From 895c6be18228614529230b5fbfb5f7f92e373f01 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 31 Dec 2019 19:32:28 -0500 Subject: [PATCH 001/187] bond/react: tiny epoxy example --- .../tiny_epoxy/in.tiny_epoxy.stabilized | 49 + .../log.20Nov19.tiny_epoxy.stabilized.g++.1 | 172 ++ .../log.20Nov19.tiny_epoxy.stabilized.g++.4 | 172 ++ .../misc/bond_react/tiny_epoxy/rxn1_stp1.map | 47 + .../tiny_epoxy/rxn1_stp1_post.data_template | 315 ++++ .../tiny_epoxy/rxn1_stp1_pre.data_template | 301 ++++ .../misc/bond_react/tiny_epoxy/rxn1_stp2.map | 47 + .../tiny_epoxy/rxn1_stp2_post.data_template | 307 ++++ .../misc/bond_react/tiny_epoxy/rxn2_stp1.map | 59 + .../tiny_epoxy/rxn2_stp1_post.data_template | 424 +++++ .../tiny_epoxy/rxn2_stp1_pre.data_template | 407 +++++ .../misc/bond_react/tiny_epoxy/rxn2_stp2.map | 59 + .../tiny_epoxy/rxn2_stp2_post.data_template | 413 +++++ .../bond_react/tiny_epoxy/tiny_epoxy.data | 1582 +++++++++++++++++ 14 files changed, 4354 insertions(+) create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_pre.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2.map create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2_post.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1.map create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_post.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_pre.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2.map create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template create mode 100644 examples/USER/misc/bond_react/tiny_epoxy/tiny_epoxy.data diff --git a/examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized new file mode 100644 index 0000000000..0e6e97cd46 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized @@ -0,0 +1,49 @@ +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_epoxy.data + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.data_template +molecule mol2 rxn1_stp1_post.data_template +molecule mol3 rxn1_stp2_post.data_template +molecule mol4 rxn2_stp1_pre.data_template +molecule mol5 rxn2_stp1_post.data_template +molecule mol6 rxn2_stp2_post.data_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix rxns all bond/react stabilization yes statted_grp .03 & + react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & + react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map & + react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map & + react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + +run 2000 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 b/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 new file mode 100644 index 0000000000..6ca0361513 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (20 Nov 2019) + +WARNING-WARNING-WARNING-WARNING-WARNING +This LAMMPS executable was compiled using C++98 compatibility. +Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 +GNU C++ 4.8.5 +WARNING-WARNING-WARNING-WARNING-WARNING + +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000286808 secs + read_data CPU = 0.00724107 secs +Read molecule mol1: + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 31 impropers with max type 5 +Read molecule mol2: + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 34 impropers with max type 5 +Read molecule mol3: + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 31 impropers with max type 5 +Read molecule mol4: + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 43 impropers with max type 5 +Read molecule mol5: + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 46 impropers with max type 5 +Read molecule mol6: + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 43 impropers with max type 22 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 17.28 | 17.28 | 17.28 Mbytes +Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 391.52956 1 0 0 0 + 100 475.26826 1 1 0 0 + 150 605.26215 1 1 1 0 + 200 545.7485 1 1 1 0 + 250 461.64929 1 1 1 1 + 300 452.10611 1 1 1 1 + 350 379.61671 1 1 1 1 + 400 331.22444 1 1 1 1 + 450 275.63969 1 1 1 1 + 500 316.63407 1 1 1 1 + 550 261.39841 1 1 1 1 + 600 313.70928 1 1 1 1 + 650 294.24011 1 1 1 1 + 700 285.81736 1 1 1 1 + 750 340.37496 1 1 1 1 + 800 333.2496 1 1 1 1 + 850 307.40826 1 1 1 1 + 900 304.68718 1 1 1 1 + 950 328.0289 1 1 1 1 + 1000 290.22808 1 1 1 1 + 1050 272.78518 1 1 1 1 + 1100 291.30546 1 1 1 1 + 1150 320.33992 1 1 1 1 + 1200 330.57057 1 1 1 1 + 1250 300.51008 1 1 1 1 + 1300 293.6209 1 1 1 1 + 1350 324.36604 1 1 1 1 + 1400 331.15408 1 1 1 1 + 1450 302.23396 1 1 1 1 + 1500 297.55562 1 1 1 1 + 1550 277.3187 1 1 1 1 + 1600 289.66052 1 1 1 1 + 1650 281.85404 1 1 1 1 + 1700 293.4999 1 1 1 1 + 1750 306.21866 1 1 1 1 + 1800 283.22696 1 1 1 1 + 1850 295.10473 1 1 1 1 + 1900 317.3843 1 1 1 1 + 1950 305.14825 1 1 1 1 + 2000 289.00911 1 1 1 1 +Loop time of 1.87066 on 1 procs for 2000 steps with 118 atoms + +Performance: 92.374 ns/day, 0.260 hours/ns, 1069.141 timesteps/s +98.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 6.86 +Bond | 0.77458 | 0.77458 | 0.77458 | 0.0 | 41.41 +Neigh | 0.45068 | 0.45068 | 0.45068 | 0.0 | 24.09 +Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 1.59 +Output | 0.31635 | 0.31635 | 0.31635 | 0.0 | 16.91 +Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 8.90 +Other | | 0.004368 | | | 0.23 + +Nlocal: 118 ave 118 max 118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 332 ave 332 max 332 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4338 ave 4338 max 4338 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4338 +Ave neighs/atom = 36.7627 +Ave special neighs/atom = 10.5763 +Neighbor list builds = 2000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 b/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 new file mode 100644 index 0000000000..4673ba3980 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 @@ -0,0 +1,172 @@ +LAMMPS (20 Nov 2019) + +WARNING-WARNING-WARNING-WARNING-WARNING +This LAMMPS executable was compiled using C++98 compatibility. +Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 +GNU C++ 4.8.5 +WARNING-WARNING-WARNING-WARNING-WARNING + +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000239905 secs + read_data CPU = 0.0080783 secs +Read molecule mol1: + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 31 impropers with max type 5 +Read molecule mol2: + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 34 impropers with max type 5 +Read molecule mol3: + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 31 impropers with max type 5 +Read molecule mol4: + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 43 impropers with max type 5 +Read molecule mol5: + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 46 impropers with max type 5 +Read molecule mol6: + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 43 impropers with max type 22 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes +Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 391.52956 1 0 0 0 + 100 475.26826 1 1 0 0 + 150 605.26215 1 1 1 0 + 200 545.7485 1 1 1 0 + 250 461.64929 1 1 1 1 + 300 452.10611 1 1 1 1 + 350 379.61671 1 1 1 1 + 400 331.22444 1 1 1 1 + 450 275.63969 1 1 1 1 + 500 316.63407 1 1 1 1 + 550 261.39841 1 1 1 1 + 600 313.70928 1 1 1 1 + 650 294.24011 1 1 1 1 + 700 285.81736 1 1 1 1 + 750 340.37496 1 1 1 1 + 800 333.2496 1 1 1 1 + 850 307.40826 1 1 1 1 + 900 304.68718 1 1 1 1 + 950 328.0289 1 1 1 1 + 1000 290.22808 1 1 1 1 + 1050 272.78518 1 1 1 1 + 1100 291.30546 1 1 1 1 + 1150 320.33992 1 1 1 1 + 1200 330.57057 1 1 1 1 + 1250 300.51008 1 1 1 1 + 1300 293.6209 1 1 1 1 + 1350 324.36604 1 1 1 1 + 1400 331.15408 1 1 1 1 + 1450 302.23396 1 1 1 1 + 1500 297.55562 1 1 1 1 + 1550 277.3187 1 1 1 1 + 1600 289.66052 1 1 1 1 + 1650 281.85404 1 1 1 1 + 1700 293.4999 1 1 1 1 + 1750 306.21866 1 1 1 1 + 1800 283.22695 1 1 1 1 + 1850 295.10472 1 1 1 1 + 1900 317.38431 1 1 1 1 + 1950 305.14824 1 1 1 1 + 2000 289.00909 1 1 1 1 +Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms + +Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44 +Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44 +Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67 +Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42 +Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05 +Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65 +Other | | 0.002287 | | | 0.33 + +Nlocal: 29.5 ave 41 max 18 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 306 ave 349 max 269 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 1084.5 ave 2154 max 397 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 4338 +Ave neighs/atom = 36.7627 +Ave special neighs/atom = 10.5763 +Neighbor list builds = 2000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map b/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map new file mode 100644 index 0000000000..fb8720be63 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map @@ -0,0 +1,47 @@ +this is a map file + +1 edgeIDs +31 equivalences + +BondingIDs + +15 +1 + +EdgeIDs + +5 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template b/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template new file mode 100644 index 0000000000..e510883432 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template @@ -0,0 +1,315 @@ +rxn1_stp1_post + +31 atoms +30 bonds +55 angles +75 dihedrals +34 impropers + +Types + +1 1 +2 6 +3 1 +4 7 +5 4 +6 7 +7 8 +8 8 +9 8 +10 8 +11 8 +12 9 +13 1 +14 1 +15 9 +16 9 +17 1 +18 1 +19 10 +20 8 +21 8 +22 8 +23 8 +24 10 +25 10 +26 10 +27 10 +28 8 +29 8 +30 8 +31 8 + +Charges + +1 0.000000 +2 0.000000 +3 0.000000 +4 0.100000 +5 0.000000 +6 0.000000 +7 0.000000 +8 0.000000 +9 0.000000 +10 0.000000 +11 0.000000 +12 0.000000 +13 0.000000 +14 0.000000 +15 -0.025000 +16 -0.025000 +17 0.000000 +18 0.000000 +19 0.000000 +20 0.000000 +21 0.000000 +22 0.000000 +23 0.000000 +24 0.000000 +25 0.000000 +26 0.000000 +27 0.000000 +28 0.000000 +29 0.000000 +30 0.000000 +31 0.000000 + +Coords + +1 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0000000000..f90915a54f --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2.map @@ -0,0 +1,59 @@ +this is a map file + +2 edgeIDs +42 equivalences + +BondingIDs + +35 +24 + +EdgeIDs + +5 +36 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template b/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template new file mode 100644 index 0000000000..2b37ecff03 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template @@ -0,0 +1,413 @@ +rxn2_stp2_post + +42 atoms +41 bonds +73 angles +102 dihedrals +43 impropers + +Types + +1 1 +2 2 +3 1 +4 7 +5 4 +6 7 +7 8 +8 8 +9 8 +10 8 +11 8 +12 9 +13 1 +14 1 +15 9 +16 9 +17 1 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18 30 12 +29 1 17 18 31 12 +30 1 30 18 31 12 +31 1 17 18 30 31 +32 1 39 32 15 33 +33 1 39 32 38 15 +34 1 38 32 15 33 +35 1 39 32 38 33 +36 1 32 33 34 35 +37 1 32 33 35 40 +38 1 32 33 34 40 +39 1 34 33 35 40 +40 1 37 34 41 33 +41 1 37 34 42 33 +42 1 41 34 42 33 +43 1 37 34 41 42 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/tiny_epoxy.data b/examples/USER/misc/bond_react/tiny_epoxy/tiny_epoxy.data new file mode 100644 index 0000000000..d98006b107 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_epoxy/tiny_epoxy.data @@ -0,0 +1,1582 @@ +# two molecules DGEBA (diepoxy) and one DETA (linker) + +118 atoms +123 bonds +221 angles +302 dihedrals +115 impropers +11 atom types +19 bond types +50 angle types +66 dihedral types +22 improper types +10 30 xlo xhi +-10 20 ylo yhi +-15 10 zlo zhi + +Masses + +1 12.011150 # c2 +2 12.011150 # c3m +3 15.999400 # o3e +4 12.011150 # cp +5 12.011150 # c +6 12.011150 # c3 +7 15.999400 # oc +8 1.007970 # hc +9 14.006700 # na +10 1.007970 # hn +11 1.007970 # ho + +Pair Coeffs # lj/class2/coul/long + +1 0.0540000000 4.0100000000 # c2 +2 0.0540000000 4.0100000000 # c3m +3 0.2400000000 3.5350000000 # o3e +4 0.0640000000 4.0100000000 # cp +5 0.0540000000 4.0100000000 # c +6 0.0540000000 4.0100000000 # c3 +7 0.2400000000 3.5350000000 # oc +8 0.0200000000 2.7000000000 # hc +9 0.0650000000 4.0700000000 # na +10 0.0130000000 1.0980000000 # hn +11 0.0130000000 1.0980000000 # ho + +Bond Coeffs # class2 + +1 1.1010 345.0000 -691.8900 844.6000 # c2-hc +2 1.5300 299.6700 -501.7700 679.8100 # c2-c3m +3 1.4200 400.3954 -835.1951 1313.0142 # c2-oc +4 1.4200 400.3954 -835.1951 1313.0142 # c3m-o3e +5 1.5300 299.6700 -501.7700 679.8100 # c3m-c3m +6 1.1010 345.0000 -691.8900 844.6000 # c3m-hc +7 1.4170 470.8361 -627.6179 1327.6345 # cp-cp +8 1.3768 428.8798 -738.2351 1114.9655 # cp-oc +9 1.0982 372.8251 -803.4526 894.3173 # cp-hc +10 1.5010 321.9021 -521.8208 572.1628 # cp-c +11 1.5300 299.6700 -501.7700 679.8100 # c-c3 +12 1.1010 345.0000 -691.8900 844.6000 # c3-hc +13 1.4570 365.8052 -699.6368 998.4842 # c2-na +14 1.0060 466.7400 -1073.6018 1251.1056 # na-hn +15 1.5300 299.6700 -501.7700 679.8100 # c2-c2 +16 1.5300 299.6700 -501.7700 679.8100 # c2-c3 +17 1.4200 400.3954 -835.1951 1313.0142 # c3-oc +18 0.9650 532.5062 -1282.9050 2004.7658 # oc-ho +19 1.4200 400.3954 -835.1951 1313.0142 # c3m-oc + +Angle Coeffs # class2 + +1 110.7700 41.4530 -10.6040 5.1290 # c3m-c2-hc +2 107.6600 39.6410 -12.9210 -2.4318 # hc-c2-hc +3 108.7280 58.5446 -10.8088 -12.4006 # oc-c2-hc +4 111.2700 54.5381 -8.3642 -13.0838 # c3m-c2-oc +5 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-o3e +6 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c3m +7 110.7700 41.4530 -10.6040 5.1290 # c2-c3m-hc +8 111.2700 54.5381 -8.3642 -13.0838 # c3m-c3m-o3e +9 108.7280 58.5446 -10.8088 -12.4006 # o3e-c3m-hc +10 110.7700 41.4530 -10.6040 5.1290 # c3m-c3m-hc +11 107.6600 39.6410 -12.9210 -2.4318 # hc-c3m-hc +12 104.5000 35.7454 -10.0067 -6.2729 # c3m-o3e-c3m +13 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp +14 123.4200 73.6781 -21.6787 0.0000 # cp-cp-oc +15 117.9400 35.1558 -12.4682 0.0000 # cp-cp-hc +16 120.0500 44.7148 -22.7352 0.0000 # cp-cp-c +17 108.4000 43.9594 -8.3924 -9.3379 # cp-c-c3 +18 111.0000 44.3234 -9.4454 0.0000 # cp-c-cp +19 112.6700 39.5160 -7.4430 -9.5583 # c3-c-c3 +20 110.7700 41.4530 -10.6040 5.1290 # c-c3-hc +21 107.6600 39.6410 -12.9210 -2.4318 # hc-c3-hc +22 102.9695 38.9739 -6.2595 -8.1710 # c2-oc-cp +23 112.4436 47.2337 -10.6612 -10.2062 # c2-na-c2 +24 110.9538 50.8652 -4.4522 -10.0298 # c2-na-hn +25 111.9100 60.7147 -13.3366 -13.0785 # c2-c2-na +26 110.6204 51.3137 -6.7198 -2.6003 # hc-c2-na +27 110.7700 41.4530 -10.6040 5.1290 # c2-c2-hc +28 107.0671 45.2520 -7.5558 -9.5120 # hn-na-hn +29 112.6700 39.5160 -7.4430 -9.5583 # c3m-c3m-c2 +30 110.7700 41.4530 -10.6040 5.1290 # c3-c2-hc +31 111.9100 60.7147 -13.3366 -13.0785 # c3-c2-na +32 112.6700 39.5160 -7.4430 -9.5583 # c2-c3-c2 +33 110.7700 41.4530 -10.6040 5.1290 # c2-c3-hc +34 111.2700 54.5381 -8.3642 -13.0838 # c2-c3-oc +35 108.7280 58.5446 -10.8088 -12.4006 # oc-c3-hc +36 111.2700 54.5381 -8.3642 -13.0838 # c3-c2-oc +37 105.8000 52.7061 -12.1090 -9.8681 # c3-oc-ho +38 108.7280 58.5446 -10.8088 -12.4006 # hc-c3m-o3e +39 110.7700 41.4530 -10.6040 5.1290 # hc-c3m-c3m +40 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3m +41 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3m +42 111.9100 60.7147 -13.3366 -13.0785 # c3m-c2-na +43 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c2 +44 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-oc +45 108.7280 58.5446 -10.8088 -12.4006 # oc-c3m-hc +46 105.8000 52.7061 -12.1090 -9.8681 # c3m-oc-ho +47 111.9100 60.7147 -13.3366 -13.0785 # na-c2-c3 +48 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3 +49 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3 +50 105.8000 52.7061 -12.1090 -9.8681 # ho-oc-c3 + +Dihedral Coeffs # class2 + +1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-o3e +2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c3m +3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3m-hc +4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-o3e +5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c3m +6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3m-hc +7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000# hc-c2-oc-cp +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3m-c2-oc-cp +9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000# c2-c3m-o3e-c3m +10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000# hc-c3m-o3e-c3m +11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c2-c3m-c3m-o3e +12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c2-c3m-c3m-hc +13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c3m-hc +14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c3m-hc +15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp +16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# cp-cp-cp-hc +17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000# cp-cp-cp-oc +18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000# oc-cp-cp-hc +19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000# cp-cp-oc-c2 +20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# hc-cp-cp-hc +21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000# cp-cp-cp-c +22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000# c-cp-cp-hc +23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-c3 +24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-cp +25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# cp-c-c3-hc +26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3-c-c3-hc +27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c2-c2-na-c2 +28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000# hc-c2-na-c2 +29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c2-c2-na-hn +30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000# hc-c2-na-hn +31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000# na-c2-c2-na +32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# hc-c2-c2-na +33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c2-hc +34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c3m-c3m-c2-oc +35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3m-c3m-c2-hc +36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# o3e-c3m-c2-oc +37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c2-hc +38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c2-oc +39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c2-hc +40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3-c2 +41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3-hc +42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3-oc +43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3-c2 +44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3-hc +45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3-oc +46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3-c2-na-c2 +47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c3-c2-na-hn +48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3-c2 +49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3-hc +50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3-oc +51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3-c2-oc-cp +52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3-oc-ho +53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3-oc-ho +54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c3m-o3e +55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c2 +56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-oc +57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3m-c2 +58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3m-hc +59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3m-oc +60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3m-c2-na-c2 +61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c2 +62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-oc +63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3m-oc-ho +64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3m-oc-ho +65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# ho-oc-c3-c2 +66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# ho-oc-c3-hc + +Improper Coeffs # class2 + +1 13.0421 0.0000 # cp-cp-cp-oc +2 4.8912 0.0000 # cp-cp-cp-hc +3 7.8153 0.0000 # cp-cp-cp-c +4 0.0000 0.0000 # c2-na-c2-hn +5 0.0000 0.0000 # c2-na-hn-hn +6 0.0000 0.0000 +7 0.0000 0.0000 +8 0.0000 0.0000 +9 0.0000 0.0000 +10 0.0000 0.0000 +11 0.0000 0.0000 +12 0.0000 0.0000 +13 0.0000 0.0000 +14 0.0000 0.0000 +15 0.0000 0.0000 +16 0.0000 0.0000 +17 0.0000 0.0000 +18 0.0000 0.0000 +19 0.0000 0.0000 +20 0.0000 0.0000 +21 0.0000 0.0000 +22 0.0000 0.0000 # c2-na-c2-c2 + +BondBond Coeffs + +1 3.3872 1.5300 1.1010 +2 5.3316 1.1010 1.1010 +3 23.1979 1.4200 1.1010 +4 11.4318 1.5300 1.4200 +5 11.4318 1.5300 1.4200 +6 0.0000 1.5300 1.5300 +7 3.3872 1.5300 1.1010 +8 11.4318 1.5300 1.4200 +9 23.1979 1.4200 1.1010 +10 3.3872 1.5300 1.1010 +11 5.3316 1.1010 1.1010 +12 -7.1131 1.4200 1.4200 +13 68.2856 1.4170 1.4170 +14 48.4754 1.4170 1.3768 +15 1.0795 1.4170 1.0982 +16 12.0676 1.4170 1.5010 +17 0.0000 1.5010 1.5300 +18 0.0000 1.5010 1.5010 +19 0.0000 1.5300 1.5300 +20 3.3872 1.5300 1.1010 +21 5.3316 1.1010 1.1010 +22 0.0000 1.4200 1.3768 +23 -2.1113 1.4570 1.4570 +24 -6.4168 1.4570 1.0060 +25 4.6217 1.5300 1.4570 +26 12.4260 1.1010 1.4570 +27 3.3872 1.5300 1.1010 +28 -1.8749 1.0060 1.0060 +29 0.0000 1.5300 1.5300 +30 3.3872 1.5300 1.1010 +31 4.6217 1.5300 1.4570 +32 0.0000 1.5300 1.5300 +33 3.3872 1.5300 1.1010 +34 11.4318 1.5300 1.4200 +35 23.1979 1.4200 1.1010 +36 11.4318 1.5300 1.4200 +37 -9.6879 1.4200 0.9650 +38 23.1979 1.1010 1.4200 +39 3.3872 1.1010 1.5300 +40 11.4318 1.4200 1.5300 +41 3.3872 1.1010 1.5300 +42 4.6217 1.5300 1.4570 +43 0.0000 1.5300 1.5300 +44 11.4318 1.5300 1.4200 +45 23.1979 1.4200 1.1010 +46 -9.6879 1.4200 0.9650 +47 4.6217 1.4570 1.5300 +48 3.3872 1.1010 1.5300 +49 11.4318 1.4200 1.5300 +50 -9.6879 0.9650 1.4200 + +BondAngle Coeffs + +1 20.7540 11.4210 1.5300 1.1010 +2 18.1030 18.1030 1.1010 1.1010 +3 55.3270 4.6189 1.4200 1.1010 +4 2.6868 20.4033 1.5300 1.4200 +5 2.6868 20.4033 1.5300 1.4200 +6 8.0160 8.0160 1.5300 1.5300 +7 20.7540 11.4210 1.5300 1.1010 +8 2.6868 20.4033 1.5300 1.4200 +9 55.3270 4.6189 1.4200 1.1010 +10 20.7540 11.4210 1.5300 1.1010 +11 18.1030 18.1030 1.1010 1.1010 +12 -2.8112 -2.8112 1.4200 1.4200 +13 28.8708 28.8708 1.4170 1.4170 +14 58.4790 107.6806 1.4170 1.3768 +15 20.0033 24.2183 1.4170 1.0982 +16 31.0771 47.0579 1.4170 1.5010 +17 0.0000 0.0000 1.5010 1.5300 +18 0.0000 0.0000 1.5010 1.5010 +19 8.0160 8.0160 1.5300 1.5300 +20 20.7540 11.4210 1.5300 1.1010 +21 18.1030 18.1030 1.1010 1.1010 +22 0.0000 0.0000 1.4200 1.3768 +23 -7.2229 -7.2229 1.4570 1.4570 +24 31.8096 20.5799 1.4570 1.0060 +25 6.0876 16.5702 1.5300 1.4570 +26 13.4582 42.4332 1.1010 1.4570 +27 20.7540 11.4210 1.5300 1.1010 +28 28.0322 28.0322 1.0060 1.0060 +29 8.0160 8.0160 1.5300 1.5300 +30 20.7540 11.4210 1.5300 1.1010 +31 6.0876 16.5702 1.5300 1.4570 +32 8.0160 8.0160 1.5300 1.5300 +33 20.7540 11.4210 1.5300 1.1010 +34 2.6868 20.4033 1.5300 1.4200 +35 55.3270 4.6189 1.4200 1.1010 +36 2.6868 20.4033 1.5300 1.4200 +37 28.5800 18.9277 1.4200 0.9650 +38 4.6189 55.3270 1.1010 1.4200 +39 11.4210 20.7540 1.1010 1.5300 +40 20.4033 2.6868 1.4200 1.5300 +41 11.4210 20.7540 1.1010 1.5300 +42 6.0876 16.5702 1.5300 1.4570 +43 8.0160 8.0160 1.5300 1.5300 +44 2.6868 20.4033 1.5300 1.4200 +45 55.3270 4.6189 1.4200 1.1010 +46 28.5800 18.9277 1.4200 0.9650 +47 16.5702 6.0876 1.4570 1.5300 +48 11.4210 20.7540 1.1010 1.5300 +49 20.4033 2.6868 1.4200 1.5300 +50 18.9277 28.5800 0.9650 1.4200 + +AngleAngle Coeffs + +1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 +2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 +3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 +4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 +5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 +6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 +10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 +12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 +16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 +17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 +19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 +20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 +21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 + +AngleAngleTorsion Coeffs + +1 -20.2006 110.7700 111.2700 +2 -16.1640 110.7700 112.6700 +3 -12.5640 110.7700 110.7700 +4 -14.0484 111.2700 111.2700 +5 -29.0420 111.2700 112.6700 +6 -20.2006 111.2700 110.7700 +7 0.0000 108.7280 102.9695 +8 0.0000 111.2700 102.9695 +9 -19.0059 111.2700 104.5000 +10 -16.4438 108.7280 104.5000 +11 -29.0420 112.6700 111.2700 +12 -16.1640 112.6700 110.7700 +13 -20.2006 111.2700 110.7700 +14 -12.5640 110.7700 110.7700 +15 0.0000 118.9000 118.9000 +16 -4.8141 118.9000 117.9400 +17 -21.0247 118.9000 123.4200 +18 4.2296 123.4200 117.9400 +19 0.0000 123.4200 102.9695 +20 0.3598 117.9400 117.9400 +21 -14.4097 118.9000 120.0500 +22 4.4444 120.0500 117.9400 +23 0.0000 120.0500 108.4000 +24 0.0000 120.0500 111.0000 +25 0.0000 108.4000 110.7700 +26 -16.1640 112.6700 110.7700 +27 -24.3818 111.9100 112.4436 +28 -12.5567 110.6204 112.4436 +29 -7.5499 111.9100 110.9538 +30 -10.4258 110.6204 110.9538 +31 -11.2307 111.9100 111.9100 +32 -15.7572 110.7700 111.9100 +33 -12.5640 110.7700 110.7700 +34 -29.0420 112.6700 111.2700 +35 -16.1640 112.6700 110.7700 +36 -14.0484 111.2700 111.2700 +37 -20.2006 111.2700 110.7700 +38 -20.2006 110.7700 111.2700 +39 -12.5640 110.7700 110.7700 +40 -16.1640 110.7700 112.6700 +41 -12.5640 110.7700 110.7700 +42 -20.2006 110.7700 111.2700 +43 -27.3953 111.9100 112.6700 +44 -15.7572 111.9100 110.7700 +45 0.0000 111.9100 111.2700 +46 -24.3818 111.9100 112.4436 +47 -7.5499 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21 105 104 115 116 +112 19 104 105 117 99 +113 19 104 105 118 99 +114 20 117 105 118 99 +115 21 104 105 117 118 From 293e5c3242430e441adb350bb58971512d0691ac Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 31 Dec 2019 19:35:42 -0500 Subject: [PATCH 002/187] bond/react: tiny polystyrene example --- .../bond_react/tiny_polystyrene/2styrene_map | 44 + .../2styrene_reacted.data_template | 312 ++ .../2styrene_unreacted.data_template | 284 ++ .../tiny_polystyrene/chain_chain_map | 67 + .../chain_chain_reacted.data_template | 497 ++++ .../chain_chain_unreacted.data_template | 467 +++ .../tiny_polystyrene/chain_plus_styrene_map | 62 + .../chain_plus_styrene_reacted.data_template | 451 +++ ...chain_plus_styrene_unreacted.data_template | 422 +++ .../in.tiny_polystyrene.stabilized | 56 + ....20Nov19.tiny_polystyrene.stabilized.g++.1 | 245 ++ ....20Nov19.tiny_polystyrene.stabilized.g++.4 | 255 ++ .../tiny_polystyrene/tiny_polystyrene.data | 2643 +++++++++++++++++ 13 files changed, 5805 insertions(+) create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/2styrene_reacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/2styrene_unreacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_map create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_reacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_unreacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_reacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 create mode 100644 examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map b/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map new file mode 100644 index 0000000000..be2a789671 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map @@ -0,0 +1,44 @@ +this is a map file + +0 edgeIDs +32 equivalences + +BondingIDs + +4 +30 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_reacted.data_template 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a/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map b/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map new file mode 100644 index 0000000000..56808b0962 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map @@ -0,0 +1,62 @@ +this is a map file + +1 edgeIDs +46 equivalences + +EdgeIDs + +30 + +BondingIDs + +14 +34 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_reacted.data_template b/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_reacted.data_template new file mode 100644 index 0000000000..352d88737d --- /dev/null +++ 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29 20 30 44 +26 1 45 44 34 20 +27 1 46 44 34 20 +28 1 45 44 46 20 +29 1 45 44 46 34 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized new file mode 100644 index 0000000000..a711f3eaa9 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -0,0 +1,56 @@ +# 20 styrene molecules +# three reactions defined + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data tiny_polystyrene.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +molecule mol1 2styrene_unreacted.data_template +molecule mol2 2styrene_reacted.data_template +molecule mol3 chain_plus_styrene_unreacted.data_template +molecule mol4 chain_plus_styrene_reacted.data_template +molecule mol5 chain_chain_unreacted.data_template +molecule mol6 chain_chain_reacted.data_template + +thermo 100 + +# dump 1 all xyz 5 test_vis.xyz + +fix rxn1 all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 & + react rxn2 all 1 0 3.0 mol3 mol4 chain_plus_styrene_map stabilize_steps 100 & + react rxn3 all 1 0 5.0 mol5 mol6 chain_chain_map stabilize_steps 100 + +fix 1 statted_grp_REACT nvt temp $T $T 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 + +thermo_style custom step temp press density f_rxn1[1] f_rxn1[2] f_rxn1[3] + +run 10000 + +# write_restart restart_longrun nofix +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 b/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 new file mode 100644 index 0000000000..274c72ece9 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 @@ -0,0 +1,245 @@ +LAMMPS (20 Nov 2019) + +WARNING-WARNING-WARNING-WARNING-WARNING +This LAMMPS executable was compiled using C++98 compatibility. +Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 +GNU C++ 4.8.5 +WARNING-WARNING-WARNING-WARNING-WARNING + +Reading data file ... + orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 320 atoms + reading velocities ... + 320 velocities + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 22 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 320 bonds + reading angles ... + 480 angles + reading dihedrals ... + 640 dihedrals + reading impropers ... + 160 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.000929056 secs + read_data CPU = 0.00930568 secs +Read molecule mol1: + 32 atoms with max type 4 + 32 bonds with max type 6 + 48 angles with max type 8 + 64 dihedrals with max type 9 + 16 impropers with max type 4 +Read molecule mol2: + 32 atoms with max type 6 + 33 bonds with max type 10 + 54 angles with max type 16 + 79 dihedrals with max type 19 + 22 impropers with max type 7 +Read molecule mol3: + 46 atoms with max type 6 + 47 bonds with max type 10 + 75 angles with max type 16 + 105 dihedrals with max type 19 + 29 impropers with max type 7 +Read molecule mol4: + 46 atoms with max type 6 + 48 bonds with max type 13 + 81 angles with max type 22 + 121 dihedrals with max type 36 + 35 impropers with max type 9 +Read molecule mol5: + 50 atoms with max type 6 + 51 bonds with max type 10 + 84 angles with max type 16 + 118 dihedrals with max type 19 + 36 impropers with max type 7 +Read molecule mol6: + 50 atoms with max type 6 + 52 bonds with max type 10 + 90 angles with max type 16 + 135 dihedrals with max type 19 + 42 impropers with max type 5 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304) + using 12-bit tables for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.255611 + grid = 6 6 6 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00974692 + estimated relative force accuracy = 2.93525e-05 + using double precision FFTs + 3d grid and FFT values/proc = 1331 216 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 31.14 | 31.14 | 31.14 Mbytes +Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] + 0 320.13638 -376.0844 0.76796752 0 0 0 + 100 520.00782 3952.7008 0.76796752 8 0 0 + 200 499.9174 2360.8219 0.76796752 8 3 1 + 300 583.93895 2453.7374 0.76796752 8 3 2 + 400 560.65536 -2243.3464 0.76796752 8 3 3 + 500 556.27995 3598.7044 0.76796752 8 3 3 + 600 570.8397 -3340.1826 0.76796752 8 4 4 + 700 456.89894 -1087.8081 0.76796752 8 4 4 + 800 572.91817 -776.19188 0.76796752 8 4 4 + 900 530.13621 -246734.46 0.76796752 8 4 5 + 1000 542.34698 1044.0793 0.76796752 8 4 5 + 1100 562.86339 1207.1715 0.76796752 8 4 5 + 1200 520.1559 2725.6523 0.76796752 8 4 5 + 1300 534.01667 951.0972 0.76796752 8 4 5 + 1400 478.68681 1184.9224 0.76796752 8 4 5 + 1500 509.05445 2020.5224 0.76796752 8 4 5 + 1600 549.5382 810.17577 0.76796752 8 4 5 + 1700 549.46882 -6349.7751 0.76796752 8 4 5 + 1800 496.77334 3953.1043 0.76796752 8 4 5 + 1900 522.28719 -2271.7599 0.76796752 8 4 6 + 2000 569.95975 5633.4352 0.76796752 8 4 6 + 2100 590.8418 2355.8447 0.76796752 8 4 6 + 2200 537.64787 6459.6743 0.76796752 8 4 6 + 2300 548.38487 -1566.3528 0.76796752 8 4 6 + 2400 533.50353 6755.664 0.76796752 8 4 6 + 2500 512.57053 325.30968 0.76796752 8 4 6 + 2600 498.4597 -2468.1165 0.76796752 8 4 6 + 2700 559.03937 2428.3446 0.76796752 8 4 6 + 2800 585.85721 -2896.3607 0.76796752 8 4 6 + 2900 523.18635 1391.254 0.76796752 8 4 6 + 3000 524.62076 375.02973 0.76796752 8 4 6 + 3100 534.65688 -1522.7879 0.76796752 8 4 6 + 3200 499.42665 3725.5476 0.76796752 8 4 6 + 3300 514.36972 1725.8329 0.76796752 8 4 6 + 3400 482.52662 4648.5013 0.76796752 8 4 6 + 3500 495.36836 967.3482 0.76796752 8 4 6 + 3600 583.28736 745.21794 0.76796752 8 4 6 + 3700 531.99717 -804.39572 0.76796752 8 4 6 + 3800 555.08359 -2381.363 0.76796752 8 4 6 + 3900 520.1818 -547.34169 0.76796752 8 4 6 + 4000 444.38804 -2488.7881 0.76796752 8 4 6 + 4100 518.65622 -3135.9573 0.76796752 8 4 6 + 4200 484.15227 -1040.2447 0.76796752 8 4 6 + 4300 514.58006 550.14626 0.76796752 8 4 6 + 4400 579.81405 -849.81454 0.76796752 8 4 6 + 4500 522.8698 5222.654 0.76796752 8 4 6 + 4600 490.78275 3251.2892 0.76796752 8 4 6 + 4700 492.64299 3785.3482 0.76796752 8 4 6 + 4800 500.11059 4441.8978 0.76796752 8 4 6 + 4900 536.80009 965.33724 0.76796752 8 4 6 + 5000 516.98575 -3794.4213 0.76796752 8 4 6 + 5100 516.76648 -3593.9106 0.76796752 8 4 6 + 5200 521.6379 -6532.7773 0.76796752 8 4 6 + 5300 535.64798 2931.412 0.76796752 8 4 6 + 5400 559.83266 7628.1659 0.76796752 8 4 6 + 5500 538.91756 2841.6746 0.76796752 8 4 6 + 5600 539.13999 10445.173 0.76796752 8 4 6 + 5700 501.56603 -2106.3309 0.76796752 8 4 6 + 5800 496.72952 -4831.0565 0.76796752 8 4 6 + 5900 536.12979 -3916.8197 0.76796752 8 4 6 + 6000 553.10092 3142.6871 0.76796752 8 4 6 + 6100 558.09546 3154.584 0.76796752 8 4 6 + 6200 523.48472 9807.0034 0.76796752 8 4 6 + 6300 551.80343 -3608.2078 0.76796752 8 4 6 + 6400 484.28359 2255.4675 0.76796752 8 4 6 + 6500 560.68443 -4826.4868 0.76796752 8 4 6 + 6600 604.50797 402.32183 0.76796752 8 4 6 + 6700 538.84714 -7670.3312 0.76796752 8 4 6 + 6800 528.82853 -380.32058 0.76796752 8 4 6 + 6900 579.30919 4438.4574 0.76796752 8 4 6 + 7000 540.3406 3738.0524 0.76796752 8 4 6 + 7100 519.53645 -1825.5563 0.76796752 8 4 6 + 7200 474.136 1657.3863 0.76796752 8 4 6 + 7300 485.55159 -221.84939 0.76796752 8 4 6 + 7400 527.38494 1037.1777 0.76796752 8 4 6 + 7500 517.14767 -2313.5823 0.76796752 8 4 6 + 7600 517.95967 -4763.4709 0.76796752 8 4 6 + 7700 513.63507 4819.0253 0.76796752 8 4 6 + 7800 503.56828 1295.1212 0.76796752 8 4 6 + 7900 520.87804 1506.9417 0.76796752 8 4 6 + 8000 509.46453 -5800.0971 0.76796752 8 4 6 + 8100 566.67059 6065.4607 0.76796752 8 4 6 + 8200 592.53068 1097.2277 0.76796752 8 4 6 + 8300 529.55235 -580.81757 0.76796752 8 4 6 + 8400 518.22587 560.45589 0.76796752 8 4 6 + 8500 521.94561 5325.9459 0.76796752 8 4 6 + 8600 510.54416 -1929.1967 0.76796752 8 4 6 + 8700 562.71252 -629.90392 0.76796752 8 4 6 + 8800 540.23123 -3484.3893 0.76796752 8 4 6 + 8900 513.82411 -5227.152 0.76796752 8 4 6 + 9000 534.3307 -3299.088 0.76796752 8 4 6 + 9100 509.24467 -5676.2775 0.76796752 8 4 6 + 9200 506.3216 -7043.8493 0.76796752 8 4 7 + 9300 480.37682 2380.4696 0.76796752 8 4 7 + 9400 546.15532 1831.0103 0.76796752 8 4 7 + 9500 567.18341 3839.9843 0.76796752 8 4 7 + 9600 536.14883 4258.5304 0.76796752 8 4 7 + 9700 496.04153 3321.3561 0.76796752 8 4 7 + 9800 531.78927 3124.9156 0.76796752 8 4 7 + 9900 530.91395 38.987859 0.76796752 8 4 7 + 10000 551.22761 1027.5706 0.76796752 8 4 7 +Loop time of 57.7096 on 1 procs for 10000 steps with 320 atoms + +Performance: 14.972 ns/day, 1.603 hours/ns, 173.281 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.621 | 11.621 | 11.621 | 0.0 | 20.14 +Bond | 11.151 | 11.151 | 11.151 | 0.0 | 19.32 +Kspace | 2.2403 | 2.2403 | 2.2403 | 0.0 | 3.88 +Neigh | 25.467 | 25.467 | 25.467 | 0.0 | 44.13 +Comm | 0.90467 | 0.90467 | 0.90467 | 0.0 | 1.57 +Output | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.00 +Modify | 6.2622 | 6.2622 | 6.2622 | 0.0 | 10.85 +Other | | 0.06192 | | | 0.11 + +Nlocal: 320 ave 320 max 320 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3240 ave 3240 max 3240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 54336 ave 54336 max 54336 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54336 +Ave neighs/atom = 169.8 +Ave special neighs/atom = 11.3063 +Neighbor list builds = 10000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:58 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 b/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 new file mode 100644 index 0000000000..29aae1cd0b --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 @@ -0,0 +1,255 @@ +LAMMPS (20 Nov 2019) + +WARNING-WARNING-WARNING-WARNING-WARNING +This LAMMPS executable was compiled using C++98 compatibility. +Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 +GNU C++ 4.8.5 +WARNING-WARNING-WARNING-WARNING-WARNING + +Reading data file ... + orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 320 atoms + reading velocities ... + 320 velocities + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 22 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 320 bonds + reading angles ... + 480 angles + reading dihedrals ... + 640 dihedrals + reading impropers ... + 160 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.000751222 secs + read_data CPU = 0.0268223 secs +Read molecule mol1: + 32 atoms with max type 4 + 32 bonds with max type 6 + 48 angles with max type 8 + 64 dihedrals with max type 9 + 16 impropers with max type 4 +Read molecule mol2: + 32 atoms with max type 6 + 33 bonds with max type 10 + 54 angles with max type 16 + 79 dihedrals with max type 19 + 22 impropers with max type 7 +Read molecule mol3: + 46 atoms with max type 6 + 47 bonds with max type 10 + 75 angles with max type 16 + 105 dihedrals with max type 19 + 29 impropers with max type 7 +Read molecule mol4: + 46 atoms with max type 6 + 48 bonds with max type 13 + 81 angles with max type 22 + 121 dihedrals with max type 36 + 35 impropers with max type 9 +Read molecule mol5: + 50 atoms with max type 6 + 51 bonds with max type 10 + 84 angles with max type 16 + 118 dihedrals with max type 19 + 36 impropers with max type 7 +Read molecule mol6: + 50 atoms with max type 6 + 52 bonds with max type 10 + 90 angles with max type 16 + 135 dihedrals with max type 19 + 42 impropers with max type 5 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304) + using 12-bit tables for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.255611 + grid = 6 6 6 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00974692 + estimated relative force accuracy = 2.93525e-05 + using double precision FFTs + 3d grid and FFT values/proc = 704 72 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 30.66 | 30.68 | 30.69 Mbytes +Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] + 0 320.13638 -376.0844 0.76796752 0 0 0 + 100 522.71544 6623.0579 0.76796752 8 0 0 + 200 500.86716 -9439.5519 0.76796752 8 3 2 + 300 594.60588 6714.1323 0.76796752 8 3 3 + 400 598.68768 683.70457 0.76796752 8 3 3 + 500 563.1011 3576.6857 0.76796752 8 3 4 + 600 510.29713 -196148.37 0.76796752 8 3 5 + 700 494.14346 -118517.45 0.76796752 8 3 6 + 800 565.62849 7678.1235 0.76796752 8 3 6 + 900 515.74468 554.84571 0.76796752 8 3 6 + 1000 500.64636 450.15932 0.76796752 8 3 6 + 1100 463.34973 6023.8346 0.76796752 8 3 6 + 1200 529.88483 2748.185 0.76796752 8 3 6 + 1300 546.84049 1353.4891 0.76796752 8 3 6 + 1400 552.27356 1446.5807 0.76796752 8 3 6 + 1500 557.70874 -2745.1523 0.76796752 8 3 6 + 1600 572.0005 629.36722 0.76796752 8 3 6 + 1700 503.96569 5937.0231 0.76796752 8 3 6 + 1800 491.34262 -1175.8104 0.76796752 8 3 6 + 1900 538.24798 -81.197397 0.76796752 8 3 6 + 2000 523.89324 2857.2466 0.76796752 8 3 6 + 2100 515.1424 2288.2405 0.76796752 8 3 6 + 2200 546.80854 3807.1038 0.76796752 8 3 6 + 2300 500.31231 -135.33933 0.76796752 8 4 6 + 2400 497.16354 5516.857 0.76796752 8 4 6 + 2500 545.34187 3485.5645 0.76796752 8 4 6 + 2600 522.70122 3114.1284 0.76796752 8 4 6 + 2700 531.76604 6633.5518 0.76796752 8 4 6 + 2800 521.97643 -279.83682 0.76796752 8 4 6 + 2900 497.29575 7052.9409 0.76796752 8 4 6 + 3000 524.5942 2284.8918 0.76796752 8 4 6 + 3100 567.61329 -3667.4557 0.76796752 8 4 6 + 3200 506.82452 -2934.4936 0.76796752 8 4 6 + 3300 510.8521 313.36263 0.76796752 8 4 6 + 3400 516.70206 3671.1899 0.76796752 8 4 6 + 3500 535.12788 2645.2564 0.76796752 8 4 6 + 3600 580.14214 2604.3079 0.76796752 8 4 6 + 3700 529.77869 2684.0812 0.76796752 8 4 6 + 3800 502.93191 2838.6698 0.76796752 8 4 6 + 3900 585.91492 5308.0828 0.76796752 8 4 6 + 4000 548.89917 5262.5775 0.76796752 8 4 6 + 4100 550.7662 -1066.6807 0.76796752 8 4 6 + 4200 519.19198 2777.5276 0.76796752 8 4 6 + 4300 521.46332 -3429.7171 0.76796752 8 4 6 + 4400 532.64173 2301.3135 0.76796752 8 4 6 + 4500 528.96107 1369.0991 0.76796752 8 4 6 + 4600 564.66443 9687.2531 0.76796752 8 4 6 + 4700 558.49446 2322.6085 0.76796752 8 4 6 + 4800 497.78614 -442.45053 0.76796752 8 4 6 + 4900 511.09435 -10251.159 0.76796752 8 4 6 + 5000 525.6642 -1202.0584 0.76796752 8 4 6 + 5100 521.76974 1821.7811 0.76796752 8 4 6 + 5200 555.9859 7256.9632 0.76796752 8 4 6 + 5300 551.51971 -122893.16 0.76796752 8 4 7 + 5400 524.34705 2905.1033 0.76796752 8 4 7 + 5500 567.09396 2896.4824 0.76796752 8 4 7 + 5600 487.57746 1417.1715 0.76796752 8 4 7 + 5700 547.37304 3900.8734 0.76796752 8 4 7 + 5800 536.17647 -4048.7522 0.76796752 8 4 7 + 5900 536.85051 4497.9847 0.76796752 8 4 7 + 6000 548.58212 -4880.4979 0.76796752 8 4 7 + 6100 500.94692 6004.2105 0.76796752 8 4 7 + 6200 486.82494 402.5875 0.76796752 8 4 7 + 6300 478.09381 6600.767 0.76796752 8 4 7 + 6400 559.90398 2868.0805 0.76796752 8 4 7 + 6500 526.01866 -3398.4788 0.76796752 8 4 7 + 6600 539.68471 -1202.0012 0.76796752 8 4 7 + 6700 507.51217 -378.71164 0.76796752 8 4 7 + 6800 526.15958 -4536.9888 0.76796752 8 4 7 + 6900 511.37134 -2522.3553 0.76796752 8 4 7 + 7000 538.86918 -2028.0323 0.76796752 8 4 7 + 7100 523.25566 2911.9962 0.76796752 8 4 7 + 7200 513.28464 -1000.4758 0.76796752 8 4 7 + 7300 510.19826 5181.7976 0.76796752 8 4 7 + 7400 493.46528 -1166.3996 0.76796752 8 4 7 + 7500 491.51305 5669.2213 0.76796752 8 4 7 + 7600 506.72032 -2840.301 0.76796752 8 4 7 + 7700 513.4319 2802.1719 0.76796752 8 4 7 + 7800 543.7658 -7477.3623 0.76796752 8 4 7 + 7900 527.35619 -3182.3155 0.76796752 8 4 7 + 8000 533.50993 613.16561 0.76796752 8 4 7 + 8100 512.44958 -5037.3414 0.76796752 8 4 7 + 8200 494.88981 1799.3513 0.76796752 8 4 7 + 8300 554.81474 -2436.0507 0.76796752 8 4 7 + 8400 523.22917 364.30593 0.76796752 8 4 7 + 8500 515.12395 525.24581 0.76796752 8 4 7 + 8600 511.6321 -1679.8669 0.76796752 8 4 7 + 8700 531.6327 -1168.1215 0.76796752 8 4 7 + 8800 548.14438 -5222.7573 0.76796752 8 4 7 + 8900 517.72579 2073.9695 0.76796752 8 4 7 + 9000 543.11894 -5307.0759 0.76796752 8 4 7 + 9100 521.13747 -5546.8552 0.76796752 8 4 7 + 9200 509.66142 -1584.019 0.76796752 8 4 7 + 9300 488.73821 -277.85847 0.76796752 8 4 7 + 9400 513.67282 989.60653 0.76796752 8 4 7 + 9500 509.98833 -1754.8786 0.76796752 8 4 7 + 9600 558.72497 5616.6969 0.76796752 8 4 7 + 9700 533.74988 811.48871 0.76796752 8 4 7 + 9800 510.94641 -3136.5876 0.76796752 8 4 7 + 9900 517.80127 -1962.0837 0.76796752 8 4 7 + 10000 477.50428 -3768.1653 0.76796752 8 4 7 +Loop time of 20.9963 on 4 procs for 10000 steps with 320 atoms + +Performance: 41.150 ns/day, 0.583 hours/ns, 476.276 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4968 | 3.0329 | 3.3607 | 18.6 | 14.45 +Bond | 2.3164 | 2.8835 | 3.456 | 26.0 | 13.73 +Kspace | 1.3332 | 2.2082 | 3.285 | 48.0 | 10.52 +Neigh | 7.4831 | 7.4922 | 7.5012 | 0.3 | 35.68 +Comm | 1.2809 | 1.3121 | 1.3297 | 1.6 | 6.25 +Output | 0.0012138 | 0.0013506 | 0.0017552 | 0.6 | 0.01 +Modify | 4.0269 | 4.0301 | 4.0335 | 0.1 | 19.19 +Other | | 0.03583 | | | 0.17 + +Nlocal: 80 ave 94 max 66 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2243.75 ave 2260 max 2221 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 13658.5 ave 17096 max 9421 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 54634 +Ave neighs/atom = 170.731 +Ave special neighs/atom = 11.3063 +Neighbor list builds = 10000 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.255611 + grid = 6 6 6 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00974692 + estimated relative force accuracy = 2.93525e-05 + using double precision FFTs + 3d grid and FFT values/proc = 704 72 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:21 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data b/examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data new file mode 100644 index 0000000000..5f0ed4cfa6 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data @@ -0,0 +1,2643 @@ +LAMMPS data file via write_data, version 20 Nov 2019, timestep = 25000 + +320 atoms +7 atom types +320 bonds +13 bond types +480 angles +22 angle types +640 dihedrals +36 dihedral types +160 impropers +9 improper types + +1.7426663385337786e+00 1.8257333661465619e+01 xlo xhi +1.7426663385337786e+00 1.8257333661465619e+01 ylo yhi +1.7426663385337786e+00 1.8257333661465619e+01 zlo zhi + +Masses + +1 12.0112 +2 1.00797 +3 12.0112 +4 12.0112 +5 12.0112 +6 12.0112 +7 12.0112 + +Pair Coeffs # lj/class2/coul/long + +1 0.064 4.01 +2 0.02 2.7 +3 0.064 4.01 +4 0.064 3.9 +5 0.054 4.01 +6 0.054 4.01 +7 0.054 4.01 + +Bond Coeffs # class2 + +1 1.0982 372.825 -803.453 894.317 +2 1.417 470.836 -627.618 1327.63 +3 1.501 321.902 -521.821 572.163 +4 1.0883 365.768 -725.54 781.662 +5 1.34 543.99 -1238.2 1644.03 +6 1.0883 365.768 -725.54 781.662 +7 1.501 321.902 -521.821 572.163 +8 1.101 345 -691.89 844.6 +9 1.53 299.67 -501.77 679.81 +10 1.101 345 -691.89 844.6 +11 1.501 321.902 -521.821 572.163 +12 1.101 345 -691.89 844.6 +13 1.53 299.67 -501.77 679.81 + +Angle Coeffs # class2 + +1 117.94 35.1558 -12.4682 0 +2 118.9 61.0226 -34.9931 0 +3 120.05 44.7148 -22.7352 0 +4 111 44.3234 -9.4454 0 +5 108.4 43.9594 -8.3924 -9.3379 +6 124.88 35.2766 -17.774 -1.6215 +7 124.88 35.2766 -17.774 -1.6215 +8 115.49 29.6363 -12.4853 -6.2218 +9 120.05 44.7148 -22.7352 0 +10 111 44.3234 -9.4454 0 +11 108.4 43.9594 -8.3924 -9.3379 +12 110.77 41.453 -10.604 5.129 +13 112.67 39.516 -7.443 -9.5583 +14 110.77 41.453 -10.604 5.129 +15 107.66 39.641 -12.921 -2.4318 +16 112.67 39.516 -7.443 -9.5583 +17 120.05 44.7148 -22.7352 0 +18 111 44.3234 -9.4454 0 +19 108.4 43.9594 -8.3924 -9.3379 +20 110.77 41.453 -10.604 5.129 +21 110.77 41.453 -10.604 5.129 +22 112.67 39.516 -7.443 -9.5583 + +BondBond Coeffs + +1 1.0795 1.417 1.0982 +2 68.2856 1.417 1.417 +3 12.0676 1.417 1.501 +4 2.9168 1.501 1.0883 +5 0 1.501 1.34 +6 10.1047 1.0883 1.34 +7 10.1047 1.0883 1.34 +8 4.8506 1.0883 1.0883 +9 12.0676 1.417 1.501 +10 2.9168 1.501 1.101 +11 0 1.501 1.53 +12 3.3872 1.101 1.53 +13 0 1.53 1.53 +14 3.3872 1.101 1.53 +15 5.3316 1.101 1.101 +16 0 1.53 1.53 +17 12.0676 1.417 1.501 +18 2.9168 1.501 1.101 +19 0 1.501 1.53 +20 3.3872 1.101 1.53 +21 3.3872 1.101 1.53 +22 0 1.53 1.53 + +BondAngle Coeffs + +1 20.0033 24.2183 1.417 1.0982 +2 28.8708 28.8708 1.417 1.417 +3 31.0771 47.0579 1.417 1.501 +4 26.4608 11.7717 1.501 1.0883 +5 0 0 1.501 1.34 +6 19.0592 23.3588 1.0883 1.34 +7 19.0592 23.3588 1.0883 1.34 +8 17.9795 17.9795 1.0883 1.0883 +9 31.0771 47.0579 1.417 1.501 +10 26.4608 11.7717 