331058230..5175e736c4 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -49,4 +49,12 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix ID for compute ke/rigid does not exist + +UNDOCUMENTED + +E: Compute ke/rigid with non-rigid fix-ID + +UNDOCUMENTED + */ diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index 7d64b1556c..bc6a256550 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -158,6 +158,10 @@ E: Fix rigid molecule requires atom attribute molecule Self-explanatory. +E: Too many molecules for fix rigid + +UNDOCUMENTED + E: Could not find fix rigid group ID A group ID used in the fix rigid command does not exist. @@ -235,6 +239,10 @@ E: Unexpected end of fix rigid file A read operation from the file failed. +E: Fix rigid file has no lines + +UNDOCUMENTED + E: Incorrect rigid body format in fix rigid file The number of fields per line is not what expected. @@ -244,4 +252,8 @@ E: Invalid rigid body ID in fix rigid file The ID does not match the number or an existing ID of rigid bodies that are defined by the fix rigid command. +E: Cannot open fix rigid restart file %s + +UNDOCUMENTED + */ diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 3709c50f71..0471a77850 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -197,17 +197,33 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix rigid/small langevin period must be > 0.0 - -Self-explanatory. - E: Fix rigid/small requires atom attribute molecule Self-explanatory. -E: No rigid bodies defined +E: Fix rigid/small requires an atom map, see atom_modify -The fix specification did not end up defining any rigid bodies. +UNDOCUMENTED + +E: Fix rigid/small langevin period must be > 0.0 + +Self-explanatory. + +E: Molecule template ID for fix rigid/small does not exist + +UNDOCUMENTED + +W: Molecule template for fix rigid/small has multiple molecules + +UNDOCUMENTED + +E: Fix rigid/small molecule must have coordinates + +UNDOCUMENTED + +E: Fix rigid/small molecule must have atom types + +UNDOCUMENTED W: More than one fix rigid @@ -243,7 +259,39 @@ E: Fix rigid: Bad principal moments The principal moments of inertia computed for a rigid body are not within the required tolerances. -E: Rigid body atoms %d %d missing on proc %d at step %ld +E: Cannot open fix rigid/small infile %s + +UNDOCUMENTED + +E: Unexpected end of fix rigid/small file + +UNDOCUMENTED + +E: Fix rigid file has no lines + +UNDOCUMENTED + +E: Incorrect rigid body format in fix rigid/small file + +UNDOCUMENTED + +E: Invalid rigid body ID in fix rigid/small file + +UNDOCUMENTED + +E: Cannot open fix rigid restart file %s + +UNDOCUMENTED + +E: Rigid body atoms missing on proc %d at step %ld + +UNDOCUMENTED + +U: No rigid bodies defined + +The fix specification did not end up defining any rigid bodies. + +U: Rigid body atoms %d %d missing on proc %d at step %ld This means that an atom cannot find the atom that owns the rigid body it is part of, or vice versa. The solution is to use the communicate diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 5e8847dd22..8c803f0262 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -165,6 +165,18 @@ E: Too many masses for fix shake The fix shake command cannot list more masses than there are atom types. +E: Molecule template ID for fix shake does not exist + +UNDOCUMENTED + +W: Molecule template for fix shake has multiple molecules + +UNDOCUMENTED + +E: Fix shake molecule template must have shake info + +UNDOCUMENTED + E: More than one fix shake Only one fix shake can be defined. @@ -193,23 +205,17 @@ All 3-atom angle-constrained SHAKE clusters specified by the fix shake command that are the same angle type, must also have the same bond types for the 2 bonds in the angle. -E: Shake atoms %d %d missing on proc %d at step %ld +E: Shake atoms missing on proc %d at step %ld -The 2 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED -E: Shake atoms %d %d %d missing on proc %d at step %ld +E: Shake atoms missing on proc %d at step %ld -The 3 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED -E: Shake atoms %d %d %d %d missing on proc %d at step %ld +E: Shake atoms missing on proc %d at step %ld -The 4 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED E: Did not find fix shake partner info @@ -239,4 +245,22 @@ E: Shake determinant = 0.0 The determinant of the matrix being solved for a single cluster specified by the fix shake command is numerically invalid. +U: Shake atoms %d %d missing on proc %d at step %ld + +The 2 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + +U: Shake atoms %d %d %d missing on proc %d at step %ld + +The 3 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + +U: Shake atoms %d %d %d %d missing on proc %d at step %ld + +The 4 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + */ diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 29a2228bae..2467b77c78 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -100,6 +100,10 @@ E: Fix ID for fix ave/spatial does not exist Self-explanatory. +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + U: Use of fix append/atoms with undefined lattice A lattice must be defined before using this fix. diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index a90cc211eb..3a869ced5b 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -335,17 +335,15 @@ E: Fix SRD: bad bin assignment for SRD advection Something has gone wrong in your SRD model; try using more conservative settings. -E: SRD particle %d started inside big particle %d on step %ld bounce %d +E: SRD particle started inside big particle on step %ld bounce %d -See the inside keyword if you want this message to be an error vs -warning. +UNDOCUMENTED -W: SRD particle %d started inside big particle %d on step %ld bounce %d +W: SRD particle started inside big particle on step %ld bounce %d -See the inside keyword if you want this message to be an error vs -warning. +UNDOCUMENTED -W: SRD particle %d started inside big particle %d on step %ld bounce %d +W: SRD particle started inside big particle on step %ld bounce %d UNDOCUMENTED @@ -421,4 +419,14 @@ W: Fix srd particles may move > big particle diameter This may cause accuracy problems. +U: SRD particle %d started inside big particle %d on step %ld bounce %d + +See the inside keyword if you want this message to be an error vs +warning. + +U: SRD particle %d started inside big particle %d on step %ld bounce %d + +See the inside keyword if you want this message to be an error vs +warning. + */ diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 24f89cfabb..b4df182caf 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -56,18 +56,50 @@ class ComputeVoronoi : public Compute { /* ERROR/WARNING messages: +E: Missing atom style variable for radical voronoi tesselation radius. + +UNDOCUMENTED + +E: Missing group name after keyword 'surface'. + +UNDOCUMENTED + +E: Could not find compute/voronoi surface group