1.501 1.101 +11 0 0 1.501 1.53 +12 11.421 20.754 1.101 1.53 +13 8.016 8.016 1.53 1.53 +14 11.421 20.754 1.101 1.53 +15 18.103 18.103 1.101 1.101 +16 8.016 8.016 1.53 1.53 +17 31.0771 47.0579 1.417 1.501 +18 26.4608 11.7717 1.501 1.101 +19 0 0 1.501 1.53 +20 11.421 20.754 1.101 1.53 +21 11.421 20.754 1.101 1.53 +22 8.016 8.016 1.53 1.53 + +Dihedral Coeffs # class2 + +1 0 0 1.559 0 0 0 +2 0 0 3.9661 0 0 0 +3 0 0 4.4072 0 0 0 +4 8.3667 0 1.1932 0 0 0 +5 0 0 1.8769 0 0 0 +6 0 0 0 0 0 0 +7 0 0 0 0 0 0 +8 0 0 0 0 0 0 +9 0 0 4.8974 0 0 0 +10 0 0 1.559 0 0 0 +11 0 0 4.4072 0 0 0 +12 -0.2801 0 -0.0678 0 -0.0122 0 +13 -0.2802 0 -0.0678 0 -0.0122 0 +14 -0.0228 0 0.028 0 -0.1863 0 +15 -0.1432 0 0.0617 0 -0.1083 0 +16 0 0 0.0316 0 -0.1681 0 +17 0 0 0 0 0 0 +18 0 0 0.0316 0 -0.1681 0 +19 0 0 0.0514 0 -0.143 0 +20 0 0 1.559 0 0 0 +21 0 0 4.4072 0 0 0 +22 -0.2801 0 -0.0678 0 -0.0122 0 +23 -0.2802 0 -0.0678 0 -0.0122 0 +24 -0.0228 0 0.028 0 -0.1863 0 +25 0 0 0 0 0 0 +26 -0.1432 0 0.0617 0 -0.1083 0 +27 0 0 0.0316 0 -0.1681 0 +28 0 0 0 0 0 0 +29 0 0 0.0316 0 -0.1681 0 +30 0 0 0.0514 0 -0.143 0 +31 -0.0228 0 0.028 0 -0.1863 0 +32 -0.1432 0 0.0617 0 -0.1083 0 +33 0 0 0.0316 0 -0.1681 0 +34 0 0 0 0 0 0 +35 0 0 0.0316 0 -0.1681 0 +36 0 0 0.0514 0 -0.143 0 + +AngleAngleTorsion Coeffs + +1 4.4444 117.94 120.05 +2 -4.8141 118.9 117.94 +3 -14.4097 118.9 120.05 +4 0 118.9 118.9 +5 0.3598 117.94 117.94 +6 0 120.05 111 +7 0 120.05 108.4 +8 0 108.4 124.88 +9 -7.0058 124.88 124.88 +10 4.4444 117.94 120.05 +11 -14.4097 118.9 120.05 +12 -5.8888 120.05 111 +13 0 120.05 108.4 +14 0 108.4 110.77 +15 -12.564 110.77 110.77 +16 -16.164 112.67 110.77 +17 0 108.4 112.67 +18 -16.164 110.77 112.67 +19 -22.045 112.67 112.67 +20 4.4444 117.94 120.05 +21 -14.4097 118.9 120.05 +22 -5.8888 120.05 111 +23 0 120.05 108.4 +24 0 108.4 110.77 +25 0 108.4 112.67 +26 -12.564 110.77 110.77 +27 -16.164 110.77 112.67 +28 0 112.67 108.4 +29 -16.164 112.67 110.77 +30 -22.045 112.67 112.67 +31 0 110.77 108.4 +32 -12.564 110.77 110.77 +33 -16.164 110.77 112.67 +34 0 112.67 108.4 +35 -16.164 112.67 110.77 +36 -22.045 112.67 112.67 + +EndBondTorsion Coeffs + +1 0 -0.4879 0 0 -1.797 0 1.0982 1.501 +2 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 +3 0 -0.6918 0 0 0.2421 0 1.417 1.501 +4 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 +5 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +6 0 0 0 0 0 0 1.417 1.0883 +7 0 0 0 0 0 0 1.417 1.34 +8 0 0 0 0 0 0 1.501 1.0883 +9 0.7129 0.5161 0 0.7129 0.5161 0 1.0883 1.0883 +10 0 -0.4879 0 0 -1.797 0 1.0982 1.501 +11 0 -0.6918 0 0 0.2421 0 1.417 1.501 +12 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 +13 0 0 0 0 0 0 1.417 1.53 +14 0 0 0 0 0 0 1.501 1.101 +15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +16 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +17 0 0 0 0 0 0 1.501 1.53 +18 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 +19 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +20 0 -0.4879 0 0 -1.797 0 1.0982 1.501 +21 0 -0.6918 0 0 0.2421 0 1.417 1.501 +22 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 +23 0 0 0 0 0 0 1.417 1.53 +24 0 0 0 0 0 0 1.501 1.101 +25 0 0 0 0 0 0 1.501 1.53 +26 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +27 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 +28 0 0 0 0 0 0 1.53 1.501 +29 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +30 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +31 0 0 0 0 0 0 1.101 1.501 +32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +33 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 +34 0 0 0 0 0 0 1.53 1.501 +35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +36 -0.0732 0 0 -0.0732 0 0 1.53 1.53 + +MiddleBondTorsion Coeffs + +1 0 3.9421 0 1.417 +2 0 -1.1521 0 1.417 +3 0 9.1792 0 1.417 +4 27.5989 -2.312 0 1.417 +5 0 4.8228 0 1.417 +6 0 0 0 1.501 +7 0 0 0 1.501 +8 0 0 0 1.34 +9 0.8558 6.3911 0 1.34 +10 0 3.9421 0 1.417 +11 0 9.1792 0 1.417 +12 -5.5679 1.4083 0.301 1.501 +13 0 0 0 1.501 +14 0 0 0 1.53 +15 -14.261 -0.5322 -0.4864 1.53 +16 -14.879 -3.6581 -0.3138 1.53 +17 0 0 0 1.53 +18 -14.879 -3.6581 -0.3138 1.53 +19 -17.787 -7.1877 0 1.53 +20 0 3.9421 0 1.417 +21 0 9.1792 0 1.417 +22 -5.5679 1.4083 0.301 1.501 +23 0 0 0 1.501 +24 0 0 0 1.53 +25 0 0 0 1.53 +26 -14.261 -0.5322 -0.4864 1.53 +27 -14.879 -3.6581 -0.3138 1.53 +28 0 0 0 1.53 +29 -14.879 -3.6581 -0.3138 1.53 +30 -17.787 -7.1877 0 1.53 +31 0 0 0 1.53 +32 -14.261 -0.5322 -0.4864 1.53 +33 -14.879 -3.6581 -0.3138 1.53 +34 0 0 0 1.53 +35 -14.879 -3.6581 -0.3138 1.53 +36 -17.787 -7.1877 0 1.53 + +BondBond13 Coeffs + +1 0.8743 1.0982 1.501 +2 -6.2741 1.417 1.0982 +3 2.5085 1.417 1.501 +4 53 1.417 1.417 +5 -1.7077 1.0982 1.0982 +6 0 1.417 1.0883 +7 0 1.417 1.34 +8 0 1.501 1.0883 +9 0 1.0883 1.0883 +10 0.8743 1.0982 1.501 +11 2.5085 1.417 1.501 +12 -3.4826 1.417 1.101 +13 0 1.417 1.53 +14 0 1.501 1.101 +15 0 1.101 1.101 +16 0 1.53 1.101 +17 0 1.501 1.53 +18 0 1.101 1.53 +19 0 1.53 1.53 +20 0.8743 1.0982 1.501 +21 2.5085 1.417 1.501 +22 -3.4826 1.417 1.101 +23 0 1.417 1.53 +24 0 1.501 1.101 +25 0 1.501 1.53 +26 0 1.101 1.101 +27 0 1.101 1.53 +28 0 1.53 1.501 +29 0 1.53 1.101 +30 0 1.53 1.53 +31 0 1.101 1.501 +32 0 1.101 1.101 +33 0 1.101 1.53 +34 0 1.53 1.501 +35 0 1.53 1.101 +36 0 1.53 1.53 + +AngleTorsion Coeffs + +1 0 3.4601 0 0 -0.1242 0 117.94 120.05 +2 0 2.5014 0 0 2.7147 0 118.9 117.94 +3 0 3.8987 0 0 -4.4683 0 118.9 120.05 +4 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 +5 0 2.4501 0 0 2.4501 0 117.94 117.94 +6 0 0 0 0 0 0 120.05 111 +7 0 0 0 0 0 0 120.05 108.4 +8 0 0 0 0 0 0 108.4 124.88 +9 -1.8911 3.254 0 -1.8911 3.254 0 124.88 124.88 +10 0 3.4601 0 0 -0.1242 0 117.94 120.05 +11 0 3.8987 0 0 -4.4683 0 118.9 120.05 +12 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 +13 0 0 0 0 0 0 120.05 108.4 +14 0 0 0 0 0 0 108.4 110.77 +15 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +16 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +17 0 0 0 0 0 0 108.4 112.67 +18 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 +19 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 +20 0 3.4601 0 0 -0.1242 0 117.94 120.05 +21 0 3.8987 0 0 -4.4683 0 118.9 120.05 +22 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 +23 0 0 0 0 0 0 120.05 108.4 +24 0 0 0 0 0 0 108.4 110.77 +25 0 0 0 0 0 0 108.4 112.67 +26 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +27 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 +28 0 0 0 0 0 0 112.67 108.4 +29 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +30 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 +31 0 0 0 0 0 0 110.77 108.4 +32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +33 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 +34 0 0 0 0 0 0 112.67 108.4 +35 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +36 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 + +Improper Coeffs # class2 + +1 4.8912 0 +2 7.8153 0 +3 0 0 +4 2.8561 0 +5 7.8153 0 +6 0 0 +7 0 0 +8 7.8153 0 +9 0 0 + +AngleAngle Coeffs + +1 0 0 0 118.9 117.94 117.94 +2 0 0 0 118.9 120.05 120.05 +3 0 0 0 111 124.88 108.4 +4 0 0 0 115.49 124.88 124.88 +5 0 0 0 118.9 120.05 120.05 +6 0 0 0 107.66 110.77 110.77 +7 0 0 0 111 110.77 108.4 +8 0 0 0 118.9 120.05 120.05 +9 0 0 0 111 110.77 108.4 + +Atoms # full + +40602 2538 2 1.2880000000000000e-01 3.3609401967585955e+00 4.4067042595247594e+00 1.7652703015153694e+01 0 1 -1 +111366 6961 2 1.2370000000000000e-01 2.5287450867535228e+00 3.4595752969959102e+00 5.5197750474116489e+00 0 0 0 +111365 6961 1 -1.2900000000000000e-01 2.2477552210789034e+00 4.1940380679220048e+00 6.2531010916436118e+00 0 0 0 +111364 6961 3 -1.8200000000000001e-02 4.6534606713809783e+00 4.0872493335204627e+00 6.6406706800933657e+00 0 0 0 +111373 6961 2 5.1600000000000000e-02 4.7065862756318362e+00 3.1388066541018711e+00 7.1483388517476536e+00 0 0 0 +107224 6702 2 1.4030000000000001e-01 4.3747823735813256e+00 6.6777036283374303e+00 1.8126826734147052e+01 1 0 -1 +107223 6702 1 -1.7340000000000000e-01 3.3819489105921479e+00 7.1051571061898393e+00 1.9476793708830493e+00 1 0 0 +40599 2538 1 -1.7340000000000000e-01 1.7897991574638404e+01 3.7109360216682128e+00 1.7502909648810935e+01 -1 1 -1 +40600 2538 2 1.4030000000000001e-01 1.7761669662555619e+01 4.2961185209612616e+00 1.6631333893439564e+01 -1 1 -1 +41356 2585 2 1.4030000000000001e-01 5.9156631480771527e+00 1.0478394367195754e+01 8.3875585503933614e+00 0 1 1 +107222 6702 2 1.2370000000000000e-01 3.6715671896819093e+00 6.6024431064152225e+00 4.0510480747089339e+00 1 0 0 +40597 2538 1 -1.2900000000000000e-01 1.6955889539378134e+01 2.7829267678458436e+00 1.7962156465993502e+01 -1 1 -1 +40598 2538 2 1.2370000000000000e-01 1.5942867471528109e+01 2.6001610609395129e+00 1.7514042185813334e+01 -1 1 -1 +111367 6961 1 -1.7340000000000000e-01 1.7495745294265745e+01 4.6877369518904199e+00 6.4410612543144401e+00 -1 0 0 +111368 6961 2 1.4030000000000001e-01 1.6684286240405104e+01 4.1990863000633958e+00 5.8354395711206708e+00 -1 0 0 +188723 11796 1 2.6599999999999999e-02 1.2794445780805036e+01 4.8153878517226305e+00 2.8366538199234208e+00 0 2 0 +188726 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107922 +126 3 108387 108388 108397 108398 +127 4 108399 108398 108400 108388 +128 4 101775 101774 101776 101764 +129 3 101763 101764 101773 101774 +130 2 101761 101763 101765 101764 +131 1 179269 179271 179273 179272 +132 1 101763 101761 101771 101762 +133 1 101761 101771 101769 101772 +134 1 41329 41339 41337 41340 +135 1 41331 41329 41339 41330 +136 4 41343 41342 41344 41332 +137 2 41329 41331 41333 41332 +138 3 41331 41332 41341 41342 +139 1 108387 108385 108395 108386 +140 4 160479 160478 160480 160468 +141 3 160467 160468 160477 160478 +142 1 160469 160471 160473 160472 +143 1 160467 160469 160471 160470 +144 1 160471 160473 160475 160474 +145 1 160465 160475 160473 160476 +146 1 160467 160465 160475 160466 +147 2 160465 160467 160469 160468 +148 4 179279 179278 179280 179268 +149 3 179267 179268 179277 179278 +150 2 179265 179267 179269 179268 +151 1 179265 179275 179273 179276 +152 1 179267 179265 179275 179266 +153 1 179267 179269 179271 179270 +154 1 179271 179273 179275 179274 +155 1 3043 3041 3051 3042 +156 1 3047 3049 3051 3050 +157 1 3041 3051 3049 3052 +158 1 41335 41337 41339 41338 +159 1 41333 41335 41337 41336 +160 1 41331 41333 41335 41334 From 1dc8d4acaa2142db1aa93f44395c511c43e72d0b Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 1 Jan 2020 12:58:10 -0500 Subject: [PATCH 003/187] bond/react: repackage examples --- .../nylon,6-6_melt/large_nylon_melt.data.gz | Bin 3745227 -> 0 bytes .../nylon,6-6_melt/in.large_nylon_melt | 0 .../log.20Apr18.large_nylon_melt.g++.1 | 0 .../log.20Apr18.large_nylon_melt.g++.4 | 0 .../nylon,6-6_melt/rxn1_stp1_map | 0 .../rxn1_stp1_reacted.data_template | 0 .../rxn1_stp1_unreacted.data_template | 0 .../nylon,6-6_melt/rxn1_stp2_map | 0 .../rxn1_stp2_reacted.data_template | 0 .../rxn1_stp2_unreacted.data_template | 0 .../tiny_epoxy/in.tiny_epoxy.stabilized | 0 .../log.20Nov19.tiny_epoxy.stabilized.g++.1 | 0 .../log.20Nov19.tiny_epoxy.stabilized.g++.4 | 0 .../tiny_epoxy/rxn1_stp1.map | 0 .../tiny_epoxy/rxn1_stp1_post.data_template | 0 .../tiny_epoxy/rxn1_stp1_pre.data_template | 0 .../tiny_epoxy/rxn1_stp2.map | 0 .../tiny_epoxy/rxn1_stp2_post.data_template | 0 .../tiny_epoxy/rxn2_stp1.map | 0 .../tiny_epoxy/rxn2_stp1_post.data_template | 0 .../tiny_epoxy/rxn2_stp1_pre.data_template | 0 .../tiny_epoxy/rxn2_stp2.map | 0 .../tiny_epoxy/rxn2_stp2_post.data_template | 0 .../tiny_epoxy/tiny_epoxy.data | 0 .../tiny_nylon/in.tiny_nylon.stabilized | 0 .../tiny_nylon/in.tiny_nylon.unstabilized | 0 .../log.5Jun19.tiny_nylon.stabilized.g++.1 | 0 .../log.5Jun19.tiny_nylon.stabilized.g++.4 | 0 .../log.5Jun19.tiny_nylon.unstabilized.g++.1 | 0 .../log.5Jun19.tiny_nylon.unstabilized.g++.4 | 0 .../tiny_nylon/rxn1_stp1_map | 0 .../rxn1_stp1_reacted.data_template | 0 .../rxn1_stp1_unreacted.data_template | 0 .../tiny_nylon/rxn1_stp2_map | 0 .../rxn1_stp2_reacted.data_template | 0 .../rxn1_stp2_unreacted.data_template | 0 .../tiny_nylon/tiny_nylon.data | 0 .../tiny_polystyrene/2styrene_map | 0 .../2styrene_reacted.data_template | 0 .../2styrene_unreacted.data_template | 0 .../tiny_polystyrene/chain_chain_map | 0 .../chain_chain_reacted.data_template | 0 .../chain_chain_unreacted.data_template | 0 .../tiny_polystyrene/chain_plus_styrene_map | 0 .../chain_plus_styrene_reacted.data_template | 0 ...chain_plus_styrene_unreacted.data_template | 0 .../in.tiny_polystyrene.stabilized | 0 ....20Nov19.tiny_polystyrene.stabilized.g++.1 | 0 ....20Nov19.tiny_polystyrene.stabilized.g++.4 | 0 .../tiny_polystyrene/tiny_polystyrene.data | 0 50 files changed, 0 insertions(+), 0 deletions(-) delete mode 100644 examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/in.large_nylon_melt (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp1_map (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp1_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp1_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp2_map (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp2_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/nylon,6-6_melt/rxn1_stp2_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/in.tiny_epoxy.stabilized (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn1_stp1.map (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn1_stp1_post.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn1_stp1_pre.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn1_stp2.map (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn1_stp2_post.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn2_stp1.map (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn2_stp1_post.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn2_stp1_pre.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn2_stp2.map (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/rxn2_stp2_post.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_epoxy/tiny_epoxy.data (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/in.tiny_nylon.stabilized (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/in.tiny_nylon.unstabilized (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp1_map (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp1_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp1_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp2_map (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp2_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/rxn1_stp2_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_nylon/tiny_nylon.data (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/2styrene_map (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/2styrene_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/2styrene_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_chain_map (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_chain_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_chain_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_plus_styrene_map (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_plus_styrene_reacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/chain_plus_styrene_unreacted.data_template (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/in.tiny_polystyrene.stabilized (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 (100%) rename examples/USER/{misc/bond_react => react}/tiny_polystyrene/tiny_polystyrene.data (100%) diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz b/examples/USER/misc/bond_react/nylon,6-6_melt/large_nylon_melt.data.gz deleted file mode 100644 index c620b879a883817b8eb7abe4495e585ecacfaf02..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3745227 zcmV(;K-<3`iwFpTaE@9618iY(XJub*d2DZPUu|VK(b8znC z@Ba0#|Ma)tyw|^c{Of=J=Rf`Jw-}54$$$Fm@Bd(b67?_VpX9FJ`Tf8A#r`AY@__>}n{<8yVzKmXG||I1(hnXh119se;t|Km^p_OJi)cgH39 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examples/USER/react/nylon,6-6_melt/in.large_nylon_melt diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 b/examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 rename to examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 b/examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 rename to examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_map b/examples/USER/react/nylon,6-6_melt/rxn1_stp1_map similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_map rename to examples/USER/react/nylon,6-6_melt/rxn1_stp1_map diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_reacted.data_template b/examples/USER/react/nylon,6-6_melt/rxn1_stp1_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_reacted.data_template rename to examples/USER/react/nylon,6-6_melt/rxn1_stp1_reacted.data_template diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template b/examples/USER/react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template rename to examples/USER/react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_map b/examples/USER/react/nylon,6-6_melt/rxn1_stp2_map similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_map rename to examples/USER/react/nylon,6-6_melt/rxn1_stp2_map diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_reacted.data_template b/examples/USER/react/nylon,6-6_melt/rxn1_stp2_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_reacted.data_template rename to examples/USER/react/nylon,6-6_melt/rxn1_stp2_reacted.data_template diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template b/examples/USER/react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template rename to examples/USER/react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/USER/react/tiny_epoxy/in.tiny_epoxy.stabilized similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/in.tiny_epoxy.stabilized rename to examples/USER/react/tiny_epoxy/in.tiny_epoxy.stabilized diff --git a/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 b/examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 rename to examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 b/examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 rename to examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map b/examples/USER/react/tiny_epoxy/rxn1_stp1.map similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1.map rename to examples/USER/react/tiny_epoxy/rxn1_stp1.map diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template b/examples/USER/react/tiny_epoxy/rxn1_stp1_post.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_post.data_template rename to examples/USER/react/tiny_epoxy/rxn1_stp1_post.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_pre.data_template b/examples/USER/react/tiny_epoxy/rxn1_stp1_pre.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp1_pre.data_template rename to examples/USER/react/tiny_epoxy/rxn1_stp1_pre.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2.map b/examples/USER/react/tiny_epoxy/rxn1_stp2.map similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2.map rename to examples/USER/react/tiny_epoxy/rxn1_stp2.map diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2_post.data_template b/examples/USER/react/tiny_epoxy/rxn1_stp2_post.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn1_stp2_post.data_template rename to examples/USER/react/tiny_epoxy/rxn1_stp2_post.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1.map b/examples/USER/react/tiny_epoxy/rxn2_stp1.map similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1.map rename to examples/USER/react/tiny_epoxy/rxn2_stp1.map diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_post.data_template b/examples/USER/react/tiny_epoxy/rxn2_stp1_post.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_post.data_template rename to examples/USER/react/tiny_epoxy/rxn2_stp1_post.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_pre.data_template b/examples/USER/react/tiny_epoxy/rxn2_stp1_pre.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp1_pre.data_template rename to examples/USER/react/tiny_epoxy/rxn2_stp1_pre.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2.map b/examples/USER/react/tiny_epoxy/rxn2_stp2.map similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2.map rename to examples/USER/react/tiny_epoxy/rxn2_stp2.map diff --git a/examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template b/examples/USER/react/tiny_epoxy/rxn2_stp2_post.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_epoxy/rxn2_stp2_post.data_template rename to examples/USER/react/tiny_epoxy/rxn2_stp2_post.data_template diff --git a/examples/USER/misc/bond_react/tiny_epoxy/tiny_epoxy.data b/examples/USER/react/tiny_epoxy/tiny_epoxy.data similarity index 100% rename from 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b/examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 rename to examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_map b/examples/USER/react/tiny_nylon/rxn1_stp1_map similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_map rename to examples/USER/react/tiny_nylon/rxn1_stp1_map diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_reacted.data_template b/examples/USER/react/tiny_nylon/rxn1_stp1_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_reacted.data_template rename to examples/USER/react/tiny_nylon/rxn1_stp1_reacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_unreacted.data_template b/examples/USER/react/tiny_nylon/rxn1_stp1_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp1_unreacted.data_template rename to examples/USER/react/tiny_nylon/rxn1_stp1_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_map b/examples/USER/react/tiny_nylon/rxn1_stp2_map similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_map rename to examples/USER/react/tiny_nylon/rxn1_stp2_map diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_reacted.data_template b/examples/USER/react/tiny_nylon/rxn1_stp2_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_reacted.data_template rename to examples/USER/react/tiny_nylon/rxn1_stp2_reacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_unreacted.data_template b/examples/USER/react/tiny_nylon/rxn1_stp2_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/rxn1_stp2_unreacted.data_template rename to examples/USER/react/tiny_nylon/rxn1_stp2_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_nylon/tiny_nylon.data b/examples/USER/react/tiny_nylon/tiny_nylon.data similarity index 100% rename from examples/USER/misc/bond_react/tiny_nylon/tiny_nylon.data rename to examples/USER/react/tiny_nylon/tiny_nylon.data diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map b/examples/USER/react/tiny_polystyrene/2styrene_map similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/2styrene_map rename to examples/USER/react/tiny_polystyrene/2styrene_map diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_reacted.data_template b/examples/USER/react/tiny_polystyrene/2styrene_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/2styrene_reacted.data_template rename to examples/USER/react/tiny_polystyrene/2styrene_reacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/2styrene_unreacted.data_template b/examples/USER/react/tiny_polystyrene/2styrene_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/2styrene_unreacted.data_template rename to examples/USER/react/tiny_polystyrene/2styrene_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_map b/examples/USER/react/tiny_polystyrene/chain_chain_map similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_map rename to examples/USER/react/tiny_polystyrene/chain_chain_map diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_reacted.data_template b/examples/USER/react/tiny_polystyrene/chain_chain_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_reacted.data_template rename to examples/USER/react/tiny_polystyrene/chain_chain_reacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_unreacted.data_template b/examples/USER/react/tiny_polystyrene/chain_chain_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_chain_unreacted.data_template rename to examples/USER/react/tiny_polystyrene/chain_chain_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map b/examples/USER/react/tiny_polystyrene/chain_plus_styrene_map similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_map rename to examples/USER/react/tiny_polystyrene/chain_plus_styrene_map diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_reacted.data_template b/examples/USER/react/tiny_polystyrene/chain_plus_styrene_reacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_reacted.data_template rename to examples/USER/react/tiny_polystyrene/chain_plus_styrene_reacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template b/examples/USER/react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template rename to examples/USER/react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/USER/react/tiny_polystyrene/in.tiny_polystyrene.stabilized similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/in.tiny_polystyrene.stabilized rename to examples/USER/react/tiny_polystyrene/in.tiny_polystyrene.stabilized diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 b/examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 rename to examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 b/examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 rename to examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 diff --git a/examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data b/examples/USER/react/tiny_polystyrene/tiny_polystyrene.data similarity index 100% rename from examples/USER/misc/bond_react/tiny_polystyrene/tiny_polystyrene.data rename to examples/USER/react/tiny_polystyrene/tiny_polystyrene.data From 96fb3746415425d7c978319314d566ccd13e956e Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 1 Jan 2020 13:04:59 -0500 Subject: [PATCH 004/187] bond/react: create USER-REACT --- src/{USER-MISC => USER-REACT}/fix_bond_react.cpp | 0 src/{USER-MISC => USER-REACT}/fix_bond_react.h | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename src/{USER-MISC => USER-REACT}/fix_bond_react.cpp (100%) rename src/{USER-MISC => USER-REACT}/fix_bond_react.h (100%) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-REACT/fix_bond_react.cpp similarity index 100% rename from src/USER-MISC/fix_bond_react.cpp rename to src/USER-REACT/fix_bond_react.cpp diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-REACT/fix_bond_react.h similarity index 100% rename from src/USER-MISC/fix_bond_react.h rename to src/USER-REACT/fix_bond_react.h From a6eb3ad4586742c3747bd4db7d869cb270789fa9 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 1 Jan 2020 13:06:10 -0500 Subject: [PATCH 005/187] bond/react: update docs (repackage) --- doc/src/fix_bond_react.rst | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index b2866eb9c7..a42dab5b93 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -60,7 +60,7 @@ Syntax Examples """""""" -For unabridged example scripts and files, see examples/USER/misc/bond\_react. +For unabridged example scripts and files, see examples/USER/react. .. parsed-literal:: @@ -149,10 +149,9 @@ constant-topology parts of your system separately. The dynamic group contains only atoms not involved in a reaction at a given timestep, and therefore should be used by a subsequent system-wide time integrator such as nvt, npt, or nve, as shown in the second example -above (full examples can be found at examples/USER/misc/bond\_react). -The time integration command should be placed after the fix bond/react -command due to the internal dynamic grouping performed by fix -bond/react. +above (full examples can be found at examples/USER/react). The time +integration command should be placed after the fix bond/react command +due to the internal dynamic grouping performed by fix bond/react. .. note:: @@ -514,7 +513,7 @@ Restrictions """""""""""" -This fix is part of the USER-MISC package. It is only enabled if +This fix is part of the USER-REACT package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. From a36acf55475832e2732401bd0f30913485ade36d Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 1 Jan 2020 13:07:46 -0500 Subject: [PATCH 006/187] USER-REACT readme --- src/USER-REACT/README | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 src/USER-REACT/README diff --git a/src/USER-REACT/README b/src/USER-REACT/README new file mode 100644 index 0000000000..f099ace103 --- /dev/null +++ b/src/USER-REACT/README @@ -0,0 +1,23 @@ +This package implements the DisARMMD protocol (disarmmd.org) as +"fix bond/react." This fix allows for complex topology changes +during a running MD simulation, when using classical force fields. +Topology changes are defined in pre- and post-reaction molecule +templates and can include creation and deletion of bonds, angles, +dihedrals, impropers, atom types, bond types, angle types, +dihedral types, improper types, and/or atomic charges. + +The DisARMMD protocol is a method for modeling chemical reactions in +classical molecular dynamics simulations. It was developed to build +physically-realistic initial configurations for amorphous or +crosslinked materials. Any number of competing or reversible reaction +pathways can be specified, and reacting sites can be stabilized. Other +advanced options currently available include reaction constraints +(e.g. angle and Arrhenius constraints), deletion of reaction +byproducts or other small molecules, and chiral-sensitive reactions. + +The DisARMMD methodology is detailed in: + Gissinger et al., Polymer 128, 211-217 (2017) + https://doi.org/10.1016/j.polymer.2017.09.038 + +This package was created by Jacob Gissinger (info@disarmmd.org), +while at the NASA Langley Research Center. From c3922c7e35d7e23e797ac5cee6d0b4a30f4bd8ee Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 9 Jan 2020 20:07:41 -0700 Subject: [PATCH 007/187] rename package USER-REACTION --- doc/src/fix_bond_react.rst | 6 +++--- .../{react => reaction}/nylon,6-6_melt/in.large_nylon_melt | 0 .../nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 | 0 .../nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 | 0 .../USER/{react => reaction}/nylon,6-6_melt/rxn1_stp1_map | 0 .../nylon,6-6_melt/rxn1_stp1_reacted.data_template | 0 .../nylon,6-6_melt/rxn1_stp1_unreacted.data_template | 0 .../USER/{react => reaction}/nylon,6-6_melt/rxn1_stp2_map | 0 .../nylon,6-6_melt/rxn1_stp2_reacted.data_template | 0 .../nylon,6-6_melt/rxn1_stp2_unreacted.data_template | 0 .../{react => reaction}/tiny_epoxy/in.tiny_epoxy.stabilized | 0 .../tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 | 0 .../tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 | 0 examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp1.map | 0 .../tiny_epoxy/rxn1_stp1_post.data_template | 0 .../tiny_epoxy/rxn1_stp1_pre.data_template | 0 examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp2.map | 0 .../tiny_epoxy/rxn1_stp2_post.data_template | 0 examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp1.map | 0 .../tiny_epoxy/rxn2_stp1_post.data_template | 0 .../tiny_epoxy/rxn2_stp1_pre.data_template | 0 examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp2.map | 0 .../tiny_epoxy/rxn2_stp2_post.data_template | 0 .../USER/{react => reaction}/tiny_epoxy/tiny_epoxy.data | 0 .../{react => reaction}/tiny_nylon/in.tiny_nylon.stabilized | 0 .../tiny_nylon/in.tiny_nylon.unstabilized | 0 .../tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 | 0 .../tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 | 0 .../tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 | 0 .../tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 | 0 examples/USER/{react => reaction}/tiny_nylon/rxn1_stp1_map | 0 .../tiny_nylon/rxn1_stp1_reacted.data_template | 0 .../tiny_nylon/rxn1_stp1_unreacted.data_template | 0 examples/USER/{react => reaction}/tiny_nylon/rxn1_stp2_map | 0 .../tiny_nylon/rxn1_stp2_reacted.data_template | 0 .../tiny_nylon/rxn1_stp2_unreacted.data_template | 0 .../USER/{react => reaction}/tiny_nylon/tiny_nylon.data | 0 .../USER/{react => reaction}/tiny_polystyrene/2styrene_map | 0 .../tiny_polystyrene/2styrene_reacted.data_template | 0 .../tiny_polystyrene/2styrene_unreacted.data_template | 0 .../{react => reaction}/tiny_polystyrene/chain_chain_map | 0 .../tiny_polystyrene/chain_chain_reacted.data_template | 0 .../tiny_polystyrene/chain_chain_unreacted.data_template | 0 .../tiny_polystyrene/chain_plus_styrene_map | 0 .../chain_plus_styrene_reacted.data_template | 0 .../chain_plus_styrene_unreacted.data_template | 0 .../tiny_polystyrene/in.tiny_polystyrene.stabilized | 0 .../log.20Nov19.tiny_polystyrene.stabilized.g++.1 | 0 .../log.20Nov19.tiny_polystyrene.stabilized.g++.4 | 0 .../tiny_polystyrene/tiny_polystyrene.data | 0 src/{USER-REACT => USER-REACTION}/README | 0 src/{USER-REACT => USER-REACTION}/fix_bond_react.cpp | 0 src/{USER-REACT => USER-REACTION}/fix_bond_react.h | 0 53 files changed, 3 insertions(+), 3 deletions(-) rename examples/USER/{react => reaction}/nylon,6-6_melt/in.large_nylon_melt (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp1_map (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp1_reacted.data_template (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp1_unreacted.data_template (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp2_map (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp2_reacted.data_template (100%) rename examples/USER/{react => reaction}/nylon,6-6_melt/rxn1_stp2_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/in.tiny_epoxy.stabilized (100%) rename examples/USER/{react => reaction}/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 (100%) rename examples/USER/{react => reaction}/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp1.map (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp1_post.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp1_pre.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp2.map (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn1_stp2_post.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp1.map (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp1_post.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp1_pre.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp2.map (100%) rename examples/USER/{react => reaction}/tiny_epoxy/rxn2_stp2_post.data_template (100%) rename examples/USER/{react => reaction}/tiny_epoxy/tiny_epoxy.data (100%) rename examples/USER/{react => reaction}/tiny_nylon/in.tiny_nylon.stabilized (100%) rename examples/USER/{react => reaction}/tiny_nylon/in.tiny_nylon.unstabilized (100%) rename examples/USER/{react => reaction}/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 (100%) rename examples/USER/{react => reaction}/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 (100%) rename examples/USER/{react => reaction}/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 (100%) rename examples/USER/{react => reaction}/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp1_map (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp1_reacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp1_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp2_map (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp2_reacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_nylon/rxn1_stp2_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_nylon/tiny_nylon.data (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/2styrene_map (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/2styrene_reacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/2styrene_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_chain_map (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_chain_reacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_chain_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_plus_styrene_map (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_plus_styrene_reacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/chain_plus_styrene_unreacted.data_template (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/in.tiny_polystyrene.stabilized (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 (100%) rename examples/USER/{react => reaction}/tiny_polystyrene/tiny_polystyrene.data (100%) rename src/{USER-REACT => USER-REACTION}/README (100%) rename src/{USER-REACT => USER-REACTION}/fix_bond_react.cpp (100%) rename src/{USER-REACT => USER-REACTION}/fix_bond_react.h (100%) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index a42dab5b93..b85dec5458 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -60,7 +60,7 @@ Syntax Examples """""""" -For unabridged example scripts and files, see examples/USER/react. +For unabridged example scripts and files, see examples/USER/reaction. .. parsed-literal:: @@ -149,7 +149,7 @@ constant-topology parts of your system separately. The dynamic group contains only atoms not involved in a reaction at a given timestep, and therefore should be used by a subsequent system-wide time integrator such as nvt, npt, or nve, as shown in the second example -above (full examples can be found at examples/USER/react). The time +above (full examples can be found at examples/USER/reaction). The time integration command should be placed after the fix bond/react command due to the internal dynamic grouping performed by fix bond/react. @@ -513,7 +513,7 @@ Restrictions """""""""""" -This fix is part of the USER-REACT package. It is only enabled if +This fix is part of the USER-REACTION package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. diff --git a/examples/USER/react/nylon,6-6_melt/in.large_nylon_melt b/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt similarity index 100% rename from examples/USER/react/nylon,6-6_melt/in.large_nylon_melt rename to examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt diff --git a/examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 b/examples/USER/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 similarity index 100% rename from examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 rename to examples/USER/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 diff --git a/examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 b/examples/USER/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 similarity index 100% rename from examples/USER/react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 rename to examples/USER/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp1_map b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_map similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp1_map rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_map diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp1_reacted.data_template b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_reacted.data_template similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp1_reacted.data_template rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_reacted.data_template diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.data_template similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp1_unreacted.data_template rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.data_template diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp2_map b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_map similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp2_map rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_map diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp2_reacted.data_template b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_reacted.data_template similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp2_reacted.data_template rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_reacted.data_template diff --git a/examples/USER/react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template b/examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.data_template similarity index 100% rename from examples/USER/react/nylon,6-6_melt/rxn1_stp2_unreacted.data_template rename to examples/USER/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.data_template diff --git a/examples/USER/react/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/USER/reaction/tiny_epoxy/in.tiny_epoxy.stabilized similarity index 100% rename from examples/USER/react/tiny_epoxy/in.tiny_epoxy.stabilized rename to examples/USER/reaction/tiny_epoxy/in.tiny_epoxy.stabilized diff --git a/examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 b/examples/USER/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 similarity index 100% rename from examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 rename to examples/USER/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 diff --git a/examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 b/examples/USER/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 similarity index 100% rename from examples/USER/react/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 rename to examples/USER/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 diff --git a/examples/USER/react/tiny_epoxy/rxn1_stp1.map b/examples/USER/reaction/tiny_epoxy/rxn1_stp1.map similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn1_stp1.map rename to examples/USER/reaction/tiny_epoxy/rxn1_stp1.map diff --git a/examples/USER/react/tiny_epoxy/rxn1_stp1_post.data_template b/examples/USER/reaction/tiny_epoxy/rxn1_stp1_post.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn1_stp1_post.data_template rename to examples/USER/reaction/tiny_epoxy/rxn1_stp1_post.data_template diff --git a/examples/USER/react/tiny_epoxy/rxn1_stp1_pre.data_template b/examples/USER/reaction/tiny_epoxy/rxn1_stp1_pre.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn1_stp1_pre.data_template rename to examples/USER/reaction/tiny_epoxy/rxn1_stp1_pre.data_template diff --git a/examples/USER/react/tiny_epoxy/rxn1_stp2.map b/examples/USER/reaction/tiny_epoxy/rxn1_stp2.map similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn1_stp2.map rename to examples/USER/reaction/tiny_epoxy/rxn1_stp2.map diff --git a/examples/USER/react/tiny_epoxy/rxn1_stp2_post.data_template b/examples/USER/reaction/tiny_epoxy/rxn1_stp2_post.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn1_stp2_post.data_template rename to examples/USER/reaction/tiny_epoxy/rxn1_stp2_post.data_template diff --git a/examples/USER/react/tiny_epoxy/rxn2_stp1.map b/examples/USER/reaction/tiny_epoxy/rxn2_stp1.map similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn2_stp1.map rename to examples/USER/reaction/tiny_epoxy/rxn2_stp1.map diff --git a/examples/USER/react/tiny_epoxy/rxn2_stp1_post.data_template b/examples/USER/reaction/tiny_epoxy/rxn2_stp1_post.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn2_stp1_post.data_template rename to examples/USER/reaction/tiny_epoxy/rxn2_stp1_post.data_template diff --git a/examples/USER/react/tiny_epoxy/rxn2_stp1_pre.data_template b/examples/USER/reaction/tiny_epoxy/rxn2_stp1_pre.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn2_stp1_pre.data_template rename to examples/USER/reaction/tiny_epoxy/rxn2_stp1_pre.data_template diff --git a/examples/USER/react/tiny_epoxy/rxn2_stp2.map b/examples/USER/reaction/tiny_epoxy/rxn2_stp2.map similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn2_stp2.map rename to examples/USER/reaction/tiny_epoxy/rxn2_stp2.map diff --git a/examples/USER/react/tiny_epoxy/rxn2_stp2_post.data_template b/examples/USER/reaction/tiny_epoxy/rxn2_stp2_post.data_template similarity index 100% rename from examples/USER/react/tiny_epoxy/rxn2_stp2_post.data_template rename to examples/USER/reaction/tiny_epoxy/rxn2_stp2_post.data_template diff --git a/examples/USER/react/tiny_epoxy/tiny_epoxy.data b/examples/USER/reaction/tiny_epoxy/tiny_epoxy.data similarity index 100% rename from examples/USER/react/tiny_epoxy/tiny_epoxy.data rename to examples/USER/reaction/tiny_epoxy/tiny_epoxy.data diff --git a/examples/USER/react/tiny_nylon/in.tiny_nylon.stabilized b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized similarity index 100% rename from examples/USER/react/tiny_nylon/in.tiny_nylon.stabilized rename to examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized diff --git a/examples/USER/react/tiny_nylon/in.tiny_nylon.unstabilized b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.unstabilized similarity index 100% rename from examples/USER/react/tiny_nylon/in.tiny_nylon.unstabilized rename to examples/USER/reaction/tiny_nylon/in.tiny_nylon.unstabilized diff --git a/examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 b/examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 similarity index 100% rename from examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 rename to examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 diff --git a/examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 b/examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 similarity index 100% rename from examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 rename to examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 diff --git a/examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 b/examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 similarity index 100% rename from examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 rename to examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 diff --git a/examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 b/examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 similarity index 100% rename from examples/USER/react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 rename to examples/USER/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 diff --git a/examples/USER/react/tiny_nylon/rxn1_stp1_map b/examples/USER/reaction/tiny_nylon/rxn1_stp1_map similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp1_map rename to examples/USER/reaction/tiny_nylon/rxn1_stp1_map diff --git a/examples/USER/react/tiny_nylon/rxn1_stp1_reacted.data_template b/examples/USER/reaction/tiny_nylon/rxn1_stp1_reacted.data_template similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp1_reacted.data_template rename to examples/USER/reaction/tiny_nylon/rxn1_stp1_reacted.data_template diff --git a/examples/USER/react/tiny_nylon/rxn1_stp1_unreacted.data_template b/examples/USER/reaction/tiny_nylon/rxn1_stp1_unreacted.data_template similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp1_unreacted.data_template rename to examples/USER/reaction/tiny_nylon/rxn1_stp1_unreacted.data_template diff --git a/examples/USER/react/tiny_nylon/rxn1_stp2_map b/examples/USER/reaction/tiny_nylon/rxn1_stp2_map similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp2_map rename to examples/USER/reaction/tiny_nylon/rxn1_stp2_map diff --git a/examples/USER/react/tiny_nylon/rxn1_stp2_reacted.data_template b/examples/USER/reaction/tiny_nylon/rxn1_stp2_reacted.data_template similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp2_reacted.data_template rename to examples/USER/reaction/tiny_nylon/rxn1_stp2_reacted.data_template diff --git a/examples/USER/react/tiny_nylon/rxn1_stp2_unreacted.data_template b/examples/USER/reaction/tiny_nylon/rxn1_stp2_unreacted.data_template similarity index 100% rename from examples/USER/react/tiny_nylon/rxn1_stp2_unreacted.data_template rename to examples/USER/reaction/tiny_nylon/rxn1_stp2_unreacted.data_template diff --git a/examples/USER/react/tiny_nylon/tiny_nylon.data b/examples/USER/reaction/tiny_nylon/tiny_nylon.data similarity index 100% rename from examples/USER/react/tiny_nylon/tiny_nylon.data rename to examples/USER/reaction/tiny_nylon/tiny_nylon.data diff --git a/examples/USER/react/tiny_polystyrene/2styrene_map b/examples/USER/reaction/tiny_polystyrene/2styrene_map similarity index 100% rename from examples/USER/react/tiny_polystyrene/2styrene_map rename to examples/USER/reaction/tiny_polystyrene/2styrene_map diff --git a/examples/USER/react/tiny_polystyrene/2styrene_reacted.data_template