ID + +UNDOCUMENTED + +E: Missing maximum edge count after keyword 'edge_histo'. + +UNDOCUMENTED + +E: Missing minimum face area after keyword 'face_threshold'. + +UNDOCUMENTED + +E: Missing minimum edge length after keyword 'edge_threshold'. + +UNDOCUMENTED + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Compute voronoi/atom not allowed for triclinic boxes - -This is a current restriction of this command. - W: More than one compute voronoi/atom command It is not efficient to use compute voronoi/atom more than once. +E: Variable name for voronoi radius set does not exist + +UNDOCUMENTED + +E: Variable for voronoi radius is not atom style + +UNDOCUMENTED + +U: Compute voronoi/atom not allowed for triclinic boxes + +This is a current restriction of this command. + */ diff --git a/src/XTC/xdr_compat.h b/src/XTC/xdr_compat.h index d51663a793..89d5ad36cf 100644 --- a/src/XTC/xdr_compat.h +++ b/src/XTC/xdr_compat.h @@ -223,3 +223,92 @@ extern void xdr_free (xdrproc_t __proc, char *__objp); #endif /* XDR_COMPAT_H */ + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Too many total bits for bitmapped lookup table + +Table size specified via pair_modify command is too large. Note that +a value of N generates a 2^N size table. + +E: Cannot have both pair_modify shift and tail set to yes + +These 2 options are contradictory. + +E: Cannot use pair tail corrections with 2d simulations + +The correction factors are only currently defined for 3d systems. + +W: Using pair tail corrections with nonperiodic system + +This is probably a bogus thing to do, since tail corrections are +computed by integrating the density of a periodic system out to +infinity. + +W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style requres a KSpace style + +UNDOCUMENTED + +E: Pair style does not support pair_write + +The pair style does not have a single() function, so it can +not be invoked by pair write. + +E: Invalid atom types in pair_write command + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid style in pair_write command + +Self-explanatory. Check the input script. + +E: Invalid cutoffs in pair_write command + +Inner cutoff must be larger than 0.0 and less than outer cutoff. + +E: Cannot open pair_write file + +The specified output file for pair energies and forces cannot be +opened. Check that the path and name are correct. + +E: Bitmapped lookup tables require int/float be same size + +Cannot use pair tables on this machine, because of word sizes. Use +the pair_modify command with table 0 instead. + +W: Table inner cutoff >= outer cutoff + +You specified an inner cutoff for a Coulombic table that is longer +than the global cutoff. Probably not what you wanted. + +E: Too many exponent bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too many mantissa bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too few bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +*/ diff --git a/src/atom.h b/src/atom.h index cc044f18d9..a523ef9c32 100644 --- a/src/atom.h +++ b/src/atom.h @@ -281,6 +281,10 @@ class Atom : protected Pointers { /* ERROR/WARNING messages: +E: Atom IDs must be used for molecular systems + +UNDOCUMENTED + E: Invalid atom style The choice of atom style is unknown. @@ -295,6 +299,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Atom_modify id command after simulation box is defined + +UNDOCUMENTED + E: Atom_modify map command after simulation box is defined The atom_modify map command cannot be used after a read_data, @@ -304,6 +312,26 @@ E: Atom_modify sort and first options cannot be used together Self-explanatory. +E: Atom ID is negative + +UNDOCUMENTED + +E: Atom ID is too big + +UNDOCUMENTED + +E: Atom ID is zero + +UNDOCUMENTED + +E: Not all atom IDs are 0 + +UNDOCUMENTED + +E: New atom IDs exceed maximum allowed ID + +UNDOCUMENTED + E: Incorrect atom format in data file Number of values per atom line in the data file is not consistent with @@ -319,21 +347,6 @@ E: Invalid atom ID in Velocities section of data file Atom IDs must be positive integers and within range of defined atoms. -E: Incorrect bonus data format in data file - -See the read_data doc page for a description of how various kinds of -bonus data must be formatted for certain atom styles. - -E: Invalid atom ID in Bonus section of data file - -Atom IDs must be positive integers and within range of defined -atoms. - -E: Invalid atom ID in Bodies section of data file - -Atom IDs must be positive integers and within range of defined -atoms. - E: Invalid atom ID in Bonds section of data file Atom IDs must be positive integers and within range of defined @@ -374,6 +387,21 @@ E: Invalid improper type in Impropers section of data file Improper type must be positive integer and within range of specified improper types. +E: Incorrect bonus data format in data file + +See the read_data doc page for a description of how various kinds of +bonus data must be formatted for certain atom styles. + +E: Invalid atom ID in Bonus section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid atom ID in Bodies section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + E: Cannot set mass for this atom style This atom style does not support mass settings for each atom type. @@ -399,6 +427,10 @@ be set in the data file or by the mass command before running a simulation. They must also be set before using the velocity command. +E: Reuse of molecule template ID + +UNDOCUMENTED + E: Atom sort did not operate correctly This is an internal LAMMPS error. Please report it to the diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 86914f760b..8e3afd85ff 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -71,12 +71,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 023208d24c..5bcf3d4e52 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -131,10 +131,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -147,4 +143,8 @@ E: Assigning body parameters to non-body atom Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 3e019d21e3..5326179720 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -77,12 +77,12 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index cc8ba2e85d..261cc75657 100755 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -110,10 +110,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -130,4 +126,8 @@ E: Invalid shape in Ellipsoids section of data file Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 862ff7d6bb..f91bfc7898 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -93,17 +93,21 @@ E: Atom style hybrid cannot use same atom style twice Self-explanatory. +E: Cannot mix molecular and molecule template atom styles + +UNDOCUMENTED + E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index bdab1fd998..258d930cf5 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -116,10 +116,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -137,4 +133,8 @@ E: Inconsistent line segment in data file The end points of the line segment are not equal distances from the center point which is the atom coordinate. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index e7ba894e59..b9535c23a0 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -90,10 +90,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -106,4 +102,8 @@ E: Invalid density in Atoms section of data file Density value cannot be <= 0.0. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 7fbfac3554..ea6c8e6461 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -117,10 +117,6 @@ E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. @@ -147,4 +143,8 @@ E: Insufficient Jacobi rotations for triangle The calculation of the intertia tensor of the triangle failed. This should not happen if it is a reasonably shaped triangle. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/citeme.h b/src/citeme.h index 625387000b..860e69ecf3 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -38,5 +38,8 @@ class CiteMe : protected Pointers { /* ERROR/WARNING messages: +E: Could not open log.cite file + +UNDOCUMENTED */ diff --git a/src/compute.h b/src/compute.h index 3ae91e5b1a..1ba6de0d9a 100644 --- a/src/compute.h +++ b/src/compute.h @@ -168,6 +168,10 @@ The group used in a compute command that operates on moleclues includes atoms with no molecule ID. This is probably not what you want. +E: Too many molecules for compute + +UNDOCUMENTED + W: One or more compute molecules has atoms not in group The group used in a compute command that operates on moleclues does diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 933fa2051a..72465f1ab0 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -142,6 +142,14 @@ E: Compute property/atom for atom property that isn't allocated Self-explanatory. +E: Compute property/atom floating point vector does not exist + +UNDOCUMENTED + +E: Compute property/atom integer vector does not exist + +UNDOCUMENTED + E: Invalid keyword in compute property/atom command Self-explanatory. diff --git a/src/compute_property_local.h b/src/compute_property_local.h index fe52ab8488..d531023fb3 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -105,6 +105,10 @@ E: Invalid keyword in compute property/local command Self-explanatory. +E: Compute property/local does not (yet) work with atom_style template + +UNDOCUMENTED + E: Compute property/local for property that isn't allocated Self-explanatory. diff --git a/src/compute_vacf.h b/src/compute_vacf.h index 6d4399ad63..601fd69d9e 100755 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -50,7 +50,11 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Could not find compute msd fix ID +E: Could not find compute vacf fix ID + +UNDOCUMENTED + +U: Could not find compute msd fix ID Self-explanatory. diff --git a/src/create_atoms.h b/src/create_atoms.h index f337ff6f23..1a8ad20a1e 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -71,11 +71,6 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Invalid atom type in create_atoms command - -The create_box command specified the range of valid atom types. -An invalid type is being requested. - E: Create_atoms region ID does not exist A region ID used in the create_atoms command does not exist. @@ -84,6 +79,35 @@ E: Invalid basis setting in create_atoms command UNDOCUMENTED +E: Molecule template ID for create_atoms does not exist + +UNDOCUMENTED + +W: Molecule template for create_atoms has multiple molecules + +UNDOCUMENTED + +E: Invalid atom type in create_atoms command + +The create_box command specified the range of valid atom types. +An invalid type is being requested. + +E: Create_atoms molecule must have coordinates + +UNDOCUMENTED + +E: Create_atoms molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in create_atoms mol command + +UNDOCUMENTED + +E: Create_atoms molecule has atom IDs, but system does not + +UNDOCUMENTED + E: Cannot create atoms with undefined lattice Must use the lattice command before using the create_atoms diff --git a/src/create_box.h b/src/create_box.h index 39d89536c8..6f217201f7 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -37,29 +37,61 @@ class CreateBox : protected Pointers { /* ERROR/WARNING messages: +E: Dump file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Cannot dump sort when multiple procs write the dump file + +UNDOCUMENTED + +E: Cannot dump sort on atom IDs with no atom IDs defined + +Self-explanatory. + +E: Dump sort column is invalid + +Self-explanatory. + +E: Too many atoms to dump sort + +Cannot sort when running with more than 2^31 atoms. + +E: Too much per-proc info for dump + +Number of local atoms times number of columns must fit in a 32-bit +integer for dump. + +E: Too much buffered per-proc info for dump + +UNDOCUMENTED + +E: Cannot open gzipped file + +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Cannot create_box after simulation box is defined +E: Dump_modify buffer yes not allowed for this style -The create_box command cannot be used after a read_data, read_restart, -or create_box command. +UNDOCUMENTED -E: Cannot run 2d simulation with nonperiodic Z dimension +E: Cannot use dump_modify fileper without % in dump file name -Use the boundary command to make the z dimension periodic in order to -run a 2d simulation. +UNDOCUMENTED -E: Create_box region ID does not exist +E: Cannot use dump_modify nfile without % in dump file name -A region ID used in the create_box command does not exist. - -E: Create_box region does not support a bounding box - -Not all regions represent bounded volumes. You cannot use -such a region with the create_box command. +UNDOCUMENTED */ diff --git a/src/domain.h b/src/domain.h index f5c5e13f34..4bd9f1a016 100644 --- a/src/domain.h +++ b/src/domain.h @@ -200,12 +200,20 @@ inconsistent image flags will not cause problems for dynamics or most LAMMPS simulations. However they can cause problems when such atoms are used with the fix rigid or replicate commands. +W: Bond atoms missing in image check + +UNDOCUMENTED + E: Bond atom missing in box size check The 2nd atoms needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. +W: Bond atoms missing in box size check + +UNDOCUMENTED + W: Bond/angle/dihedral extent > half of periodic box length This is a restriction because LAMMPS can be confused about which image diff --git a/src/dump.h b/src/dump.h index 1c8017ee9a..52f7fd5398 100644 --- a/src/dump.h +++ b/src/dump.h @@ -134,6 +134,10 @@ class Dump : protected Pointers { /* ERROR/WARNING messages: +E: Dump file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + E: Cannot dump sort when multiple procs write the dump file UNDOCUMENTED @@ -155,6 +159,10 @@ E: Too much per-proc info for dump Number of local atoms times number of columns must fit in a 32-bit integer for dump. +E: Too much buffered per-proc info for dump + +UNDOCUMENTED + E: Cannot open gzipped file LAMMPS was compiled without support for reading and writing gzipped @@ -162,9 +170,8 @@ files through a pipeline to the gzip program with -DLAMMPS_GZIP. E: Cannot open dump file -The specified file cannot be opened. Check that the path and name are -correct. If the file is a compressed file, also check that the gzip -executable can be found and run. +The output file for the dump command cannot be opened. Check that the +path and name are correct. E: Illegal ... command @@ -172,6 +179,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Dump_modify buffer yes not allowed for this style + +UNDOCUMENTED + E: Cannot use dump_modify fileper without % in dump file name UNDOCUMENTED diff --git a/src/dump_cfg.h b/src/dump_cfg.h index 6999f86dca..5ee7b5b577 100755 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -51,9 +51,9 @@ class DumpCFG : public DumpCustom { /* ERROR/WARNING messages: -E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' +E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu' -This is a requirement of the CFG output format. +UNDOCUMENTED E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu @@ -67,4 +67,8 @@ E: Dump cfg requires one snapshot per file Use the wildcard "*" character in the filename. +U: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' + +This is a requirement of the CFG output format. + */ diff --git a/src/dump_custom.h b/src/dump_custom.h index a873a97f21..34bafdec8b 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -240,9 +240,9 @@ E: Dump custom compute does not calculate per-atom vector Self-explanatory. -E: Dump custom compute does not calculate per-atom array +E: \n -Self-explanatory. +UNDOCUMENTED E: Dump custom compute vector is accessed out-of-range @@ -339,4 +339,8 @@ E: Invalid dump_modify threshhold operator Operator keyword used for threshold specification in not recognized. +U: Dump custom compute does not calculate per-atom array + +Self-explanatory. + */ diff --git a/src/dump_image.h b/src/dump_image.h index 9cdcb0e062..b17a2440b4 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -168,6 +168,10 @@ E: Invalid dump image element name The specified element name was not in the standard list of elements. See the dump_modify doc page. +E: Invalid color map min/max values + +UNDOCUMENTED + E: Invalid dump image zoom value Zoom value must be > 0.0. diff --git a/src/dump_movie.h b/src/dump_movie.h index 2cb4d878d9..08258a0de4 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -49,9 +49,14 @@ E: Invalid dump movie filename The file produced by dump movie cannot be binary or compressed and must be a single file for a single processor. -E: Cannot generate movie file +E: Support for writing movies not included -LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile +UNDOCUMENTED + +E: Failed to open FFmpeg pipeline to file %s + +The specified file cannot be opened. Check that the path and name are +correct and writable and that the FFmpeg executable can be found and run. E: Illegal ... command @@ -59,15 +64,14 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: pipe:: Input/output error +U: Cannot generate movie file + +LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile + +U: pipe:: Input/output error Harmless. This happens when the pipeline to FFmpeg is closed and no more image data is sent to be appended to the movie. FFmpeg will simply terminate and close the movie file. -E: Failed to open FFmpeg pipeline to file %s - -The specified file cannot be opened. Check that the path and name are -correct and writable and that the FFmpeg executable can be found and run. - */ diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h index 16c8982a8c..741a073850 100644 --- a/src/fix_ave_spatial.h +++ b/src/fix_ave_spatial.h @@ -160,11 +160,9 @@ E: Fix ave/spatial for triclinic boxes requires units reduced Self-explanatory. -E: Fix ave/spatial settings invalid with changing box +E: Fix ave/spatial settings invalid with changing box size -If the ave setting is "running" or "window" and the box size/shape -changes during the simulation, then the units setting must be -"reduced", else the number of bins may change. +UNDOCUMENTED E: Fix for fix ave/spatial not computed at compatible time @@ -176,6 +174,12 @@ E: Fix ave/spatial missed timestep You cannot reset the timestep to a value beyond where the fix expects to next perform averaging. +U: Fix ave/spatial settings invalid with changing box + +If the ave setting is "running" or "window" and the box size/shape +changes during the simulation, then the units setting must be +"reduced", else the number of bins may change. + U: Use of fix ave/spatial with undefined lattice A lattice must be defined to use fix ave/spatial with units = lattice. diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 0ab45afaad..f22c8d4bda 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -56,4 +56,8 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +W: Should not use fix nve/limit with fix shake + +UNDOCUMENTED + */ diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index e8b0d67d71..c3d10ddc21 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -66,4 +66,42 @@ class FixPropertyAtom : public Fix { /* ERROR/WARNING messages: +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix property/atom mol when atom_style already has molecule attribute + +UNDOCUMENTED + +E: Fix property/atom cannot specify mol twice + +UNDOCUMENTED + +E: Fix property/atom q when atom_style already has charge attribute + +UNDOCUMENTED + +E: Fix property/atom cannot specify q twice + +UNDOCUMENTED + +E: Fix property/atom vector name already exists + +UNDOCUMENTED + +E: Atom style was redefined after using fix property/atom + +UNDOCUMENTED + +E: Incorrect %s format in data file + +UNDOCUMENTED + +E: Invalid atom ID in %s section of data file + +UNDOCUMENTED + */ diff --git a/src/fix_restrain.h b/src/fix_restrain.h index e7bb5118c2..031b1262c5 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -86,7 +86,11 @@ The 4 atoms in a restrain dihedral specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far. -W: Restrain problem: %d %ld %d %d %d %d +W: Restrain problem: %d %ld + +UNDOCUMENTED + +U: Restrain problem: %d %ld %d %d %d %d Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. diff --git a/src/fix_shear_history.h b/src/fix_shear_history.h index 06b58ac607..a0d7dfa940 100644 --- a/src/fix_shear_history.h +++ b/src/fix_shear_history.h @@ -78,7 +78,11 @@ E: Pair style granular with history requires atoms have IDs Atoms in the simulation do not have IDs, so history effects cannot be tracked by the granular pair potential. -E: Too many touching neighbors - boost MAXTOUCH +E: Shear history overflow, boost neigh_modify one + +UNDOCUMENTED + +U: Too many touching neighbors - boost MAXTOUCH A granular simulation has too many neighbors touching one atom. The MAXTOUCH parameter in fix_shear_history.cpp must be set larger and