b/examples/USER/reaction/tiny_polystyrene/2styrene_reacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/2styrene_reacted.data_template rename to examples/USER/reaction/tiny_polystyrene/2styrene_reacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/2styrene_unreacted.data_template b/examples/USER/reaction/tiny_polystyrene/2styrene_unreacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/2styrene_unreacted.data_template rename to examples/USER/reaction/tiny_polystyrene/2styrene_unreacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/chain_chain_map b/examples/USER/reaction/tiny_polystyrene/chain_chain_map similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_chain_map rename to examples/USER/reaction/tiny_polystyrene/chain_chain_map diff --git a/examples/USER/react/tiny_polystyrene/chain_chain_reacted.data_template b/examples/USER/reaction/tiny_polystyrene/chain_chain_reacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_chain_reacted.data_template rename to examples/USER/reaction/tiny_polystyrene/chain_chain_reacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/chain_chain_unreacted.data_template b/examples/USER/reaction/tiny_polystyrene/chain_chain_unreacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_chain_unreacted.data_template rename to examples/USER/reaction/tiny_polystyrene/chain_chain_unreacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/chain_plus_styrene_map b/examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_map similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_plus_styrene_map rename to examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_map diff --git a/examples/USER/react/tiny_polystyrene/chain_plus_styrene_reacted.data_template b/examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_reacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_plus_styrene_reacted.data_template rename to examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_reacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template b/examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_unreacted.data_template similarity index 100% rename from examples/USER/react/tiny_polystyrene/chain_plus_styrene_unreacted.data_template rename to examples/USER/reaction/tiny_polystyrene/chain_plus_styrene_unreacted.data_template diff --git a/examples/USER/react/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/USER/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized similarity index 100% rename from examples/USER/react/tiny_polystyrene/in.tiny_polystyrene.stabilized rename to examples/USER/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized diff --git a/examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 b/examples/USER/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 similarity index 100% rename from examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 rename to examples/USER/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 diff --git a/examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 b/examples/USER/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 similarity index 100% rename from examples/USER/react/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 rename to examples/USER/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 diff --git a/examples/USER/react/tiny_polystyrene/tiny_polystyrene.data b/examples/USER/reaction/tiny_polystyrene/tiny_polystyrene.data similarity index 100% rename from examples/USER/react/tiny_polystyrene/tiny_polystyrene.data rename to examples/USER/reaction/tiny_polystyrene/tiny_polystyrene.data diff --git a/src/USER-REACT/README b/src/USER-REACTION/README similarity index 100% rename from src/USER-REACT/README rename to src/USER-REACTION/README diff --git a/src/USER-REACT/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp similarity index 100% rename from src/USER-REACT/fix_bond_react.cpp rename to src/USER-REACTION/fix_bond_react.cpp diff --git a/src/USER-REACT/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h similarity index 100% rename from src/USER-REACT/fix_bond_react.h rename to src/USER-REACTION/fix_bond_react.h From 683d6ce9b3c6af64080327fff7a53d108d50e921 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 9 Jan 2020 21:11:30 -0700 Subject: [PATCH 008/187] 'install' USER-REACTION package --- cmake/CMakeLists.txt | 6 ++-- doc/src/Packages_details.rst | 63 +++++++++++++++++++++++++++--------- doc/src/Packages_user.rst | 2 ++ src/Makefile | 2 +- 4 files changed, 54 insertions(+), 19 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ddad6c2626..a24818139b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -132,9 +132,9 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE - USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC - USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF - USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) + USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION + USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a8274d5403..71eb93cfb6 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -38,21 +38,21 @@ page gives those details. | :ref:`SRD ` | :ref:`VORONOI ` | | | | | +------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-ADIOS ` | :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-BOCS ` | :ref:`USER-CGDNA ` | :ref:`USER-CGSDK ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-COLVARS ` | :ref:`USER-DIFFRACTION ` | :ref:`USER-DPD ` | :ref:`USER-DRUDE ` | :ref:`USER-EFF ` | :ref:`USER-FEP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-LB ` | :ref:`USER-MANIFOLD ` | :ref:`USER-MEAMC ` | :ref:`USER-MESO ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-MGPT ` | :ref:`USER-MISC ` | :ref:`USER-MOFFF ` | :ref:`USER-MOLFILE ` | :ref:`USER-NETCDF ` | :ref:`USER-OMP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-PHONON ` | :ref:`USER-PLUMED ` | :ref:`USER-PTM ` | :ref:`USER-QMMM ` | :ref:`USER-QTB ` | :ref:`USER-QUIP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-REAXC ` | :ref:`USER-SCAFACOS ` | :ref:`USER-SDPD ` | :ref:`USER-SMD ` | :ref:`USER-SMTBQ ` | :ref:`USER-SPH ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-TALLY ` | :ref:`USER-UEF ` | :ref:`USER-VTK ` | :ref:`USER-YAFF ` | | | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-ADIOS ` | :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-BOCS ` | :ref:`USER-CGDNA ` | :ref:`USER-CGSDK ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-COLVARS ` | :ref:`USER-DIFFRACTION ` | :ref:`USER-DPD ` | :ref:`USER-DRUDE ` | :ref:`USER-EFF ` | :ref:`USER-FEP ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-LB ` | :ref:`USER-MANIFOLD ` | :ref:`USER-MEAMC ` | :ref:`USER-MESO ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-MGPT ` | :ref:`USER-MISC ` | :ref:`USER-MOFFF ` | :ref:`USER-MOLFILE ` | :ref:`USER-NETCDF ` | :ref:`USER-OMP ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-PHONON ` | :ref:`USER-PLUMED ` | :ref:`USER-PTM ` | :ref:`USER-QMMM ` | :ref:`USER-QTB ` | :ref:`USER-QUIP ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-REACTION ` | :ref:`USER-REAXC ` | :ref:`USER-SCAFACOS ` | :ref:`USER-SDPD ` | :ref:`USER-SMD ` | :ref:`USER-SMTBQ ` | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ +| :ref:`USER-SPH ` | :ref:`USER-TALLY ` | :ref:`USER-UEF ` | :ref:`USER-VTK ` | :ref:`USER-YAFF ` | | ++------------------------------------------+------------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ ---------- @@ -2111,6 +2111,39 @@ This package has :ref:`specific installation instructions ` on the :d ---------- +.. _PKG-USER-REACTION: + +USER-REACTION package +------------------ + +**Contents:** + +This package allows for complex bond topology changes (reactions) +during a running MD simulation, when using classical force fields. +Topology changes are defined in pre- and post-reaction molecule +templates and can include creation and deletion of bonds, angles, +dihedrals, impropers, atom types, bond types, angle types, dihedral +types, improper types, and/or atomic charges. Other options currently +available include reaction constraints (e.g. angle and Arrhenius +constraints), deletion of reaction byproducts or other small +molecules, and chiral-sensitive reactions. + +**Author:** Jacob R. Gissinger (CU Boulder) while at NASA Langley Research Center. + +**Supporting info:** + +* src/USER-REACTION: filenames -> commands +* src/USER-REACTION/README +* :doc:`fix bond/react ` +* examples/USER/reaction +* `2017 LAMMPS Workshop `_ +* `2019 LAMMPS Workshop `_ +* disarmmd.org + + +---------- + + .. _PKG-USER-REAXC: USER-REAXC package diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 702d014c57..84f09d0b4b 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -91,6 +91,8 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ | :ref:`USER-QUIP ` | QUIP/libatoms interface | :doc:`pair\_style quip ` | USER/quip | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ +| :ref:`USER-REACTION ` | chemical reactions in classical MD | :doc:`fix bond/react ` | USER/reaction | no | ++------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ | :ref:`USER-REAXC ` | ReaxFF potential (C/C++) | :doc:`pair\_style reaxc ` | reax | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ | :ref:`USER-SCAFACOS ` | wrapper on ScaFaCoS solver | :doc:`kspace\_style scafacos ` | USER/scafacos | ext | diff --git a/src/Makefile b/src/Makefile index 5db09db65a..d657a005c3 100644 --- a/src/Makefile +++ b/src/Makefile @@ -63,7 +63,7 @@ PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-c user-intel user-lb user-manifold user-meamc user-meso \ user-mgpt user-misc user-mofff user-molfile \ user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \ - user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \ + user-qtb user-quip user-reaction user-reaxc user-scafacos user-smd user-smtbq \ user-sdpd user-sph user-tally user-uef user-vtk user-yaff PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \ From d897949ff87bb721a0d6ab86e40405418df5385b Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 21 Jan 2020 23:21:41 -0700 Subject: [PATCH 009/187] bond/react: check for valid IDs in map file --- src/USER-REACTION/fix_bond_react.cpp | 18 ++++++++++++++++++ src/USER-REACTION/fix_bond_react.h | 4 ++++ 2 files changed, 22 insertions(+) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 2995a596a5..b14139afff 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -2946,8 +2946,12 @@ void FixBondReact::read(int myrxn) bondflag = 1; readline(line); sscanf(line,"%d",&ibonding[myrxn]); + if (ibonding[myrxn] > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); readline(line); sscanf(line,"%d",&jbonding[myrxn]); + if (jbonding[myrxn] > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); } else if (strcmp(keyword,"EdgeIDs") == 0) { EdgeIDs(line, myrxn); } else if (strcmp(keyword,"Equivalences") == 0) { @@ -2987,6 +2991,8 @@ void FixBondReact::EdgeIDs(char *line, int myrxn) for (int i = 0; i < nedge; i++) { readline(line); sscanf(line,"%d",&tmp); + if (tmp > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); edge[tmp-1][myrxn] = 1; } } @@ -2998,6 +3004,8 @@ void FixBondReact::Equivalences(char *line, int myrxn) for (int i = 0; i < nequivalent; i++) { readline(line); sscanf(line,"%d %d",&tmp1,&tmp2); + if (tmp1 > onemol->natoms || tmp2 > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); //equivalences is-> clmn 1: post-reacted, clmn 2: pre-reacted equivalences[tmp2-1][0][myrxn] = tmp2; equivalences[tmp2-1][1][myrxn] = tmp1; @@ -3017,6 +3025,8 @@ void FixBondReact::CustomEdges(char *line, int myrxn) for (int i = 0; i < ncustom; i++) { readline(line); sscanf(line,"%d %s",&tmp,edgemode); + if (tmp > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); if (strcmp(edgemode,"none") == 0) custom_edges[tmp-1][myrxn] = 0; else if (strcmp(edgemode,"charges") == 0) @@ -3033,6 +3043,8 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn) for (int i = 0; i < ndelete; i++) { readline(line); sscanf(line,"%d",&tmp); + if (tmp > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); delete_atoms[tmp-1][myrxn] = 1; } } @@ -3043,6 +3055,8 @@ void FixBondReact::ChiralCenters(char *line, int myrxn) for (int i = 0; i < nchiral; i++) { readline(line); sscanf(line,"%d",&tmp); + if (tmp > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); chiral_atoms[tmp-1][0][myrxn] = 1; if (onemol->xflag == 0) error->one(FLERR,"Bond/react: Molecule template 'Coords' section required for chiralIDs keyword"); @@ -3080,6 +3094,8 @@ void FixBondReact::Constraints(char *line, int myrxn) if (strcmp(constraint_type,"distance") == 0) { constraints[nconstraints][1] = DISTANCE; sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]); + if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); constraints[nconstraints][2] = tmp[0]; constraints[nconstraints][3] = tmp[1]; constraints[nconstraints][4] = tmp[2]*tmp[2]; // using square of distance @@ -3087,6 +3103,8 @@ void FixBondReact::Constraints(char *line, int myrxn) } else if (strcmp(constraint_type,"angle") == 0) { constraints[nconstraints][1] = ANGLE; sscanf(line,"%*s %lg %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3],&tmp[4]); + if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || tmp[2] > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); constraints[nconstraints][2] = tmp[0]; constraints[nconstraints][3] = tmp[1]; constraints[nconstraints][4] = tmp[2]; diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index a5bf2bc587..1dba13283b 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -232,6 +232,10 @@ E: Bond/react: Unknown section in map file Please ensure reaction map files are properly formatted. +E: Bond/react: Invalid template atom ID in map file + +Atom IDs in molecule templates range from 1 to the number of atoms in the template. + E or W: Bond/react: Atom affected by reaction %s too close to template edge This means an atom which changes type or connectivity during the From a35dc180bd178dd32859e954ef911ee81d7f9edf Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 30 Jan 2020 00:28:59 -0700 Subject: [PATCH 010/187] bond/react: dihedral reaction constraint --- doc/src/fix_bond_react.rst | 20 ++++++- src/USER-REACTION/fix_bond_react.cpp | 88 +++++++++++++++++++++++++++- 2 files changed, 104 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index b85dec5458..37aed18996 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -294,7 +294,7 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update\_edges' keyword. The fifth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there are three types of constraints available, as discussed below. +there are four types of constraints available, as discussed below. A sample map file is given below: @@ -370,6 +370,24 @@ the central atom). Angles must be specified in degrees. This constraint can be used to enforce a certain orientation between reacting molecules. +The constraint of type 'dihedral' has the following syntax: + + +.. parsed-literal:: + + dihedral *ID1* *ID2* *ID3* *ID4* *amin* *amax* *amin2* *amax2* + +where 'dihedral' is the required keyword, and *ID1*\ , *ID2*\ , *ID3* +and *ID4* are pre-reaction atom IDs. Dihedral angles are calculated in +the interval (-180,180]. Refer to the :doc:`dihedral style ` +documentation for further details on convention. If *amin* is less +than *amax*, these four atoms must form a dihedral angle greater than +*amin* **and** less than *amax* for the reaction to occur. If *amin* +is greater than *amax*, these four atoms must form a dihedral angle +greater than *amin* **or** less than *amax* for the reaction to occur. +Angles must be specified in degrees. Optionally, a second range of +permissible angles *amin2*-*amax2* can be specified. + The constraint of type 'arrhenius' imposes an additional reaction probability according to the temperature-dependent Arrhenius equation: diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index b14139afff..d68e69c5e0 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -60,7 +60,7 @@ static const char cite_fix_bond_react[] = #define BIG 1.0e20 #define DELTA 16 #define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm -#define MAXCONARGS 7 // max # of arguments for any type of constraint + rxnID +#define MAXCONARGS 10 // max # of arguments for any type of constraint + rxnID // various statuses of superimpose algorithm: // ACCEPT: site successfully matched to pre-reacted template @@ -72,7 +72,7 @@ static const char cite_fix_bond_react[] = enum{ACCEPT,REJECT,PROCEED,CONTINUE,GUESSFAIL,RESTORE}; // types of available reaction constraints -enum{DISTANCE,ANGLE,ARRHENIUS}; +enum{DISTANCE,ANGLE,DIHEDRAL,ARRHENIUS}; /* ---------------------------------------------------------------------- */ @@ -1654,10 +1654,15 @@ evaluate constraints: return 0 if any aren't satisfied int FixBondReact::check_constraints() { - tagint atom1,atom2,atom3; + tagint atom1,atom2,atom3,atom4; double delx,dely,delz,rsq; double delx1,dely1,delz1,delx2,dely2,delz2; double rsq1,rsq2,r1,r2,c,t,prrhob; + // for computation of dihedrals + double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; + double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,ra2inv,rb2inv,rabinv; + double s,phi; + int ANDgate; double **x = atom->x; @@ -1699,6 +1704,69 @@ int FixBondReact::check_constraints() if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; if (acos(c) < constraints[i][5] || acos(c) > constraints[i][6]) return 0; + } else if (constraints[i][1] == DIHEDRAL) { + // phi calculation from dihedral style harmonic + atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); + atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); + atom3 = atom->map(glove[(int) constraints[i][4]-1][1]); + atom4 = atom->map(glove[(int) constraints[i][5]-1][1]); + + vb1x = x[atom1][0] - x[atom2][0]; + vb1y = x[atom1][1] - x[atom2][1]; + vb1z = x[atom1][2] - x[atom2][2]; + domain->minimum_image(vb1x,vb1y,vb1z); + + vb2x = x[atom3][0] - x[atom2][0]; + vb2y = x[atom3][1] - x[atom2][1]; + vb2z = x[atom3][2] - x[atom2][2]; + domain->minimum_image(vb2x,vb2y,vb2z); + + vb2xm = -vb2x; + vb2ym = -vb2y; + vb2zm = -vb2z; + domain->minimum_image(vb2xm,vb2ym,vb2zm); + + vb3x = x[atom4][0] - x[atom3][0]; + vb3y = x[atom4][1] - x[atom3][1]; + vb3z = x[atom4][2] - x[atom3][2]; + domain->minimum_image(vb3x,vb3y,vb3z); + + ax = vb1y*vb2zm - vb1z*vb2ym; + ay = vb1z*vb2xm - vb1x*vb2zm; + az = vb1x*vb2ym - vb1y*vb2xm; + bx = vb3y*vb2zm - vb3z*vb2ym; + by = vb3z*vb2xm - vb3x*vb2zm; + bz = vb3x*vb2ym - vb3y*vb2xm; + + rasq = ax*ax + ay*ay + az*az; + rbsq = bx*bx + by*by + bz*bz; + rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm; + rg = sqrt(rgsq); + + ra2inv = rb2inv = 0.0; + if (rasq > 0) ra2inv = 1.0/rasq; + if (rbsq > 0) rb2inv = 1.0/rbsq; + rabinv = sqrt(ra2inv*rb2inv); + + c = (ax*bx + ay*by + az*bz)*rabinv; + s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z); + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + phi = atan2(s,c); + + ANDgate = 0; + if (constraints[i][6] < constraints[i][7]) { + if (phi > constraints[i][6] && phi < constraints[i][7]) ANDgate = 1; + } else { + if (phi > constraints[i][6] || phi < constraints[i][7]) ANDgate = 1; + } + if (constraints[i][8] < constraints[i][9]) { + if (phi > constraints[i][8] && phi < constraints[i][9]) ANDgate = 1; + } else { + if (phi > constraints[i][8] || phi < constraints[i][9]) ANDgate = 1; + } + if (ANDgate != 1) return 0; } else if (constraints[i][1] == ARRHENIUS) { t = get_temperature(); prrhob = constraints[i][3]*pow(t,constraints[i][4])* @@ -3110,6 +3178,20 @@ void FixBondReact::Constraints(char *line, int myrxn) constraints[nconstraints][4] = tmp[2]; constraints[nconstraints][5] = tmp[3]/180.0 * MY_PI; constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; + } else if (strcmp(constraint_type,"dihedral") == 0) { + constraints[nconstraints][1] = DIHEDRAL; + tmp[6] = 181.0; // impossible range + tmp[7] = 182.0; + sscanf(line,"%*s %lg %lg %lg %lg %lg %lg %lg %lg",&tmp[0],&tmp[1], + &tmp[2],&tmp[3],&tmp[4],&tmp[5],&tmp[6],&tmp[7]); + constraints[nconstraints][2] = tmp[0]; + constraints[nconstraints][3] = tmp[1]; + constraints[nconstraints][4] = tmp[2]; + constraints[nconstraints][5] = tmp[3]; + constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; + constraints[nconstraints][7] = tmp[5]/180.0 * MY_PI; + constraints[nconstraints][8] = tmp[6]/180.0 * MY_PI; + constraints[nconstraints][9] = tmp[7]/180.0 * MY_PI; } else if (strcmp(constraint_type,"arrhenius") == 0) { constraints[nconstraints][1] = ARRHENIUS; constraints[nconstraints][2] = narrhenius++; From 244828d19379a12c9b448c6bd9ed84f2edc8290f Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sun, 2 Feb 2020 18:05:27 -0700 Subject: [PATCH 011/187] add map IDs check to dihedral constraint --- src/USER-REACTION/fix_bond_react.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index d68e69c5e0..b2bb66b288 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -3184,6 +3184,9 @@ void FixBondReact::Constraints(char *line, int myrxn) tmp[7] = 182.0; sscanf(line,"%*s %lg %lg %lg %lg %lg %lg %lg %lg",&tmp[0],&tmp[1], &tmp[2],&tmp[3],&tmp[4],&tmp[5],&tmp[6],&tmp[7]); + if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || + tmp[2] > onemol->natoms || tmp[3] > onemol->natoms) + error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); constraints[nconstraints][2] = tmp[0]; constraints[nconstraints][3] = tmp[1]; constraints[nconstraints][4] = tmp[2]; From 301a662a1dc894e9286253804c1c1770770d2422 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 3 Feb 2020 13:41:50 -0500 Subject: [PATCH 012/187] cosmetic corrections --- doc/src/min_style.rst | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst index 5de407b6a9..dffacab8a5 100644 --- a/doc/src/min_style.rst +++ b/doc/src/min_style.rst @@ -65,21 +65,21 @@ Style *fire* is a damped dynamics method described in :ref:`(Bitzek) and alters the projection operation to maintain components of the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a -minimization. This style correspond to an optimized version described +minimization. This style correspond to an optimized version described in :ref:`(Guenole) ` that include different time integration -schemes and defaults parameters. The default parameters can be +schemes and defaults parameters. The default parameters can be modified with the command :doc:`min_modify `. -Style *fire/old* is the original implementation of *fire* in Lammps, -conserved for backward compatibility. The main differences regarding +Style *fire/old* is the original implementation of *fire* in Lammps, +conserved for backward compatibility. The main differences regarding the current version *fire* are: time integration by Explicit Euler only, different sequence in maintaining velocity components non-parallel to the current force vector and hard-coded minimization parameters. -A complete description of the differences between *fire/old* and *fire* -can be found in :ref:`(Guenole) ` (where the current *fire* -in lammps is named *fire2.0*). By using an appropriate set of -parameters, *fire* can behave similarly than *fire/old*, as described +A complete description of the differences between *fire/old* and *fire* +can be found in :ref:`(Guenole) ` (where the current *fire* +in LAMMPS is called *fire2.0*). By using an appropriate set of +parameters, *fire* can behave similar to *fire/old*, as described in the :doc:`min_modify ` command. Style *spin* is a damped spin dynamics with an adaptive timestep. From db805bc009409f0fb17848ea679e9a56f9048151 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 Feb 2020 16:18:59 -0500 Subject: [PATCH 013/187] first chunk of compute commands to be converted to use embedded math --- doc/src/Eqs/centro_symmetry.jpg | Bin 4111 -> 0 bytes doc/src/Eqs/centro_symmetry.tex | 9 ----- doc/src/Eqs/cna_cutoff1.jpg | Bin 13431 -> 0 bytes doc/src/Eqs/cna_cutoff1.tex | 14 ------- doc/src/Eqs/cna_cutoff2.jpg | Bin 2518 -> 0 bytes doc/src/Eqs/cna_cutoff2.tex | 12 ------ doc/src/Eqs/cnp_cutoff2.jpg | Bin 2518 -> 0 bytes doc/src/Eqs/cnp_cutoff2.tex | 12 ------ doc/src/Eqs/cnp_eq.jpg | Bin 23959 -> 0 bytes doc/src/Eqs/cnp_eq.tex | 9 ----- doc/src/Eqs/compute_gyration.jpg | Bin 3658 -> 0 bytes doc/src/Eqs/compute_gyration.tex | 9 ----- doc/src/Eqs/compute_shape_parameters.jpg | Bin 7007 -> 0 bytes doc/src/Eqs/compute_shape_parameters.tex | 13 ------ doc/src/compute_centro_atom.rst | 35 +++++++++-------- doc/src/compute_cna_atom.rst | 17 +++++--- doc/src/compute_cnp_atom.rst | 32 +++++++++------ doc/src/compute_dpd.rst | 24 ++++++++---- doc/src/compute_dpd_atom.rst | 18 +++++---- doc/src/compute_entropy_atom.rst | 26 +++++++----- doc/src/compute_fep.rst | 48 ++++++++++++++++------- doc/src/compute_gyration.rst | 31 ++++++++------- doc/src/compute_gyration_chunk.rst | 20 ++++++---- doc/src/compute_gyration_shape.rst | 10 +++-- doc/src/compute_gyration_shape_chunk.rst | 10 +++-- 25 files changed, 171 insertions(+), 178 deletions(-) delete mode 100644 doc/src/Eqs/centro_symmetry.jpg delete mode 100644 doc/src/Eqs/centro_symmetry.tex delete mode 100644 doc/src/Eqs/cna_cutoff1.jpg delete mode 100644 doc/src/Eqs/cna_cutoff1.tex delete mode 100644 doc/src/Eqs/cna_cutoff2.jpg delete mode 100644 doc/src/Eqs/cna_cutoff2.tex delete mode 100644 doc/src/Eqs/cnp_cutoff2.jpg delete mode 100644 doc/src/Eqs/cnp_cutoff2.tex delete mode 100644 doc/src/Eqs/cnp_eq.jpg delete mode 100644 doc/src/Eqs/cnp_eq.tex delete mode 100644 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zU;hxnC)CPB%q9B9+QuClZW0?m8a3TyF3`o>RJOwJRLClhX(trcb~LvoXv{l4AOW2W zW2v#NK#k_fYdJahALcq#?`5syFQ-G3-&`zMGHUl0y-XmZ%;FmGY&%FV*W5IJq}vqn zC49aY#YIcqFD@($>=RzKgS{sdrQ=~f4dlrY)3u^|*#?BJhR<3WD1_LT$G~dmv_n9& zR_vp(tWCDWA)TeIyV{>V*NS}flOE~~+LSE?CmoHKds~9dBV2p}Zc+n$?5MC(RKpRO;tl`v>C`Mb~cS9vv-t89F&?obudgcffKSCbo0#MQxP*^ZWE zV>EnN(8E!GY@>7hpp>`R#HsHo#aZizXP-uYM_#p_j+5dyTs!z}(5^Q(Oo96HTZ{AqX=lGEIgY>o{jPd}M*CnLD z3}*Zjf_saO#Hnd|-^t z6HWTG#g|uu+uQ2#agWLiUv@vqndYY0X}oA^WL#>vI(ur0x=af8Z#I() zPUwh5{|kRB_*sdCv(!W?B$;Y@N#t%iFMIL`q0QCwfad2G^7j_o8fu7l&t~A$A|GYN zX36mixpA#dk#JD%Xe<}b%0JTSq|&1sKA9L~9&mS{kkDGQ5y~ITeXX=)9a+^%S;;zR z`saRaI^R9ImiC9q)sh7WBcZgj*aV3UESE7zLcj$l-i@Q@xgVtr@RW9gCv{8z)3*)m KHx7Bs(*FWAm` -.. image:: Eqs/centro_symmetry.jpg - :align: center +.. math:: -where the *N* nearest neighbors of each atom are identified and Ri and -Ri+N/2 are vectors from the central atom to a particular pair of -nearest neighbors. There are N\*(N-1)/2 possible neighbor pairs that -can contribute to this formula. The quantity in the sum is computed -for each, and the N/2 smallest are used. This will typically be for -pairs of atoms in symmetrically opposite positions with respect to the -central atom; hence the i+N/2 notation. + CS = \sum_{i = 1}^{N/2} | \vec{R}_i + \vec{R}_{i+N/2} |^2 -*N* is an input parameter, which should be set to correspond to the -number of nearest neighbors in the underlying lattice of atoms. If -the keyword *fcc* or *bcc* is used, *N* is set to 12 and 8 + +where the :math:`N` nearest neighbors of each atom are identified and +:math:`\vec{R}_i` and :math:`\vec{R}_{i+N/2}` are vectors from the +central atom to a particular pair of nearest neighbors. There are +:math:`N (N-1)/2` possible neighbor pairs that can contribute to this +formula. The quantity in the sum is computed for each, and the +:math:`N/2` smallest are used. This will typically be for pairs of +atoms in symmetrically opposite positions with respect to the central +atom; hence the :math:`i+N/2` notation. + +:math:`N` is an input parameter, which should be set to correspond to +the number of nearest neighbors in the underlying lattice of atoms. +If the keyword *fcc* or *bcc* is used, *N* is set to 12 and 8 respectively. More generally, *N* can be set to a positive, even integer. @@ -74,9 +77,9 @@ lattice, the centro-symmetry parameter will be 0. It will be near 0 for small thermal perturbations of a perfect lattice. If a point defect exists, the symmetry is broken, and the parameter will be a larger positive value. An atom at a surface will have a large -positive parameter. If the atom does not have *N* neighbors (within -the potential cutoff), then its centro-symmetry parameter is set to -0.0. +positive parameter. If the atom does not have :math:`N` neighbors +(within the potential cutoff), then its centro-symmetry parameter is +set to 0.0. If the keyword *axes* has the setting *yes*\ , then this compute also estimates three symmetry axes for each atom's local neighborhood. The @@ -95,7 +98,7 @@ of any atom. Only atoms within the cutoff of the pairwise neighbor list are considered as possible neighbors. Atoms not in the compute group are -included in the *N* neighbors used in this calculation. +included in the :math:`N` neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (e.g. each time a snapshot of atoms diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 16ce67d7af..f270891d82 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -51,8 +51,12 @@ E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest neighbors for perfect BCC crystals. These formulas can be used to obtain a good cutoff distance: -.. image:: Eqs/cna_cutoff1.jpg - :align: center +.. math:: + + r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ + r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ + r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + where a is the lattice constant for the crystal structure concerned and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a @@ -62,10 +66,13 @@ Also note that since the CNA calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the following relation should also be satisfied: -.. image:: Eqs/cna_cutoff2.jpg - :align: center +.. math:: -where Rc is the cutoff distance of the potential, Rs is the skin + r_c + r_s > 2*{\rm cutoff} + + +where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` +is the skin distance as specified by the :doc:`neighbor ` command, and cutoff is the argument used with the compute cna/atom command. LAMMPS will issue a warning if this is not the case. diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst index 3290f67508..42e187ba69 100644 --- a/doc/src/compute_cnp_atom.rst +++ b/doc/src/compute_cnp_atom.rst @@ -40,13 +40,16 @@ only be performed on single component systems. This parameter is computed using the following formula from :ref:`(Tsuzuki) ` -.. image:: Eqs/cnp_eq.jpg - :align: center +.. math:: -where the index *j* goes over the *n*\ i nearest neighbors of atom -*i*\ , and the index *k* goes over the *n*\ ij common nearest neighbors -between atom *i* and atom *j*\ . Rik and Rjk are the vectors connecting atom -*k* to atoms *i* and *j*\ . The quantity in the double sum is computed + Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} |^2 + + +where the index *j* goes over the :math:`n_i` nearest neighbors of atom +*i*\ , and the index *k* goes over the :math:`n_{ij}` common nearest neighbors +between atom *i* and atom *j*\ . :math:`\vec{R}_{ik}` and +:math:`\vec{R}_{jk}` are the vectors connecting atom *k* to atoms *i* +and *j*\ . The quantity in the double sum is computed for each atom. The CNP calculation is sensitive to the specified cutoff value. @@ -56,8 +59,12 @@ E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest neighbors for perfect BCC crystals. These formulas can be used to obtain a good cutoff distance: -.. image:: Eqs/cnp_cutoff.jpg - :align: center +.. math:: + + r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ + r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ + r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + where a is the lattice constant for the crystal structure concerned and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a @@ -67,10 +74,13 @@ Also note that since the CNP calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the following relation should also be satisfied: -.. image:: Eqs/cnp_cutoff2.jpg - :align: center +.. math:: -where Rc is the cutoff distance of the potential, Rs is the skin + r_c + r_s > 2*{\rm cutoff} + + +where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is +the skin distance as specified by the :doc:`neighbor ` command, and cutoff is the argument used with the compute cnp/atom command. LAMMPS will issue a warning if this is not the case. diff --git a/doc/src/compute_dpd.rst b/doc/src/compute_dpd.rst index bca72efdcd..cb3008a73c 100644 --- a/doc/src/compute_dpd.rst +++ b/doc/src/compute_dpd.rst @@ -26,19 +26,26 @@ Description """"""""""" Define a computation that accumulates the total internal conductive -energy (U\_cond), the total internal mechanical energy (U\_mech), the -total chemical energy (U\_chem) and the *harmonic* average of the internal -temperature (dpdTheta) for the entire system of particles. See the +energy (:math:`U^{cond}`), the total internal mechanical energy +(:math:`U^{mech}`), the total chemical energy (:math:`U^{chem}`) +and the *harmonic* average of the internal temperature (:math:`\theta_{avg}`) +for the entire system of particles. See the :doc:`compute dpd/atom ` command if you want per-particle internal energies and internal temperatures. The system internal properties are computed according to the following relations: -.. image:: Eqs/compute_dpd.jpg - :align: center +.. math:: -where N is the number of particles in the system + U^{cond} = & \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\ + U^{mech} = & \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\ + U^{chem} = & \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\ + U = & \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\ + \theta_{avg} = & (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\ + + +where :math:`N` is the number of particles in the system ---------- @@ -46,8 +53,9 @@ where N is the number of particles in the system **Output info:** -This compute calculates a global vector of length 5 (U\_cond, U\_mech, -U\_chem, dpdTheta, N\_particles), which can be accessed by indices 1-5. +This compute calculates a global vector of length 5 (:math:`U^{cond}`, +:math:`U^{mech}`, :math:`U^{chem}`, :math:`\theta_{avg}`, :math:`N`), +which can be accessed by indices 1-5. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_dpd_atom.rst b/doc/src/compute_dpd_atom.rst index 12956cc5d6..215e16a9c9 100644 --- a/doc/src/compute_dpd_atom.rst +++ b/doc/src/compute_dpd_atom.rst @@ -23,10 +23,10 @@ Description """"""""""" Define a computation that accesses the per-particle internal -conductive energy (u\_cond), internal mechanical energy (u\_mech), -internal chemical energy (u\_chem) and -internal temperatures (dpdTheta) for each particle in a group. See -the :doc:`compute dpd ` command if you want the total +conductive energy (:math:`u^{cond}`), internal mechanical +energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`) +and internal temperatures (:math:`\theta`) for each particle in a group. +See the :doc:`compute dpd ` command if you want the total internal conductive energy, the total internal mechanical energy, the total chemical energy and average internal temperature of the entire system or group of dpd @@ -34,14 +34,16 @@ particles. **Output info:** -This compute calculates a per-particle array with 4 columns (u\_cond, -u\_mech, u\_chem, dpdTheta), which can be accessed by indices 1-4 by any +This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`, +:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed +by indices 1-4 by any command that uses per-particle values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The per-particle array values will be in energy (u\_cond, u\_mech, u\_chem) -and temperature (dpdTheta) :doc:`units `. +The per-particle array values will be in energy (:math:`u^{cond}`, +:math:`u^{mech}`, :math:`u^{chem}`) +and temperature (:math:`theta`) :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst index 96d55bbb0d..9b4bb5f62b 100644 --- a/doc/src/compute_entropy_atom.rst +++ b/doc/src/compute_entropy_atom.rst @@ -53,27 +53,33 @@ information about the solid structure is required. This parameter for atom i is computed using the following formula from :ref:`(Piaggi) ` and :ref:`(Nettleton) ` , -.. image:: Eqs/pair_entropy.jpg - :align: center +.. math:: + + s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr + where r is a distance, g(r) is the radial distribution function of atom i and rho is the density of the system. The g(r) computed for each atom i can be noisy and therefore it is smoothed using: -.. image:: Eqs/pair_entropy2.jpg - :align: center +.. math:: -where the sum in j goes through the neighbors of atom i, and sigma is a -parameter to control the smoothing. + g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)} -The input parameters are *sigma* the smoothing parameter, and the -*cutoff* for the calculation of g(r). + +where the sum in j goes through the neighbors of atom i, and :math:`\sigma` +is a parameter to control the smoothing. + +The input parameters are *sigma* the smoothing parameter :math:`\sigma`, +and the *cutoff* for the calculation of g(r). If the keyword *avg* has the setting *yes*\ , then this compute also averages the parameter over the neighbors of atom i according to: -.. image:: Eqs/pair_entropy3.jpg - :align: center +.. math:: + + \left< s_S^i \right> = \frac{\sum_j s_S^j + s_S^i}{N + 1} + where the sum j goes over the neighbors of atom i and N is the number of neighbors. This procedure provides a sharper distinction between diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst index 1cbabef023..17513faa45 100644 --- a/doc/src/compute_fep.rst +++ b/doc/src/compute_fep.rst @@ -70,14 +70,18 @@ initial interactions of the atoms that will undergo perturbation, and a term :math:`U_1` corresponding to the final interactions of these atoms: -.. image:: Eqs/compute_fep_u.jpg - :align: center +.. math:: + + U(\lambda) = U_{\mathrm{bg}} + U_1(\lambda) + U_0(\lambda) A coupling parameter :math:`\lambda` varying from 0 to 1 connects the reference and perturbed systems: -.. image:: Eqs/compute_fep_lambda.jpg - :align: center +.. math:: + + \lambda = 0 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_0 \\ + \lambda = 1 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_1 + It is possible but not necessary that the coupling parameter (or a function thereof) appears as a multiplication factor of the potential @@ -89,16 +93,23 @@ This command can be combined with :doc:`fix adapt ` to perform multistage free-energy perturbation calculations along stepwise alchemical transformations during a simulation run: -.. image:: Eqs/compute_fep_fep.jpg - :align: center +.. math:: + + \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = + - kT \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) - + U(\lambda_i)}{kT} \right) \right>_{\lambda_i} This compute is suitable for the finite-difference thermodynamic integration (FDTI) method :ref:`(Mezei) `, which is based on an evaluation of the numerical derivative of the free energy by a perturbation method using a very small :math:`\delta`: -.. image:: Eqs/compute_fep_fdti.jpg - :align: center +.. math:: + + \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left( \frac{\partial + A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda + \approx \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) - + A(\lambda_i)}{\delta} where :math:`w_i` are weights of a numerical quadrature. The :doc:`fix adapt ` command can be used to define the stages of :math:`\lambda` at which the derivative is calculated and averaged. @@ -109,16 +120,23 @@ choosing a very small perturbation :math:`\delta` the thermodynamic integration method can be implemented using a numerical evaluation of the derivative of the potential energy with respect to :math:`\lambda`: -.. image:: Eqs/compute_fep_ti.jpg - :align: center +.. math:: + + \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left< \frac{\partial + U(\lambda)}{\partial\lambda} \right>_\lambda \mathrm{d}\lambda + \approx \sum_{i=0}^{n-1} w_i \left< \frac{U(\lambda_{i} + \delta) - + U(\lambda_i)}{\delta} \right>_{\lambda_i} + + Another technique to calculate free energy differences is the acceptance ratio method :ref:`(Bennet) `, which can be implemented by calculating the potential energy differences with :math:`\delta` = 1.0 on both the forward and reverse routes: -.. image:: Eqs/compute_fep_bar.jpg - :align: center +.. math:: + + \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 + \Delta_0^1A \right) /kT \right]} \right>_1 The value of the free energy difference is determined by numerical root finding to establish the equality. @@ -265,9 +283,11 @@ If the keyword *volume* = *yes*\ , then the Boltzmann term is multiplied by the volume so that correct ensemble averaging can be performed over trajectories during which the volume fluctuates or changes :ref:`(Allen and Tildesley) `: -.. image:: Eqs/compute_fep_vol.jpg - :align: center +.. math:: + \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - + \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) + \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} ---------- diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst index 6eb629c85b..fa3b6acbc5 100644 --- a/doc/src/compute_gyration.rst +++ b/doc/src/compute_gyration.rst @@ -32,24 +32,27 @@ periodic boundaries. Rg is a measure of the size of the group of atoms, and is computed as the square root of the Rg\^2 value in this formula -.. image:: Eqs/compute_gyration.jpg - :align: center +.. math:: -where M is the total mass of the group, Rcm is the center-of-mass -position of the group, and the sum is over all atoms in the group. + {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 -A Rg\^2 tensor, stored as a 6-element vector, is also calculated by -this compute. The formula for the components of the tensor is the -same as the above formula, except that (Ri - Rcm)\^2 is replaced by -(Rix - Rcmx) \* (Riy - Rcmy) for the xy component, etc. The 6 -components of the vector are ordered xx, yy, zz, xy, xz, yz. Note -that unlike the scalar Rg, each of the 6 values of the tensor is -effectively a "squared" value, since the cross-terms may be negative + +where :math:`M` is the total mass of the group, :math:`r_{cm}` is the +center-of-mass position of the group, and the sum is over all atoms in +the group. + +A :math:`{R_g}^2` tensor, stored as a 6-element vector, is also calculated +by this compute. The formula for the components of the tensor is the +same as the above formula, except that :math:`(r_i - r_{cm})^2` is replaced +by :math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy component, +and so on. The 6 components of the vector are ordered xx, yy, zz, xy, xz, yz. +Note that unlike the scalar :math:`R_g`, each of the 6 values of the tensor +is effectively a "squared" value, since the cross-terms may be negative and taking a sqrt() would be invalid. .. note:: - The coordinates of an atom contribute to Rg in "unwrapped" form, + The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form, by using the image flags associated with each atom. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can @@ -58,8 +61,8 @@ and taking a sqrt() would be invalid. **Output info:** -This compute calculates a global scalar (Rg) and a global vector of -length 6 (Rg\^2 tensor), which can be accessed by indices 1-6. These +This compute calculates a global scalar (:math:`R_g`) and a global vector of +length 6 (:math:`{R_g}^2` tensor), which can be accessed by indices 1-6. These values can be used by any command that uses a global scalar value or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_gyration_chunk.rst b/doc/src/compute_gyration_chunk.rst index 4cdb6fa4d6..987cb7fa4c 100644 --- a/doc/src/compute_gyration_chunk.rst +++ b/doc/src/compute_gyration_chunk.rst @@ -52,11 +52,13 @@ boundaries. Rg is a measure of the size of a chunk, and is computed by this formula -.. image:: Eqs/compute_gyration.jpg - :align: center +.. math:: -where M is the total mass of the chunk, Rcm is the center-of-mass -position of the chunk, and the sum is over all atoms in the + {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 + + +where :math:`M` is the total mass of the chunk, :math:`r_{cm}` is +the center-of-mass position of the chunk, and the sum is over all atoms in the chunk. Note that only atoms in the specified group contribute to the @@ -70,14 +72,16 @@ non-zero chunk IDs. If the *tensor* keyword is specified, then the scalar Rg value is not calculated, but an Rg tensor is instead calculated for each chunk. The formula for the components of the tensor is the same as the above -formula, except that (Ri - Rcm)\^2 is replaced by (Rix - Rcmx) \* (Riy - -Rcmy) for the xy component, etc. The 6 components of the tensor are +formula, except that :math:`(r_i - r_{cm})^2` is replaced by +:math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy +component, and so on. The 6 components of the tensor are ordered xx, yy, zz, xy, xz, yz. .. note:: - The coordinates of an atom contribute to Rg in "unwrapped" form, - by using the image flags associated with each atom. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. + The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form, + by using the image flags associated with each atom. See the :doc:`dump custom ` + command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g. to 0) before invoking this compute by diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst index 590aca59a2..96c0346926 100644 --- a/doc/src/compute_gyration_shape.rst +++ b/doc/src/compute_gyration_shape.rst @@ -33,10 +33,14 @@ due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: -.. image:: Eqs/compute_shape_parameters.jpg - :align: center +.. math:: -where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description + c = & l_z - 0.5(l_y+l_x) \\ + b = & l_y - l_x \\ + k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + + +where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst index 309b9d7b6d..72fec2ddc7 100644 --- a/doc/src/compute_gyration_shape_chunk.rst +++ b/doc/src/compute_gyration_shape_chunk.rst @@ -33,10 +33,14 @@ all effects due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: -.. image:: Eqs/compute_shape_parameters.jpg - :align: center +.. math:: -where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description + c = & l_z - 0.5(l_y+l_x) \\ + b = & l_y - l_x \\ + k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + + +where :math:`l_x` <= :math:`l_y` <= :math`l_z` are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal moments are equal. 