diff --git a/src/fix_store.h b/src/fix_store.h index a7c9905b43..bdb5176089 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -57,6 +57,8 @@ class FixStore : public Fix { E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. */ diff --git a/src/image.h b/src/image.h index 973eb150a9..58e634c09e 100644 --- a/src/image.h +++ b/src/image.h @@ -177,7 +177,7 @@ E: Invalid image up vector Up vector cannot be (0,0,0). -E: Invalid image color range +U: Invalid image color range The lo value in the range is larger than the hi value. diff --git a/src/input.h b/src/input.h index f882310b19..26ad39f547 100644 --- a/src/input.h +++ b/src/input.h @@ -188,6 +188,10 @@ E: Cannot open logfile %s The LAMMPS log file specified in the input script cannot be opened. Check that the path and name are correct. +E: Cannot open print file %s + +UNDOCUMENTED + E: Angle_coeff command before simulation box is defined The angle_coeff command cannot be used before a read_data, diff --git a/src/kspace.h b/src/kspace.h index da8ae4857d..efb19c25fc 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -209,13 +209,17 @@ E: Bad kspace_modify slab parameter Kspace_modify value for the slab/volume keyword must be >= 2.0. -E: Bad kspace_modify kmax/ewald parameter - -Kspace_modify values for the kmax/ewald keyword must be integers > 0 - W: Kspace_modify slab param < 2.0 may cause unphysical behavior The kspace_modify slab parameter should be larger to insure periodic grids padded with empty space do not overlap. +E: Bad kspace_modify kmax/ewald parameter + +Kspace_modify values for the kmax/ewald keyword must be integers > 0 + +E: eigtol must be smaller than one + +UNDOCUMENTED + */ diff --git a/src/lammps.h b/src/lammps.h index a0052fdb6b..0a008570aa 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -100,10 +100,9 @@ For a multi-partition run, the master screen file cannot be opened. Check that the directory you are running in allows for files to be created. -E: Cannot open log.lammps +E: Cannot open log.lammps for writing -The default LAMMPS log file cannot be opened. Check that the -directory you are running in allows for files to be created. +UNDOCUMENTED E: Cannot open universe log file @@ -130,6 +129,10 @@ E: Smallint setting in lmptype.h is invalid It has to be the size of an integer. +E: Imageint setting in lmptype.h is invalid + +UNDOCUMENTED + E: Tagint setting in lmptype.h is invalid Tagint must be as large or larger than smallint. @@ -146,13 +149,22 @@ E: MPI_LMP_BIGINT and bigint in lmptype.h are not compatible The size of the MPI datatype does not match the size of a bigint. -E: Small, tag, big integers are not sized correctly +E: Small to big integers are not sized correctly -See description of these 3 data types in src/lmptype.h. +UNDOCUMENTED E: Cannot use -cuda on without USER-CUDA installed The USER-CUDA package must be installed via "make yes-user-cuda" before LAMMPS is built. +U: Cannot open log.lammps + +The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created. + +U: Small, tag, big integers are not sized correctly + +See description of these 3 data types in src/lmptype.h. + */ diff --git a/src/molecule.h b/src/molecule.h index 3268b133ad..583c1f2ba3 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -145,3 +145,159 @@ class Molecule : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Molecule template ID must be alphanumeric or underscore characters + +UNDOCUMENTED + +E: Insufficient Jacobi rotations for rigid molecule + +UNDOCUMENTED + +E: Unexpected end of molecule file + +UNDOCUMENTED + +E: Molecule file z center-of-mass must be 0.0 for 2d + +UNDOCUMENTED + +E: No atom count in molecule file + +UNDOCUMENTED + +E: Molecule file has bonds but no nbonds setting + +UNDOCUMENTED + +E: Molecule file has angles but no nangles setting + +UNDOCUMENTED + +E: Molecule file has dihedrals but no ndihedrals setting + +UNDOCUMENTED + +E: Molecule file has impropers but no nimpropers setting + +UNDOCUMENTED + +E: Molecule file shake flags not before shake atoms + +UNDOCUMENTED + +E: Molecule file shake flags not before shake bonds + +UNDOCUMENTED + +E: Unknown section in molecule file + +UNDOCUMENTED + +E: Molecule file needs both Special Bond sections + +UNDOCUMENTED + +E: Molecule file has special flags but no bonds + +UNDOCUMENTED + +E: Molecule file shake info is incomplete + +UNDOCUMENTED + +E: Molecule file z coord must be 0.0 for 2d + +UNDOCUMENTED + +E: Invalid atom type in molecule file + +UNDOCUMENTED + +E: Invalid atom diameter in molecule file + +UNDOCUMENTED + +E: Invalid atom mass in molecule file + +UNDOCUMENTED + +E: Invalid atom ID in Bonds section of molecule file + +UNDOCUMENTED + +E: Invalid bond type in Bonds section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in Angles section of molecule file + +UNDOCUMENTED + +E: Invalid angle type in Angles section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in dihedrals section of molecule file + +UNDOCUMENTED + +E: Invalid dihedral type in dihedrals section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in impropers section of molecule file + +UNDOCUMENTED + +E: Invalid improper type in impropers section of molecule file + +UNDOCUMENTED + +E: Molecule file special list does not match special count + +UNDOCUMENTED + +E: Invalid special atom index in molecule file + +UNDOCUMENTED + +E: Invalid shake flag in molecule file + +UNDOCUMENTED + +E: Invalid shake atom in molecule file + +UNDOCUMENTED + +E: Invalid shake bond type in molecule file + +UNDOCUMENTED + +E: Invalid shake angle type in molecule file + +UNDOCUMENTED + +W: Molecule attributes do not match system attributes + +UNDOCUMENTED + +E: Molecule topology type exceeds system topology type + +UNDOCUMENTED + +E: Molecule toplogy/atom exceeds system topology/atom + +UNDOCUMENTED + +W: Molecule has bond topology but no special bond settings + +UNDOCUMENTED + +E: Cannot open molecule file %s + +UNDOCUMENTED + +*/ diff --git a/src/neigh_bond.h b/src/neigh_bond.h index ee752038c3..d55011c315 100644 --- a/src/neigh_bond.h +++ b/src/neigh_bond.h @@ -13,11 +13,13 @@ /* ERROR/WARNING messages: -E: Bond atoms %d %d missing on proc %d at step %ld +E: Bond atoms missing on proc %d at step %ld -The 2nd atom needed to compute a particular bond is missing on this -processor. Typically this is because the pairwise cutoff is set too -short or the bond has blown apart and an atom is too far away. +UNDOCUMENTED + +W: Bond atoms missing at step %ld + +UNDOCUMENTED E: Bond extent > half of periodic box length @@ -25,12 +27,13 @@ This error was detected by the neigh_modify check yes setting. It is an error because the bond atoms are so far apart it is ambiguous how it should be defined. -E: Angle atoms %d %d %d missing on proc %d at step %ld +E: Angle atoms missing on proc %d at step %ld -One or more of 3 atoms needed to compute a particular angle are -missing on this processor. Typically this is because the pairwise -cutoff is set too short or the angle has blown apart and an atom is -too far away. +UNDOCUMENTED + +W: Angle atoms missing at step %ld + +UNDOCUMENTED E: Angle extent > half of periodic box length @@ -38,12 +41,13 @@ This error was detected by the neigh_modify check yes setting. It is an error because the angle atoms are so far apart it is ambiguous how it should be defined. -E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld +E: Dihedral atoms missing on proc %d at step %ld -One or more of 4 atoms needed to compute a particular dihedral are -missing on this processor. Typically this is because the pairwise -cutoff is set too short or the dihedral has blown apart and an atom is -too far away. +UNDOCUMENTED + +W: Dihedral atoms missing at step %ld + +UNDOCUMENTED E: Dihedral/improper extent > half of periodic box length @@ -51,7 +55,35 @@ This error was detected by the neigh_modify check yes setting. It is an error because the dihedral atoms are so far apart it is ambiguous how it should be defined. -E: Improper atoms %d %d %d %d missing on proc %d at step %ld +E: Improper atoms missing on proc %d at step %ld + +UNDOCUMENTED + +W: Improper atoms missing at step %ld + +UNDOCUMENTED + +U: Bond atoms %d %d missing on proc %d at step %ld + +The 2nd atom needed to compute a particular bond is missing on this +processor. Typically this is because the pairwise cutoff is set too +short or the bond has blown apart and an atom is too far away. + +U: Angle atoms %d %d %d missing on proc %d at step %ld + +One or more of 3 atoms needed to compute a particular angle are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the angle has blown apart and an atom is +too far away. + +U: Dihedral atoms %d %d %d %d missing on proc %d at step %ld + +One or more of 4 atoms needed to compute a particular dihedral are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the dihedral has blown apart and an atom is +too far away. + +U: Improper atoms %d %d %d %d missing on proc %d at step %ld One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise diff --git a/src/output.h b/src/output.h index 39a50bdfc2..bf92d31bc8 100644 --- a/src/output.h +++ b/src/output.h @@ -162,4 +162,12 @@ default values. This is because the thermo_modify commmand acts on the currently defined thermo style, and a thermo_style command creates a new style. +E: Both restart files must have '%' or neither + +UNDOCUMENTED + +E: Both restart files must use MPI-IO or neither + +UNDOCUMENTED + */ diff --git a/src/pair_table.h b/src/pair_table.h index 09d81fb037..80e0c52b6f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -120,7 +120,8 @@ pair_coeff command before running a simulation. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/read_data.h b/src/read_data.h index 95c5b54705..6be56a4011 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -115,39 +115,6 @@ E: Must read Atoms before Velocities The Atoms section of a data file must come before a Velocities section. -E: Invalid data file section: Ellipsoids - -Atom style does not allow ellipsoids. - -E: Must read Atoms before Ellipsoids - -The Atoms section of a data file must come before a Ellipsoids -section. - -E: Invalid data file section: Lines - -Atom style does not allow lines. - -E: Must read Atoms before Lines - -The Atoms section of a data file must come before a Lines section. - -E: Invalid data file section: Triangles - -Atom style does not allow triangles. - -E: Must read Atoms before Triangles - -The Atoms section of a data file must come before a Triangles section. - -E: Invalid data file section: Bodies - -Atom style does not allow bodies. - -E: Must read Atoms before Bodies - -The Atoms section of a data file must come before a Bodies section. - E: Invalid data file section: Bonds Atom style does not allow bonds. @@ -181,6 +148,39 @@ E: Must read Atoms before Impropers The Atoms section of a data file must come before an Impropers section. +E: Invalid data file section: Ellipsoids + +Atom style does not allow ellipsoids. + +E: Must read Atoms before Ellipsoids + +The Atoms section of a data file must come before a Ellipsoids +section. + +E: Invalid data file section: Lines + +Atom style does not allow lines. + +E: Must read Atoms before Lines + +The Atoms section of a data file must come before a Lines section. + +E: Invalid data file section: Triangles + +Atom style does not allow triangles. + +E: Must read Atoms before Triangles + +The Atoms section of a data file must come before a Triangles section. + +E: Invalid data file section: Bodies + +Atom style does not allow bodies. + +E: Must read Atoms before Bodies + +The Atoms section of a data file must come before a Bodies section. + E: Must define pair_style before Pair Coeffs Must use a pair_style command before reading a data file that defines @@ -307,6 +307,15 @@ E: No atoms in data file The header of the data file indicated that atoms would be included, but they were not present. +E: Needed molecular topology not in data file + +UNDOCUMENTED + +E: Needed bonus data not in data file + +Some atom styles require bonus data. See the read_data doc page for +details. + E: Unexpected end of data file LAMMPS hit the end of the data file while attempting to read a @@ -364,21 +373,16 @@ E: Impropers defined but no improper types The data file header lists improper but no improper types. +E: No molecule topology allowed with atom style template + +UNDOCUMENTED + E: Did not assign all atoms correctly Atoms read in from a data file were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. -E: Invalid atom ID in Atoms section of data file - -Atom IDs must be positive integers. - -E: Too many lines in one body in data file - boost MAXBODY - -MAXBODY is a setting at the top of the src/read_data.cpp file. -Set it larger and re-compile the code. - E: Bonds assigned incorrectly Bonds read in from the data file were not assigned correctly to atoms. @@ -402,29 +406,34 @@ Impropers read in from the data file were not assigned correctly to atoms. This means there is something invalid about the topology definitions. -E: Molecular data file has too many atoms +E: Too many lines in one body in data file - boost MAXBODY -These kids of data files are currently limited to a number -of atoms that fits in a 32-bit integer. - -E: Needed topology not in data file - -The header of the data file indicated that bonds or angles or -dihedrals or impropers would be included, but they were not present. - -E: Needed bonus data not in data file - -Some atom styles require bonus data. See the read_data doc page for -details. +MAXBODY is a setting at the top of the src/read_data.cpp file. +Set it larger and re-compile the code. E: Cannot open gzipped file -LAMMPS is attempting to open a gzipped version of the specified file -but was unsuccessful. Check that the path and