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The LAMMPS implementation is discussed in :ref:`(Singh) `. The total energy Ei of an atom I is given by -.. image:: Eqs/pair_adp.jpg - :align: center +.. math:: -where F is the embedding energy which is a function of the atomic -electron density rho, phi is a pair potential interaction, alpha and -beta are the element types of atoms I and J, and s and t = 1,2,3 and -refer to the cartesian coordinates. The mu and lambda terms represent -the dipole and quadruple distortions of the local atomic environment -which extend the original EAM framework by introducing angular forces. + E_i & = F_\alpha \left( \sum_{j\neq i} \rho_\beta (r_{ij}) \right) + \frac{1}{2} \sum_{j\neq i}\phi_{\alpha\beta}(r_{ij})+ \frac{1}{2} \sum_s (\mu_i^s)^2 + \frac{1}{2} \sum_{s,t} (\lambda_i^{st})^2 - \frac{1}{6} \nu_i^2 \\ + \mu_i^s & = \sum_{j\neq i}u_{\alpha\beta}(r_{ij})r_{ij}^s\\ + \lambda_i^{st} & = \sum_{j\neq i}w_{\alpha\beta}(r_{ij})r_{ij}^sr_{ij}^t\\ + \nu_i & = \sum_s\lambda_i^{ss} + + +where :math:`F` is the embedding energy which is a function of the atomic +electron density :math:`\rho`, :math:`\phi` is a pair potential interaction, +:math:`\alpha` and :math:`\beta` are the element types of atoms :math:`I` and +:math:`J`, and :math:`s` and :math:`t = 1,2,3` and refer to the cartesian +coordinates. The :math:`\mu` and :math:`\lambda` terms represent the dipole +and quadruple distortions of the local atomic environment which extend the +original EAM framework by introducing angular forces. Note that unlike for other potentials, cutoffs for ADP potentials are not set in the pair\_style or pair\_coeff command; they are specified in @@ -61,12 +67,12 @@ command to specify them. Only a single pair\_coeff command is used with the *adp* style which specifies an extended DYNAMO *setfl* file, which contains information -for M elements. These are mapped to LAMMPS atom types by specifying N +for :math:`M` elements. These are mapped to LAMMPS atom types by specifying :math:`N` additional arguments after the filename in the pair\_coeff command, -where N is the number of LAMMPS atom types: +where :math:`N` is the number of LAMMPS atom types: * filename -* N element names = mapping of extended *setfl* elements to atom types +* :math:`N` element names = mapping of extended *setfl* elements to atom types See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for the potential file. @@ -79,9 +85,9 @@ and you want the 1st 3 to be Al, and the 4th to be Cu, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* AlCu.adp Al Al Al Cu + pair_coeff * * AlCu.adp Al Al Al Cu The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Al arguments map LAMMPS atom types 1,2,3 to the Al @@ -103,29 +109,33 @@ the tabulated pair potentials. See the :doc:`pair_eam ` command for further details on the *setfl* format. * lines 1,2,3 = comments (ignored) -* line 4: Nelements Element1 Element2 ... ElementN -* line 5: Nrho, drho, Nr, dr, cutoff +* line 4: :math:`N_{\text{elements}}` Element1 Element2 ... ElementN +* line 5: :math:`N_\rho`, :math:`d_\rho`, :math:`N_r`, :math:`d_r`, cutoff -Following the 5 header lines are Nelements sections, one for each +Following the 5 header lines are :math:`N_{\text{elements}}` sections, one for each element, each with the following format: * line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC) -* embedding function F(rho) (Nrho values) -* density function rho(r) (Nr values) +* embedding function :math:`F(\rho)` (:math:`N_\rho` values) +* density function :math:`\rho(r)` (:math:`N_r` values) -Following the Nelements sections, Nr values for each pair potential -phi(r) array are listed for all i,j element pairs in the same format -as other arrays. Since these interactions are symmetric (i,j = j,i) -only phi arrays with i >= j are listed, in the following order: i,j = -(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements, -Nelements). The tabulated values for each phi function are listed as -r\*phi (in units of eV-Angstroms), since they are for atom pairs, the +Following the :math:`N_{\text{elements}}` sections, :math:`N_r` values for each pair potential +:math:`\phi(r)` array are listed for all :math:`i,j` element pairs in the same format +as other arrays. Since these interactions are symmetric (:math:`i,j = j,i`) +only :math:`\phi` arrays with :math:`i \geq j` are listed, in the following order: + +.. math:: + + i,j = (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (N_{\text{elements}},N_{\text{elements}}). + +The tabulated values for each :math:`\phi` function are listed as +:math:`r*\phi` (in units of eV-Angstroms), since they are for atom pairs, the same as for :doc:`other EAM files `. -After the phi(r) arrays, each of the u(r) arrays are listed in the +After the :math:`\phi(r)` arrays, each of the :math:`u(r)` arrays are listed in the same order with the same assumptions of symmetry. Directly following -the u(r), the w(r) arrays are listed. Note that phi(r) is the only -array tabulated with a scaling by r. +the :math:`u(r)`, the :math:`w(r)` arrays are listed. Note that :math:`\phi(r)` is the only +array tabulated with a scaling by :math:`r`. ---------- From 5bb28e9e84626f6b883210f13a9fa9e49cd25824 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 8 Feb 2020 18:36:34 +0100 Subject: [PATCH 015/187] Update pair_agni docs --- doc/src/Eqs/pair_agni.jpg | Bin 15178 -> 0 bytes doc/src/Eqs/pair_agni.tex | 18 ----------------- doc/src/pair_agni.rst | 40 +++++++++++++++++++++++--------------- 3 files changed, 24 insertions(+), 34 deletions(-) delete mode 100644 doc/src/Eqs/pair_agni.jpg delete mode 100644 doc/src/Eqs/pair_agni.tex diff --git a/doc/src/Eqs/pair_agni.jpg b/doc/src/Eqs/pair_agni.jpg deleted file mode 100644 index e0842225c6769d15fd38205c20cf52d606f29dcd..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 15178 zcmbVz1y~&2mTff+G%ms2C1`NB5TqeMa8Dq(yF(fY5}d{oLU7j*+#xswch}$$+~x7# zduQIAx%1x4d)43W{#w4S+NVzKv)0Af=+DASEZKrsrUyre&ieCubIT&h~(~#3}|37b!Z2&F`2npl{2GIftxF9et=&=)^dOA)d 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The coefficients for -E\_REBO in AIREBO are essentially the same as Brenner's potential, but +:math:`E^{\text{REBO}}` in AIREBO are essentially the same as Brenner's potential, but a few fitted spline values are slightly different. For most cases the -E\_REBO term in AIREBO will produce the same energies, forces and +:math:`E^{\text{REBO}}` term in AIREBO will produce the same energies, forces and statistical averages as the original REBO potential from which it was -derived. The E\_REBO term in the AIREBO potential gives the model its +derived. The :math:`E^{\text{REBO}}` term in the AIREBO potential gives the model its reactive capabilities and only describes short-ranged C-C, C-H and H-H -interactions (r < 2 Angstroms). These interactions have strong +interactions (:math:`r < 2` Angstroms). These interactions have strong coordination-dependence through a bond order parameter, which adjusts the attraction between the I,J atoms based on the position of other nearby atoms and thus has 3- and 4-body dependence. -The E\_LJ term adds longer-ranged interactions (2 < r < cutoff) using a +The :math:`E^{\text{LJ}}` term adds longer-ranged interactions (:math:`2 < r < \text{cutoff}`) using a form similar to the standard :doc:`Lennard Jones potential `. -The E\_LJ term in AIREBO contains a series of switching functions so -that the short-ranged LJ repulsion (1/r\^12) does not interfere with -the energetics captured by the E\_REBO term. The extent of the E\_LJ -interactions is determined by the *cutoff* argument to the pair\_style +The :math:`E^{\text{LJ}}` term in AIREBO contains a series of switching functions so +that the short-ranged LJ repulsion (:math:`1/r^{12}`) does not interfere with +the energetics captured by the :math:`E^{\text{REBO}}` term. The extent of the :math:`E^{\text{LJ}}` +interactions is determined by the *cutoff* argument to the pair_style command which is a scale factor. For each type pair (C-C, C-H, H-H) the cutoff is obtained by multiplying the scale factor by the sigma value defined in the potential file for that type pair. In the -standard AIREBO potential, sigma\_CC = 3.4 Angstroms, so with a scale -factor of 3.0 (the argument in pair\_style), the resulting E\_LJ cutoff +standard AIREBO potential, :math:`\sigma_{CC} = 3.4` Angstroms, so with a scale +factor of 3.0 (the argument in pair_style), the resulting :math:`E^{\text{LJ}}` cutoff would be 10.2 Angstroms. By default, the longer-ranged interaction is smoothly switched off -between 2.16 and 3.0 sigma. By specifying *cutoff\_min* in addition +between 2.16 and 3.0 :math:`\sigma`. By specifying *cutoff\_min* in addition to *cutoff*\ , the switching can be configured to take place between *cutoff\_min* and *cutoff*\ . *cutoff\_min* can only be specified if all optional arguments are given. -The E\_TORSION term is an explicit 4-body potential that describes +The :math:`E^{\text{TORSION}}` term is an explicit 4-body potential that describes various dihedral angle preferences in hydrocarbon configurations. ---------- -Only a single pair\_coeff command is used with the *airebo*\ , *airebo* +Only a single pair_coeff command is used with the *airebo*\ , *airebo* or *rebo* style which specifies an AIREBO, REBO, or AIREBO-M potential file with parameters for C and H. Note that as of LAMMPS version 15 May 2019 the *rebo* style in LAMMPS uses its own potential file (CH.rebo). These are mapped to LAMMPS atom types by specifying -N additional arguments after the filename in the pair\_coeff command, +N additional arguments after the filename in the pair_coeff command, where N is the number of LAMMPS atom types: * filename -* N element names = mapping of AIREBO elements to atom types +* :math:`N` element names = mapping of AIREBO elements to atom types See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for the potential file. As an example, if your LAMMPS simulation has 4 atom types and you want the 1st 3 to be C, and the 4th to be H, you would use the following -pair\_coeff command: +pair_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* CH.airebo C C C H + pair_coeff * * CH.airebo C C C H The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three C arguments map LAMMPS atom types 1,2,3 to the C @@ -178,21 +181,21 @@ listed in the CH.airebo-m file to agree with the :ref:`(O'Connor) ` paper. Thus the parameters are specific to this potential and the way it was fit, so modifying the file should be done cautiously. The AIREBO-M Morse potentials were parameterized using a cutoff of -3.0 (sigma). Modifying this cutoff may impact simulation accuracy. +3.0 (:math:`\sigma`). Modifying this cutoff may impact simulation accuracy. This pair style tallies a breakdown of the total AIREBO potential energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 3. The 3 values correspond to the following sub-categories: -1. *E\_REBO* = REBO energy -2. *E\_LJ* = Lennard-Jones energy -3. *E\_TORSION* = Torsion energy +1. :math:`E_{\text{REBO}}` = REBO energy +2. :math:`E_{\text{LJ}}` = Lennard-Jones energy +3. :math:`E_{\text{TORSION}}` = Torsion energy To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute 0 all pair airebo variable REBO equal c_0[1] @@ -232,12 +235,12 @@ These pair styles do not support the :doc:`pair_modify ` mix, shift, table, and tail options. These pair styles do not write their information to :doc:`binary restart files `, since it is stored in potential files. Thus, you -need to re-specify the pair\_style and pair\_coeff commands in an input +need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file. These pair styles can only be used via the *pair* keyword of the :doc:`run_style respa ` command. They do not support the -*inner*\ , *middle*\ , *outer* keywords. +*inner* , *middle*, *outer* keywords. Restrictions """""""""""" From 86ebc8260e64a4a8d7f723ae84a5cdc29a296ded Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 8 Feb 2020 19:24:27 +0100 Subject: [PATCH 017/187] Update pair_atm docs --- doc/src/Eqs/pair_atm.jpg | Bin 5474 -> 0 bytes doc/src/Eqs/pair_atm.tex | 9 ---- doc/src/pair_atm.rst | 114 ++++++++++++++++++++------------------- 3 files changed, 59 insertions(+), 64 deletions(-) delete mode 100644 doc/src/Eqs/pair_atm.jpg delete mode 100644 doc/src/Eqs/pair_atm.tex diff --git a/doc/src/Eqs/pair_atm.jpg b/doc/src/Eqs/pair_atm.jpg deleted file mode 100644 index d2e6d704e930c2def4801301c928998f7542f54b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5474 zcmd^?XHeA3n#TXb3=BCVISvAnB!hr3ATR{Uh-4*$#32ikkAQ^1L4gBEazHYQB zX9oy4;1)niLINcrCWS(wWMrh|l#EoA6cm)K^b9nNoNU}&oNOE%JpAHG~dw`A!pC=}#re_uwmzGyn*VZ>S4-UT`eLFrm zJv;xC3j~1w6YK9}zi`q0Nmmpv6tp{~kC#O;n3w=USe zUI_MIjvQKV&m;eM`1_gvWIOVF`8+SBB1BhAadF`r`_^aF#R%3%NJmq_|&P>$P0F>;hhPbMaww8F=Ww* zYEdN^!NVQaJjBnX#t2%!{lTo37GUK+E|<%m$bEEBRo{oaE~zp>c0CfE(78``rc)iZ zm}aN5KWSyn%Nu#^c8qG9{d|WT_deB^#~yPt8_aLq@BW_BMg7+OQ!-BeEt3gR{_kFb z6jiA&!bCB##y{N4&5<7a^<%ymonGxyH6xLM z$kWqcexvVFQJcSsK23@)dpM`@5+SvBGN?1;Xmb)*_rrXzGmkd$ri-m$*VBz!Wq}Y4 ztXLUZ1);^WM#QB>+6{yTW?lle`+1-BKLykf@2^^Lse$6uHnNMu7IUEnpYfwU zvSA9cWc#qjG$YR1G1T-F84YI>Fr!aMN|h+P-@F{1oIh^5l{vEV zu6h6K7N40Ow$QdpS+l2a92K3pCwDv;DzTL~y5CW#QnkRzY|uEHuR(NHo_i7=qGpa=Et$yr)<6Q&=r*nLPR^ldYFjfQD;l zcqKa~qY7V86+)G+xEve>o$$T!zW;fX> zI8aX?(YdPE>>ZGz&LQ=E*Ht6SK+8G;3{D<~mM9e=>(Zpkg|23y0C2Nx7A7R;)&boM zxAUs1gQ#es7&y*{!{ z23%B-nuweg$%zQ_^kXnw;p%TI9Dh99f^$Orim)B>)XgxSWhV~qpT$X?*bCH$!Y8ha z#Z2Se_Q6hRj{{ooq!_U0zR&2Vj#p4#ZK-h2TkL1ehEb+zRXawMY7f$kMhSncc7HRg zM=>Y9uFb$?@{tUt5CkUcRh48Cn<#d76}~0&t^=*duU$O%JdoFnAsRg>Ie=89*{%wt zdHlL$%TcN>(|EK0kTFtzz+d1PLhGwG80t_Ja#v)D05Dd5c-|(b@5Di?Uz!|U$K}f% z5k4dXnh-B>I3_vsUXa677RC+xCx`p@D6S=Xvel<|?@f(5G}>8aV$VFr z(sqHO#&er?GAQfm$~tU)7~|WPc$UN?(h~`23?xP(TwC^Ck$ge`0k|@=amka>Y5LW3 z&BIoGhJiAX2{ZpzKo`G43Ts(v2Lcp_5@b@TXNm`FN^#Q~JN0a?6iw%#`6|tDkDEpE zzO&s|+ZJw{U}CD-ckw5Knus5nZZpp|={2r4yLIUv0*~r0H_wS4srEiUiV!s)pSeAvCC13pkTf`S+HJSaZC zWAT_goQ-tGZPNI7rUvqAFGa(Hj9X80RMP{G?KqPR50pbwvYPdRYtyd149g7o(jip@ zlLYVzebqi6F2N&T7Uq+$9b#%=%B~PGuQ>JWOMMwyyTQ+&U~t z-_!uL2t}<9u1fTErlVOR3Sw=p$RXB^KCKD+?U_JHDIN z#;GipSiaVnxHnbTd3a^5BysMdi3RGngF&TG)7=0Z`}7sP9Bmgg$SfFc zskRn79>951MDU*&;u`83Ym@pL;uIXQN{&Vt!Lp@xM5%25Mx(w{^lq29y$PK1R7uOQ zLxeuuv|Db3)mtW&rke#{mpxmqD(zvYw|Av4apR?%Xr&a3hsjgKCDAbP$=kfKPHf2( zzX_J9DH<}$XhV!kQ?L0UOhfK|GJ|+rH*np^8hJCl(i~T{;(B)~I@qsV3pvJ}qINvQ z5;;t9ivWE1^yPaJ0;gc_;>W+D^^f>*8x`NL-Y?zu*jiFR`u_O1GuQ znNnn4^&n$Jtd)q3C)UHY8u93)67spt@M`D#?7Q*VPAeE&Ka-E&xLx|nI({js`Iz3= zHov==Xca!lwiuIqO=QX`=(w~ez8E?ygEI>DQF!vub4?Is@NlTgHN3Wm`-o_m0POqA z69B$(|INH>4GABSMIjMFy~ITmE5>IzR=|dc;_ggXimSdaX1ih0GOKndtB#K{tO9#R zKJ<_KHTvVPro+UX5xw1aTl#gJoeO8(k1y=zl|EvP&M>*V6?Bl;6RnV~N%qi+z;v;f zma{rSaL)HVtG$9>D^>q`#(q7z2Kq4l?Cm+Mz2_uV%INQLtG&1LPIvOsug>Q>M;Oh` z+`5sfM47-+9g065aQcOFJ2( zo=@KR(ex)E_l$pu|1}fZ6n2xggP_dH*|Q+5y}JxG?3uq!T}~(-R1>ruj9phc`aJZ@ z{!XgFi5ZRmwK5s63%_oW;`mtxr?fu2V!lcI{Q9tjY)~T56G?jdK>K^+{%+dH(Tpbs zc8IeIYRH(7tC^Xx?)LGa#c>!FXsE3Nc=GH-Kj_SHXfuAh*GT55i1%OEl$+tHcPx= zH%KO)tgguegP7G0q*-SToifr-9CuZHPXpTj5@p2ICzTir)XK;xJ z-9`sj!-!*&L5syg8kO8c*hBR*3Xvjv9kHg=7DMRn`B!t^>`CFuP6EQ2Qf?7u+F#_ryR#Sj*xyCZqT;DlOK^UiJIyp zb+M`B2HNxMFW;Pasxs^xO%%lPFVDK4WY!?c}Q9M_bj#a7c+r zex;2vqb-5BHr^g4S!j;7(v;R><86W4Jc=DZH+Md(Yi_S;YRsPZ(p6Ya>t}A2tSpC9 zPuc8(VYwx&oYFRP)j7m_-IkLi76G}+GC3_WC-hk=_QQA{9(7n1q(!xlzvapv!npXDc;VMOO;CmEOg!vADe#3CM z)SxtJX>%tv;i#Q?;rsbSPLVCUh(D75K%@-Gr$ok@m9zGd3kEYHimPQpymeiUv)Fp&+fKVJ>M4Famsvv@J(LcHcbZf z<-6^8Jwg`VG}cYP+mZq@gF>CgWF+$>B;x70d}-!35%AC%A#nbik)w9QKdvbHZ}?el zl=Hb&7SARpvBxDV;A0QVcrIeIam`s?RnEDi2<_okQDmkAFh~@oqtf}zWCYG3{T8^FP;xyv_t!q(-cdaW3VpP{`C4v3ci!X> z;o)s`7V8f%H9|fZ$%iHG2^EkBW!vVaeEYW2X6=2w$Wol6=4yX|=GHKPiM}Hn_BPYV z(#C4wM?R7<&ZFs7fTV;-eS{jiRcsJ3*L$NXR0#aZ+hIKZ!;ZiHGs6}!zBz06r` potential for the energy E of a system of atoms as -.. image:: Eqs/pair_atm.jpg - :align: center +.. math:: -where nu is the three-body interaction strength. The distances -between pairs of atoms r12, r23, r31 and the angles gamma1, gamma2, -gamma3 are as shown in this diagram: + E & = \nu\frac{1+3\cos\gamma_1\cos\gamma_2\cos\gamma_3}{r_{12}^3r_{23}^3r_{31}^3} \\ + + +where :math:`\nu` is the three-body interaction strength. The distances +between pairs of atoms :math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` and the angles :math:`\gamma_1`, :math:`\gamma_2`, +:math:`\gamma_3` are as shown in this diagram: .. image:: JPG/pair_atm_dia.jpg :align: center -Note that for the interaction between a triplet of atoms I,J,K, there +Note that for the interaction between a triplet of atoms :math:`I,J,K`, there is no "central" atom. The interaction is symmetric with respect to -permutation of the three atoms. Thus the nu value is -the same for all those permutations of the atom types of I,J,K +permutation of the three atoms. Thus the :math:`\nu` value is +the same for all those permutations of the atom types of :math:`I,J,K` and needs to be specified only once, as discussed below. The *atm* potential is typically used in combination with a two-body potential using the :doc:`pair_style hybrid/overlay ` command as in the example above. -The potential for a triplet of atom is calculated only if all 3 -distances r12, r23, r31 between the 3 atoms satisfy rIJ < cutoff. -In addition, the product of the 3 distances r12\*r23\*r31 < -cutoff\_triple\^3 is required, which excludes from calculation the -triplets with small contribution to the interaction. +The potential for a triplet of atom is calculated only if all 3 distances +:math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` between the 3 atoms satisfy +:math:`r_{IJ} < \text{cutoff}`. In addition, the product of the 3 distances +:math:`r_{12} r_{23} r_{31} < \text{cutoff_triple}^3` is required, which +excludes from calculation the triplets with small contribution to the +interaction. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the restart files read by the :doc:`read_restart ` commands: -* K = atom type of the third atom (1 to Ntypes) -* nu = prefactor (energy/distance\^9 units) +* :math:`K` = atom type of the third atom (1 to :math:`N_{\text{types}}`) +* :math:`\nu` = prefactor (energy/distance\^9 units) -K can be specified in one of two ways. An explicit numeric value can -be used, as in the 2nd example above. J <= K is required. LAMMPS -sets the coefficients for the other 5 symmetric interactions to the -same values. E.g. if I = 1, J = 2, K = 3, then these 6 values are set -to the specified nu: nu123, nu132, nu213, nu231, nu312, nu321. This -enforces the symmetry discussed above. +:math:`K` can be specified in one of two ways. An explicit numeric value can +be used, as in the 2nd example above. :math:`J \leq K` is required. LAMMPS +sets the coefficients for the other 5 symmetric interactions to the same +values. E.g. if :math:`I = 1`, :math:`J = 2`, :math:`K = 3`, then these 6 +values are set to the specified :math:`\nu`: :math:`\nu_{123}`, +:math:`\nu_{132}`, :math:`\nu_{213}`, :math:`\nu_{231}`, :math:`\nu_{312}`, +:math:`\nu_{321}`. This enforces the symmetry discussed above. A wildcard asterisk can be used for K to set the coefficients for multiple triplets of atom types. This takes the form "\*" or "\*n" or -"n\*" or "m\*n". If N = the number of atom types, then an asterisk with -no numeric values means all types from 1 to N. A leading asterisk -means all types from 1 to n (inclusive). A trailing asterisk means -all types from n to N (inclusive). A middle asterisk means all types -from m to n (inclusive). Note that only type triplets with J <= K are -considered; if asterisks imply type triplets where K < J, they are +"n\*" or "m\*n". If :math:`N` equals the number of atom types, then an asterisk with +no numeric values means all types from 1 to :math:`N`. A leading asterisk +means all types from 1 to :math:`n` (inclusive). A trailing asterisk means +all types from :math:`n` to :math:`N` (inclusive). A middle asterisk means all types +from :math:`m` to :math:`n` (inclusive). Note that only type triplets with :math:`J \leq K` are +considered; if asterisks imply type triplets where :math:`K < J`, they are ignored. -Note that a pair\_coeff command can override a previous setting for the -same I,J,K triplet. For example, these commands set nu for all I,J.K -triplets, then overwrite nu for just the I,J,K = 2,3,4 triplet: +Note that a pair_coeff command can override a previous setting for the +same :math:`I,J,K` triplet. For example, these commands set :math:`\nu` for all :math:`I,J.K` +triplets, then overwrite nu for just the :math:`I,J,K = 2,3,4` triplet: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* \* 0.25 + pair_coeff * * * 0.25 pair_coeff 2 3 4 0.1 Note that for a simulation with a single atom type, only a single entry is required, e.g. -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 0.25 -For a simulation with two atom types, four pair\_coeff commands will +For a simulation with two atom types, four pair_coeff commands will specify all possible nu values: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 pair_coeff 1 2 2 nu3 pair_coeff 2 2 2 nu4 -For a simulation with three atom types, ten pair\_coeff commands will +For a simulation with three atom types, ten pair_coeff commands will specify all possible nu values: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 @@ -133,12 +137,12 @@ specify all possible nu values: pair_coeff 2 3 3 nu9 pair_coeff 3 3 3 nu10 -By default the nu value for all triplets is set to 0.0. Thus it is -not required to provide pair\_coeff commands that enumerate triplet -interactions for all K types. If some I,J,K combination is not +By default the :math:`\nu` value for all triplets is set to 0.0. Thus it is +not required to provide pair_coeff commands that enumerate triplet +interactions for all :math:`K` types. If some :math:`I,J,K` combination is not specified, then there will be no 3-body ATM interactions for that combination and all its permutations. However, as with all pair -styles, it is required to specify a pair\_coeff command for all I,J +styles, it is required to specify a pair_coeff command for all :math:`I,J` combinations, else an error will result. @@ -150,16 +154,16 @@ combinations, else an error will result. This pair styles do not support the :doc:`pair_modify ` mix, shift, table, and tail options. -This pair style writes its information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need -to be specified in an input script that reads a restart file. -However, if the *atm* potential is used in combination with other -potentials using the :doc:`pair_style hybrid/overlay ` -command then pair\_coeff commands need to be re-specified -in the restart input script. +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be specified +in an input script that reads a restart file. However, if the *atm* potential +is used in combination with other potentials using the :doc:`pair_style +hybrid/overlay ` command then pair_coeff commands need to be +re-specified in the restart input script. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the -*inner*\ , *middle*\ , *outer* keywords. +*inner* , *middle* , *outer* keywords. ---------- From e952bcb5ac0b553ae339c95521d9fe7119ed377e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 8 Feb 2020 20:09:40 +0100 Subject: [PATCH 018/187] Fix pdf build of pair_atm docs --- doc/src/pair_atm.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_atm.rst b/doc/src/pair_atm.rst index aff3692e49..c8c4edeb54 100644 --- a/doc/src/pair_atm.rst +++ b/doc/src/pair_atm.rst @@ -61,7 +61,7 @@ command as in the example above. The potential for a triplet of atom is calculated only if all 3 distances :math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` between the 3 atoms satisfy :math:`r_{IJ} < \text{cutoff}`. In addition, the product of the 3 distances -:math:`r_{12} r_{23} r_{31} < \text{cutoff_triple}^3` is required, which +:math:`r_{12} r_{23} r_{31}` < cutoff_triple :math:`^3` is required, which excludes from calculation the triplets with small contribution to the interaction. From c8034d19c4d4599e01ec4a034e53264032386785 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Feb 2020 16:21:19 -0500 Subject: [PATCH 019/187] fix up remaining computes for embedded math and a few other issues --- doc/Makefile | 3 + doc/src/Eqs/compute_msd_nongauss.jpg | Bin 7277 -> 0 bytes doc/src/Eqs/compute_msd_nongauss.tex | 9 -- doc/src/Eqs/compute_saed1.jpg | Bin 1471 -> 0 bytes doc/src/Eqs/compute_saed1.tex | 10 -- doc/src/Eqs/compute_saed2.jpg | Bin 4911 -> 0 bytes doc/src/Eqs/compute_saed2.tex | 9 -- doc/src/Eqs/compute_saed3.jpg | Bin 7048 -> 0 bytes doc/src/Eqs/compute_saed3.tex | 10 -- doc/src/Eqs/compute_sna_atom1.jpg | Bin 19001 -> 0 bytes doc/src/Eqs/compute_sna_atom1.tex | 11 --- doc/src/Eqs/compute_sna_atom2.jpg | Bin 17114 -> 0 bytes doc/src/Eqs/compute_sna_atom2.tex | 11 --- doc/src/Eqs/compute_sna_atom3.jpg | Bin 19644 -> 0 bytes doc/src/Eqs/compute_sna_atom3.tex | 16 --- doc/src/Eqs/compute_sna_atom4.jpg | Bin 35933 -> 0 bytes doc/src/Eqs/compute_sna_atom4.tex | 14 --- doc/src/Eqs/compute_sna_atom5.jpg | Bin 14734 -> 0 bytes doc/src/Eqs/compute_sna_atom5.tex | 12 --- doc/src/Eqs/compute_sna_atom6.jpg | Bin 17274 -> 0 bytes doc/src/Eqs/compute_sna_atom6.tex | 12 --- doc/src/Eqs/hexorder.jpg | Bin 16870 -> 0 bytes doc/src/Eqs/hexorder.tex | 8 -- doc/src/Eqs/orientorder.jpg | Bin 34695 -> 0 bytes doc/src/Eqs/orientorder.tex | 12 --- doc/src/Eqs/pressure.jpg | Bin 4333 -> 0 bytes doc/src/Eqs/pressure.tex | 9 -- doc/src/Eqs/pressure_tensor.jpg | Bin 5457 -> 0 bytes doc/src/Eqs/pressure_tensor.tex | 10 -- doc/src/Eqs/ptm_rmsd.jpg | Bin 6833 -> 0 bytes doc/src/Eqs/ptm_rmsd.tex | 21 ---- doc/src/compute_hexorder_atom.rst | 33 ++++--- doc/src/compute_msd_nongauss.rst | 6 +- doc/src/compute_orientorder_atom.rst | 72 +++++++------- doc/src/compute_pressure.rst | 13 ++- doc/src/compute_ptm_atom.rst | 7 +- doc/src/compute_saed.rst | 140 +++++++++++++++++++++------ doc/src/compute_sna_atom.rst | 42 +++++--- doc/src/set.rst | 2 +- 39 files changed, 218 insertions(+), 274 deletions(-) delete mode 100644 doc/src/Eqs/compute_msd_nongauss.jpg delete mode 100644 doc/src/Eqs/compute_msd_nongauss.tex delete mode 100644 doc/src/Eqs/compute_saed1.jpg delete mode 100644 doc/src/Eqs/compute_saed1.tex delete mode 100644 doc/src/Eqs/compute_saed2.jpg delete mode 100644 doc/src/Eqs/compute_saed2.tex delete mode 100644 doc/src/Eqs/compute_saed3.jpg delete mode 100644 doc/src/Eqs/compute_saed3.tex delete mode 100644 doc/src/Eqs/compute_sna_atom1.