name are correct. +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. + +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +U: Molecular data file has too many atoms + +These kids of data files are currently limited to a number +of atoms that fits in a 32-bit integer. + +U: Needed topology not in data file + +The header of the data file indicated that bonds or angles or +dihedrals or impropers would be included, but they were not present. */ diff --git a/src/read_dump.h b/src/read_dump.h index 3a779da1f9..8da05acfaf 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -129,9 +129,9 @@ E: Read_dump field not found in dump file Self-explanatory. -E: Read_dump x,y,z fields do not have consistent scaling +E: Read_dump xyz fields do not have consistent scaling/wrapping -Self-explanatory. +UNDOCUMENTED E: All read_dump x,y,z fields must be specified for scaled, triclinic coords @@ -143,6 +143,10 @@ E: Too many total atoms See the setting for bigint in the src/lmptype.h file. +E: Read dump of atom property that isn't allocated + +UNDOCUMENTED + E: Duplicate fields in read_dump command Self-explanatory. @@ -152,4 +156,8 @@ E: If read_dump purges it cannot replace or trim These operations are not compatible. See the read_dump doc page for details. +U: Read_dump x,y,z fields do not have consistent scaling + +Self-explanatory. + */ diff --git a/src/read_restart.h b/src/read_restart.h index da279481ef..9652e5ae7f 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -82,10 +82,22 @@ E: Cannot read_restart after simulation box is defined The read_restart command cannot be used after a read_data, read_restart, or create_box command. +E: Read restart MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Reading from MPI-IO filename when MPIIO package is not installed + +UNDOCUMENTED + E: Cannot open restart file %s Self-explanatory. +E: Invalid flag in peratom section of restart file + +UNDOCUMENTED + E: Did not assign all atoms correctly Atoms read in from a data file were not assigned correctly to @@ -101,15 +113,19 @@ E: Found no restart file matching pattern When using a "*" in the restart file name, no matching file was found. -W: Restart file version does not match LAMMPS version +E: Restart file incompatible with current version -This may cause problems when reading the restart file. +UNDOCUMENTED E: Smallint setting in lmptype.h is not compatible Smallint stored in restart file is not consistent with LAMMPS version you are running. +E: Imageint setting in lmptype.h is not compatible + +UNDOCUMENTED + E: Tagint setting in lmptype.h is not compatible Smallint stored in restart file is not consistent with LAMMPS version @@ -163,4 +179,36 @@ E: Invalid flag in force field section of restart file Unrecognized entry in restart file. +E: Restart file is not a multi-proc file + +UNDOCUMENTED + +E: Restart file is a multi-proc file + +UNDOCUMENTED + +E: Restart file is a MPI-IO file + +UNDOCUMENTED + +E: Restart file is not a MPI-IO file + +UNDOCUMENTED + +E: Invalid LAMMPS restart file + +UNDOCUMENTED + +E: Restart file byte ordering is swapped + +UNDOCUMENTED + +E: Restart file byte ordering is not recognized + +UNDOCUMENTED + +U: Restart file version does not match LAMMPS version + +This may cause problems when reading the restart file. + */ diff --git a/src/region_intersect.h b/src/region_intersect.h index 52d3e208de..04ab9b28a4 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -58,4 +58,9 @@ E: Region intersect region ID does not exist Self-explanatory. +E: Region union region ID does not exist + +One or more of the region IDs specified by the region union command +does not exist. + */ diff --git a/src/replicate.h b/src/replicate.h index 79350cdfb3..bdc35601e2 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -66,10 +66,9 @@ The replicate command cannot duplicate that information for new atoms. You should use the replicate command before fixes are applied to the system. -E: Replicated molecular system atom IDs are too big +E: Replicated system atom IDs are too big -See the setting for the allowed atom ID size in the src/lmptype.h -file. +UNDOCUMENTED E: Replicated system is too big @@ -81,4 +80,9 @@ Atoms replicated by the replicate command were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. +U: Replicated molecular system atom IDs are too big + +See the setting for the allowed atom ID size in the src/lmptype.h +file. + */ diff --git a/src/respa.h b/src/respa.h index df2d55a0b0..5bf3d053dd 100644 --- a/src/respa.h +++ b/src/respa.h @@ -121,7 +121,12 @@ W: No fixes defined, atoms won't move If you are not using a fix like nve, nvt, npt then atom velocities and coordinates will not be updated during timestepping. -W: Fix shake with rRESPA computes invalid pressures +E: Pair style does not support rRESPA inner/middle/outer + +You are attempting to use rRESPA options with a pair style that +does not support them. + +U: Fix shake with rRESPA computes invalid pressures This is a known bug in LAMMPS that has not yet been fixed. If you use SHAKE with rRESPA and perform a constant volume simulation (e.g. using @@ -130,9 +135,4 @@ the simulation. If you use SHAKE with rRESPA and perform a constant pressure simulation (e.g. using fix npt) then you will be equilibrating to the wrong volume. -E: Pair style does not support rRESPA inner/middle/outer - -You are attempting to use rRESPA options with a pair style that -does not support them. - */ diff --git a/src/set.h b/src/set.h index 1c31ec5110..2bbe40fe3e 100644 --- a/src/set.h +++ b/src/set.h @@ -82,25 +82,17 @@ E: Cannot set this attribute for this atom style The attribute being set does not exist for the defined atom style. -E: Invalid mass in set command - -Self-explanatory. - -E: Invalid shape in set command - -Self-explanatory. - -E: Invalid length in set command - -Self-explanatory. - E: Invalid dipole length in set command Self-explanatory. -E: Invalid diameter in set command +E: Invalid density in set command -Self-explanatory. +UNDOCUMENTED + +E: Invalid volume in set command + +UNDOCUMENTED E: Cannot set non-zero image flag for non-periodic dimension @@ -110,6 +102,14 @@ E: Cannot set meso_rho for this atom style Self-explanatory. +E: Set command integer vector does not exist + +UNDOCUMENTED + +E: Set command floating point vector does not exist + +UNDOCUMENTED + E: Cannot use set atom with no atom IDs defined Atom IDs are not defined, so they cannot be used to identify an atom. @@ -126,6 +126,22 @@ E: Set region ID does not exist Region ID specified in set command does not exist. +E: Invalid mass in set command + +Self-explanatory. + +E: Invalid diameter in set command + +Self-explanatory. + +E: Invalid shape in set command + +Self-explanatory. + +E: Invalid length in set command + +Self-explanatory. + E: Cannot set quaternion for atom that has none Self-explanatory. @@ -134,6 +150,10 @@ E: Cannot set theta for atom that is not a line Self-explanatory. +E: Cannot set bond topology types for atom style template + +UNDOCUMENTED + E: Bond atom missing in set command The set command cannot find one or more atoms in a particular bond on @@ -158,4 +178,12 @@ The set command cannot find one or more atoms in a particular improper on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. +E: Variable name for set command does not exist + +UNDOCUMENTED + +E: Variable for set command is invalid style + +UNDOCUMENTED + */ diff --git a/src/variable.h b/src/variable.h index b3a57436f8..c6c21ac3f1 100644 --- a/src/variable.h +++ b/src/variable.h @@ -147,7 +147,7 @@ E: File variable could not read value Check the file assigned to the variable. -E: Afile variable could not read values +E: Atomfile variable could not read values UNDOCUMENTED @@ -168,6 +168,10 @@ E: Invalid variable style with next command Variable styles {equal} and {world} cannot be used in a next command. +E: Next command must list all universe and uloop variables + +UNDOCUMENTED + E: Invalid syntax in variable formula Self-explanatory. @@ -250,6 +254,10 @@ E: Atom-style variable in equal-style variable formula Atom-style variables generate one value per atom which is not allowed in an equal-style variable. +E: Atomfile-style variable in equal-style variable formula + +UNDOCUMENTED + E: Mismatched variable in variable formula A variable is referenced incorrectly or an atom-style variable that @@ -361,9 +369,13 @@ E: Variable ID in variable formula does not exist Self-explanatory. -E: Invalid variable in special function next +E: Atomfile variable in equal-style variable formula -Only file-style variables can be used with the next() function. +UNDOCUMENTED + +E: Invalid variable style in special function next + +UNDOCUMENTED E: Indexed per-atom vector in variable formula without atom map @@ -372,6 +384,10 @@ an atom index, which is provided by an atom map. An atom map does not exist (by default) for non-molecular problems. Using the atom_modify map command will force an atom map to be created. +E: Variable uses atom property that isn't allocated + +UNDOCUMENTED + E: Invalid atom vector in variable formula The atom vector is not recognized. @@ -398,4 +414,20 @@ E: Cannot open file variable file %s The specified file cannot be opened. Check that the path and name are correct. +E: Cannot use atomfile-style variable unless atom map exists + +UNDOCUMENTED + +E: Invalid atom ID in variable file + +UNDOCUMENTED + +U: Afile variable could not read values + +UNDOCUMENTED + +U: Invalid variable in special function next + +Only file-style variables can be used with the next() function. + */ diff --git a/src/velocity.h b/src/velocity.h index d5e175bbc9..3b01e50e53 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -113,14 +113,17 @@ E: Velocity ramp in z for a 2d problem Self-explanatory. +E: Velocity rigid used with non-rigid fix-ID + +UNDOCUMENTED + E: Attempting to rescale a 0.0 temperature Cannot rescale a temperature that is already 0.0. -E: Cannot zero momentum of 0 atoms +E: Cannot zero momentum of no atoms -The collection of atoms for which momentum is being computed has no -atoms. +UNDOCUMENTED E: Could not find velocity temperature ID @@ -132,6 +135,15 @@ E: Velocity temperature ID does not compute temperature The compute ID given to the velocity command must compute temperature. +E: Fix ID for velocity does not exist + +UNDOCUMENTED + +U: Cannot zero momentum of 0 atoms + +The collection of atoms for which momentum is being computed has no +atoms. + U: Use of velocity with undefined lattice If units = lattice (the default) for the velocity set or velocity ramp diff --git a/src/write_data.h b/src/write_data.h index d9a5150897..afdf270ab3 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -63,7 +63,9 @@ UNDOCUMENTED E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. E: Atom count is inconsistent, cannot write data file diff --git a/src/write_dump.h b/src/write_dump.h index f2a02fadfe..be5c9f6933 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -43,13 +43,83 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Must have atom IDs for group2ndx command +E: Too many total bits for bitmapped lookup table -There are no atom IDs defined in the system, but they are required -to identify atoms in a gromacs style index file. +Table size specified via pair_modify command is too large. Note that +a value of N generates a 2^N size table. -E: Cannot open index file for writing +E: Cannot have both pair_modify shift and tail set to yes -Self-explanatory. Check your filename, permissions, and disk space or quota. +These 2 options are contradictory. + +E: Cannot use pair tail corrections with 2d simulations + +The correction factors are only currently defined for 3d systems. + +W: Using pair tail corrections with nonperiodic system + +This is probably a bogus thing to do, since tail corrections are +computed by integrating the density of a periodic system out to +infinity. + +W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style requres a KSpace style + +UNDOCUMENTED + +E: Pair style does not support pair_write + +The pair style does not have a single() function, so it can +not be invoked by pair write. + +E: Invalid atom types in pair_write command + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid style in pair_write command + +Self-explanatory. Check the input script. + +E: Invalid cutoffs in pair_write command + +Inner cutoff must be larger than 0.0 and less than outer cutoff. + +E: Cannot open pair_write file + +The specified output file for pair energies and forces cannot be +opened. Check that the path and name are correct. + +E: Bitmapped lookup tables require int/float be same size + +Cannot use pair tables on this machine, because of word sizes. Use +the pair_modify command with table 0 instead. + +W: Table inner cutoff >= outer cutoff + +You specified an inner cutoff for a Coulombic table that is longer +than the global cutoff. Probably not what you wanted. + +E: Too many exponent bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too many mantissa bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too few bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. */ diff --git a/src/write_restart.h b/src/write_restart.h index be8b3aad94..ff5ed6b245 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -85,6 +85,22 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Restart file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Writing to MPI-IO filename when MPIIO package is not installed + +UNDOCUMENTED + +E: Cannot use write_restart fileper without % in restart file name + +UNDOCUMENTED + +E: Cannot use write_restart nfile without % in restart file name + +UNDOCUMENTED + E: Atom count is inconsistent, cannot write restart file Sum of atoms across processors does not equal initial total count.