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom1.tex delete mode 100644 doc/src/Eqs/compute_sna_atom2.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom2.tex delete mode 100644 doc/src/Eqs/compute_sna_atom3.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom3.tex delete mode 100644 doc/src/Eqs/compute_sna_atom4.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom4.tex delete mode 100644 doc/src/Eqs/compute_sna_atom5.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom5.tex delete mode 100644 doc/src/Eqs/compute_sna_atom6.jpg delete mode 100644 doc/src/Eqs/compute_sna_atom6.tex delete mode 100644 doc/src/Eqs/hexorder.jpg delete mode 100644 doc/src/Eqs/hexorder.tex delete mode 100644 doc/src/Eqs/orientorder.jpg delete mode 100644 doc/src/Eqs/orientorder.tex delete mode 100644 doc/src/Eqs/pressure.jpg delete mode 100644 doc/src/Eqs/pressure.tex delete mode 100644 doc/src/Eqs/pressure_tensor.jpg delete mode 100644 doc/src/Eqs/pressure_tensor.tex delete mode 100644 doc/src/Eqs/ptm_rmsd.jpg delete mode 100644 doc/src/Eqs/ptm_rmsd.tex diff --git a/doc/Makefile b/doc/Makefile index 82c099ff70..2b2dedfb61 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -75,8 +75,11 @@ html: $(ANCHORCHECK) @rm -rf html/_sources @rm -rf html/PDF @rm -rf html/USER + @rm -rf html/JPG @cp -r src/PDF html/PDF @cp -r src/USER html/USER + @mkdir -p html/JPG + @cp -v `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: 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a/doc/src/Eqs/pressure_tensor.tex +++ /dev/null @@ -1,10 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} + - \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V} -$$ - -\end{document} diff --git a/doc/src/Eqs/ptm_rmsd.jpg b/doc/src/Eqs/ptm_rmsd.jpg deleted file mode 100644 index 2d20da706ef61194305123d5673042d2318aec23..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6833 zcmcI|cT`l(vhSV&hKw^XGo&Hs%#fqxoQ51lvSbMolnjF8oIwdHS)za5O1Hr<^1%vQz76H6}_@FC20KhR8O$Go^ zozyL9G!5Uqfd12gv#APx(IQAR2mmlIigufmL=}i*G6k^0$*uvnG~@wq2+blMh)F8X^aq>*+dx*%ZwmVfS-%f18vZ|bCcXd*IE9mlsI)t~Jo7i*A z8tdJW1Eb&m@HXjK97_CPySLRzEInds77*TSHoI*|kr)RX{c{7*uJmOUT`b3D%*|5; zH$?__g>!lUfSlv>li?^oF>a(*Py%uM>R$~(Js+aWcKkEb{!y2}?N(8M?$&S|Pyh_V z27w{B*88Ukz{bG>Zr_mzVJM6gPA^M_!DSZV|F;!EIN(1QI#%DDYb>mlJR=ePaAOMH z|98?zwtn`{g^Kmrj^1;)71^}vmG8v7bD%&fkL>$V^R>`=n^Hcu?rSUBDEzvYbD;}3OT|y*FF80E1V)sxNgVzv%k%Mrsjv{Y~nJp 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z2UB*RmyaX@Z1F8;>B&4tkP`d&PZGK~zs6QHj(H#VvKYuq!g}IZDwAl>Qy*<^c?d$H zJVSAfg_zOE-3J#KA`x7C7fx+q=c)*SWQC`rF_1ki$e>u~w?9rgnS!duvz%+Zp@Pq; zgp937%H!A=H}@;HiY!~fHL|xi_ke@}Bc3S%u__4tATXi4t4}#a{&hl32<+qc+ZAKd zTA;p7cdkuN)pG;bFkP0`AThX&!qO2}Ii{X{)mVest7-C5k`wJw5Kz-0X(E#a8&#+y z0Pr)BrLDXzdRCOhE&j+c#()=vITq{^E!7o`xEq>I!P?mP;h@U;NI=2OhqIK7<~+6^ ztQ59axOp~B5nl?dq%Z!^?ITgbHrU<<7*7W*0$g+R<-B z%oIu9GtgXfa`|SdYsDtWJ?(kUT9*&G&`%L2Lq=$s&zeO;=W?E-tP%1v+AwKl%6!wWo}lLg7hcEDo9V1?090CY zKj}b>Je` as a way to detect -hexagonal symmetry in two-dimensional systems. For each atom, *qn* +hexagonal symmetry in two-dimensional systems. For each atom, :math:`q_n` is a complex number (stored as two real numbers) defined as follows: -.. image:: Eqs/hexorder.jpg - :align: center +.. math:: + + q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\bf r}_{ij})} + where the sum is over the *nnn* nearest neighbors -of the central atom. The angle theta -is formed by the bond vector rij and the *x* axis. theta is calculated -only using the *x* and *y* components, whereas the distance from the +of the central atom. The angle :math:`\theta` +is formed by the bond vector :math:`r_{ij}` and the *x* axis. +:math:`\theta` is calculated only using the *x* and *y* components, +whereas the distance from the central atom is calculated using all three *x*\ , *y*\ , and *z* components of the bond vector. Neighbor atoms not in the group @@ -60,22 +63,22 @@ the maximum allowable value, is the cutoff specified by the pair style. The optional keyword *nnn* defines the number of nearest -neighbors used to calculate *qn*\ . The default value is 6. +neighbors used to calculate :math:`q_n`. The default value is 6. If the value is NULL, then all neighbors up to the distance cutoff are used. The optional keyword *degree* sets the degree *n* of the order parameter. The default value is 6. For a perfect hexagonal lattice with *nnn* = 6, -*q*\ 6 = exp(6 i phi) for all atoms, where the constant 0 < phi < pi/3 +:math:`q_6 = e^{6 i \phi}` for all atoms, where the constant :math:`0 < \phi < \frac{\pi}{3}` depends only on the orientation of the lattice relative to the *x* axis. In an isotropic liquid, local neighborhoods may still exhibit weak hexagonal symmetry, but because the orientational correlation -decays quickly with distance, the value of phi will be different for -different atoms, and so when *q*\ 6 is averaged over all the atoms -in the system, \|<\ *q*\ 6>\| << 1. +decays quickly with distance, the value of :math:`\phi` will be different for +different atoms, and so when :math:`q_6` is averaged over all the atoms +in the system, :math:`| \left< q_6 \right> | << 1`. -The value of *qn* is set to zero for atoms not in the +The value of :math:`q_n` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff. @@ -102,8 +105,8 @@ too frequently. **Output info:** This compute calculates a per-atom array with 2 columns, giving the -real and imaginary parts *qn*\ , a complex number restricted to the -unit disk of the complex plane i.e. Re(\ *qn*\ )\^2 + Im(\ *qn*\ )\^2 <= 1 . +real and imaginary parts :math:`q_n`, a complex number restricted to the +unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst index 180b922097..8168d25ca6 100644 --- a/doc/src/compute_msd_nongauss.rst +++ b/doc/src/compute_msd_nongauss.rst @@ -46,8 +46,10 @@ dz\*dz)\*(dx\*dx + dy\*dy + dz\*dz), summed and averaged over atoms in the group. The 3rd component is the nonGaussian diffusion parameter NGP = 3\*drfourth/(5\*drsquared\*drsquared), i.e. -.. image:: Eqs/compute_msd_nongauss.jpg - :align: center +.. math:: + + NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1 + The NGP is a commonly used quantity in studies of dynamical heterogeneity. Its minimum theoretical value (-0.4) occurs when all diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 401f6b46a2..b864db82a7 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -42,23 +42,25 @@ Description """"""""""" Define a computation that calculates a set of bond-orientational -order parameters *Ql* for each atom in a group. These order parameters +order parameters :math:`Q_l` for each atom in a group. These order parameters were introduced by :ref:`Steinhardt et al. ` as a way to characterize the local orientational order in atomic structures. -For each atom, *Ql* is a real number defined as follows: +For each atom, :math:`Q_l` is a real number defined as follows: -.. image:: Eqs/orientorder.jpg - :align: center +.. math:: + + \bar{Y}_{lm} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) \\ + Q_l = & \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}} The first equation defines the spherical harmonic order parameters. These are complex number components of the 3D analog of the 2D order -parameter *qn*\ , which is implemented as LAMMPS compute +parameter :math:`q_n`, which is implemented as LAMMPS compute :doc:`hexorder/atom `. The summation is over the *nnn* nearest neighbors of the central atom. The angles theta and phi are the standard spherical polar angles -defining the direction of the bond vector *rij*\ . -The second equation defines *Ql*\ , which is a +defining the direction of the bond vector :math:`r_{ij}`. +The second equation defines :math:`Q_l`, which is a rotationally invariant non-negative amplitude obtained by summing over all the components of degree *l*\ . @@ -68,42 +70,45 @@ the maximum allowable value, is the cutoff specified by the pair style. The optional keyword *nnn* defines the number of nearest -neighbors used to calculate *Ql*\ . The default value is 12. +neighbors used to calculate :math:`Q_l`. The default value is 12. If the value is NULL, then all neighbors up to the specified distance cutoff are used. The optional keyword *degrees* defines the list of order parameters to be computed. The first argument *nlvalues* is the number of order parameters. This is followed by that number of non-negative integers giving the -degree of each order parameter. Because *Q*\ 2 and all odd-degree order +degree of each order parameter. Because :math:`Q_2` and all odd-degree order parameters are zero for atoms in cubic crystals (see -:ref:`Steinhardt `), the default order parameters are *Q*\ 4, -*Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12. For the FCC crystal with *nnn* =12, *Q*\ 4 -= sqrt(7/3)/8 = 0.19094.... The numerical values of all order -parameters up to *Q*\ 12 for a range of commonly encountered -high-symmetry structures are given in Table I of :ref:`Mickel et al. `, and these can be reproduced with this compute +:ref:`Steinhardt `), the default order parameters are :math:`Q_4`, +:math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`. For the FCC +crystal with *nnn* =12, :math:`Q_4 = \sqrt{\frac{7}{192}} = 0.19094...`. +The numerical values of all order +parameters up to :math:`Q_12` for a range of commonly encountered +high-symmetry structures are given in Table I of :ref:`Mickel et al. `, +and these can be reproduced with this compute. -The optional keyword *wl* will output the third-order invariants *Wl* +The optional keyword *wl* will output the third-order invariants :math:`W_l` (see Eq. 1.4 in :ref:`Steinhardt `) for the same degrees as -for the *Ql* parameters. For the FCC crystal with *nnn* =12, -*W*\ 4 = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... +for the :math:`Q_l` parameters. For the FCC crystal with *nnn* =12, +:math:`W_4` = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... The optional keyword *wl/hat* will output the normalized third-order -invariants *Wlhat* (see Eq. 2.2 in :ref:`Steinhardt `) -for the same degrees as for the *Ql* parameters. For the FCC crystal -with *nnn* =12, *W*\ 4hat = -7/3\*sqrt(2/429) = -0.159317...The numerical -values of *Wlhat* for a range of commonly encountered high-symmetry +invariants :math:`\hat{W}_l` (see Eq. 2.2 in :ref:`Steinhardt `) +for the same degrees as for the :math:`Q_l` parameters. For the FCC crystal +with *nnn* =12, :math:`\hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} = -0.159317...` +The numerical +values of :math:`\hat{W}_l` for a range of commonly encountered high-symmetry structures are given in Table I of :ref:`Steinhardt `, and these can be reproduced with this keyword. The optional keyword *components* will output the components of the -normalized complex vector *Ybar\_lm* of degree *ldegree*\ , which must be +normalized complex vector :math:`\bar{Y}_{lm}` of degree *ldegree*\ , which must be explicitly included in the keyword *degrees*\ . This option can be used in conjunction with :doc:`compute coord\_atom ` to calculate the ten Wolde's criterion to identify crystal-like particles, as discussed in :ref:`ten Wolde `. -The value of *Ql* is set to zero for atoms not in the +The value of :math:`Q_l` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. @@ -130,19 +135,19 @@ too frequently. **Output info:** This compute calculates a per-atom array with *nlvalues* columns, -giving the *Ql* values for each atom, which are real numbers on the -range 0 <= *Ql* <= 1. +giving the :math:`Q_l` values for each atom, which are real numbers on the +range :math:`0 <= Q_l <= 1`. -If the keyword *wl* is set to yes, then the *Wl* values for each +If the keyword *wl* is set to yes, then the :math:`W_l` values for each atom will be added to the output array, which are real numbers. -If the keyword *wl/hat* is set to yes, then the *Wl\_hat* +If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_l` values for each atom will be added to the output array, which are real numbers. If the keyword *components* is set, then the real and imaginary parts -of each component of (normalized) *Ybar\_lm* will be added to the -output array in the following order: Re(*Ybar\_-m*) Im(*Ybar\_-m*) -Re(*Ybar\_-m+1*) Im(*Ybar\_-m+1*) ... Re(*Ybar\_m*) Im(*Ybar\_m*). This +of each component of (normalized) :math:`\bar{Y}_{lm}` will be added to the +output array in the following order: :math:`Re(\bar{Y}_{-m}) Im(\bar{Y}_{-m}) +Re(\bar{Y}_{-m+1}) Im(\bar{Y}_{-m+1}) ... Re(\bar{Y}_m) Im(\bar{Y}_m)`. This way, the per-atom array will have a total of *nlvalues*\ +2\*(2\ *l*\ +1) columns. @@ -163,7 +168,7 @@ Default """"""" The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, -*degrees* = 5 4 6 8 10 12 i.e. *Q*\ 4, *Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12, +*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, *wl* = no, *wl/hat* = no, and *components* off @@ -172,21 +177,16 @@ The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, .. _Steinhardt: - - **(Steinhardt)** P. Steinhardt, D. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983). .. _Mickel: - - **(Mickel)** W. Mickel, S. C. Kapfer, G. E. Schroeder-Turkand, K. Mecke, J. Chem. Phys. 138, 044501 (2013). .. _tenWolde2: - **(tenWolde)** P. R. ten Wolde, M. J. Ruiz-Montero, D. Frenkel, J. Chem. Phys. 104, 9932 (1996). diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index c6530ed11e..ed3b90c8e1 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -37,8 +37,10 @@ of atoms via the :doc:`compute reduce ` command. The pressure is computed by the formula -.. image:: Eqs/pressure.jpg - :align: center +.. math:: + + P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV} + where N is the number of atoms in the system (see discussion of DOF below), Kb is the Boltzmann constant, T is the temperature, d is the @@ -62,8 +64,11 @@ ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components the first term uses components of the kinetic energy tensor and the second term uses components of the virial tensor: -.. image:: Eqs/pressure_tensor.jpg - :align: center +.. math:: + + P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} + + \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V} + If no extra keywords are listed, the entire equations above are calculated. This includes a kinetic energy (temperature) term and the diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index e7667adae9..1b5066e473 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -62,8 +62,11 @@ to identify potential structure matches. Next, the deviation is computed betwee local structure (in the simulation) and a template of the ideal lattice structure. The deviation is calculated as: -.. image:: Eqs/ptm_rmsd.jpg - :align: center +.. math:: + + \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N} + {\left|\left| s[\vec{u_i} - \overline{\mathbf{u}}] - \mathbf{Q} \vec{v_i} \right|\right|}^2} + Here, u and v contain the coordinates of the local and ideal structures respectively, s is a scale factor, and Q is a rotation. The best match is identified by the diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst index 9b4067043f..2a9c05f218 100644 --- a/doc/src/compute_saed.rst +++ b/doc/src/compute_saed.rst @@ -59,14 +59,14 @@ radiation of wavelength lambda. The electron diffraction intensity I at each reciprocal lattice point is computed from the structure factor F using the equations: -.. image:: Eqs/compute_saed1.jpg - :align: center +.. math:: -.. image:: Eqs/compute_saed2.jpg - :align: center + I = & \frac{F^{*}F}{N} \\ + F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k} \cdot \mathbf{r}_j) -Here, K is the location of the reciprocal lattice node, rj is the -position of each atom, fj are atomic scattering factors. + +Here, K is the location of the reciprocal lattice node, :math:`r_j` is the +position of each atom, :math:`f_j` are atomic scattering factors. Diffraction intensities are calculated on a three-dimensional mesh of reciprocal lattice nodes. The mesh spacing is defined either (a) by @@ -119,33 +119,117 @@ for each atom type (type1 type2 ... typeN) and angle of diffraction. The analytic approximation is computed using the formula :ref:`(Brown) `: -.. image:: Eqs/compute_saed3.jpg - :align: center +.. math:: + + f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{5} + a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right ) + Coefficients parameterized by :ref:`(Fox) ` are assigned for each atom type designating the chemical symbol and charge of each atom type. Valid chemical symbols for compute saed are: -H: He: Li: Be: B: -C: N: O: F: Ne: -Na: Mg: Al: Si: P: -S: Cl: Ar: K: Ca: -Sc: Ti: V: Cr: Mn: -Fe: Co: Ni: Cu: Zn: -Ga: Ge: As: Se: Br: -Kr: Rb: Sr: Y: Zr: -Nb: Mo: Tc: Ru: Rh: -Pd: Ag: Cd: In: Sn: -Sb: Te: I: Xe: Cs: -Ba: La: Ce: Pr: Nd: -Pm: Sm: Eu: Gd: Tb: -Dy: Ho: Er: Tm: Yb: -Lu: Hf: Ta: W: Re: -Os: Ir: Pt: Au: Hg: -Tl: Pb: Bi: Po: At: -Rn: Fr: Ra: Ac: Th: -Pa: U: Np: Pu: Am: -Cm: Bk: Cf:tb(c=5,s=:) +.. table_from_list:: + :columns: 20 + + * H + * He + * Li + * Be + * B + * C + * N + * O + * F + * Ne + * Na + * Mg + * Al + * Si + * P + * S + * Cl + * Ar + * K + * Ca + * Sc + * Ti + * V + * Cr + * Mn + * Fe + * Co + * Ni + * Cu + * Zn + * Ga + * Ge + * As + * Se + * Br + * Kr + * Rb + * Sr + * Y + * Zr + * Nb + * Mo + * Tc + * Ru + * Rh + * Pd + * Ag + * Cd + * In + * Sn + * Sb + * Te + * I + * Xe + * Cs + * Ba + * La + * Ce + * Pr + * Nd + * Pm + * Sm + * Eu + * Gd + * Tb + * Dy + * Ho + * Er + * Tm + * Yb + * Lu + * Hf + * Ta + * W + * Re + * Os + * Ir + * Pt + * Au + * Hg + * Tl + * Pb + * Bi + * Po + * At + * Rn + * Fr + * Ra + * Ac + * Th + * Pa + * U + * Np + * Pu + * Am + * Cm + * Bk + * Cf If the *echo* keyword is specified, compute saed will provide extra reporting information to the screen. diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index be3deaf36a..80a795e114 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -82,8 +82,10 @@ onto the 3-sphere, the surface of the unit ball in a four-dimensional space. The radial distance *r* within *R\_ii'* is mapped on to a third polar angle *theta0* defined by, -.. image:: Eqs/compute_sna_atom1.jpg - :align: center +.. math:: + + \theta_0 = {\tt rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi + In this way, all possible neighbor positions are mapped on to a subset of the 3-sphere. Points south of the latitude *theta0max=rfac0\*Pi* @@ -101,8 +103,10 @@ radial distance. Expanding this density function as a generalized Fourier series in the basis functions, we can write each Fourier coefficient as -.. image:: Eqs/compute_sna_atom2.jpg - :align: center +.. math:: + + u^j_{m,m'} = U^j_{m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{f_c(r_{ii'}) w_{i'} U^j_{m,m'}(\theta_0,\theta,\phi)} + The *w\_i'* neighbor weights are dimensionless numbers that are chosen to distinguish atoms of different types, while the central atom is @@ -110,8 +114,11 @@ arbitrarily assigned a unit weight. The function *fc(r)* ensures that the contribution of each neighbor atom goes smoothly to zero at *R\_ii'*: -.. image:: Eqs/compute_sna_atom4.jpg - :align: center +.. math:: + + f_c(r) = & \frac{1}{2}(\cos(\pi \frac{r-r_{min0}}{R_{ii'}-r_{min0}}) + 1), r \leq R_{ii'} \\ + = & 0, r > R_{ii'} + The expansion coefficients *u\^j\_m,m'* are complex-valued and they are not directly useful as descriptors, because they are not invariant @@ -119,8 +126,15 @@ under rotation of the polar coordinate frame. However, the following scalar triple products of expansion coefficients can be shown to be real-valued and invariant under rotation :ref:`(Bartok) `. -.. image:: Eqs/compute_sna_atom3.jpg - :align: center +.. math:: + + B_{j_1,j_2,j} = + \sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^j_{m,m'})^* + H {\scriptscriptstyle \begin{array}{l} {j} {m} {m'} \\ + {j_1} {m_1} {m'_1} \\ + {j_2} {m_2} {m'_2} \end{array}} + u^{j_1}_{m_1,m'_1} u^{j_2}_{m_2,m'_2} + The constants *H\^jmm'\_j1m1m1'\_j2m2m2'* are coupling coefficients, analogous to Clebsch-Gordan coefficients for rotations on the @@ -138,8 +152,10 @@ atom. Compute *snad/atom* calculates the derivative of the bispectrum components summed separately for each atom type: -.. image:: Eqs/compute_sna_atom5.jpg - :align: center +.. math:: + + -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial {\bf r}_i} + The sum is over all atoms *i'* of atom type *I*\ . For each atom *i*\ , this compute evaluates the above expression for each direction, each @@ -149,8 +165,10 @@ for a detailed explanation. Compute *snav/atom* calculates the virial contribution due to the derivatives: -.. image:: Eqs/compute_sna_atom6.jpg - :align: center +.. math:: + + -{\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i} + Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom *i*\ , this compute evaluates the above expression for each of the six diff --git a/doc/src/set.rst b/doc/src/set.rst index 8214ce8ba9..c633587b25 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -235,7 +235,7 @@ that a particular atom is changed or not changed, regardless of how many processors are being used. This keyword does not allow use of an atom-style variable. -Keywords *type/ratio* and *type/subset" also set the atom type for a +Keywords *type/ratio* and *type/subset* also set the atom type for a fraction of the selected atoms. The actual number of atoms changed will be exactly the requested number. For *type/ratio* the specified fraction (0 <= *fraction* <= 1) determines the number. For From ec3e687b0c07ccb7a36f4136a2341dd0c88d82c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Feb 2020 16:22:23 -0500 Subject: [PATCH 020/187] fix bug in set type/ratio when operating on subsets --- src/set.cpp | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/set.cpp b/src/set.cpp index 9807b07ea4..d61ffae6ae 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1084,13 +1084,18 @@ void Set::setrandom(int keyword) ranmars->select_subset(nsubset,count,flag,work); // change types of selected atoms + // flag vecftor from select_subset() is only for eligible atoms count = 0; - for (i = 0; i < nlocal; i++) - if (select[i] && flag[i]) { + int eligible = 0; + for (i = 0; i < nlocal; i++) { + if (!select[i]) continue; + if (flag[eligible]) { atom->type[i] = newtype; count++; } + eligible++; + } // clean up From 23b7adc9b2698406ac4aacacc935673c0dbdc6a5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 00:06:41 -0500 Subject: [PATCH 021/187] we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set --- src/modify.cpp | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/modify.cpp b/src/modify.cpp index 101540f786..3dddd3f085 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -50,6 +50,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp) n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0; n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0; n_min_post_force = n_min_energy = 0; + n_timeflag = -1; fix = NULL; fmask = NULL; @@ -1283,6 +1284,14 @@ void Modify::clearstep_compute() void Modify::addstep_compute(bigint newstep) { + // If we are called before the first run init, n_timeflag is not yet + // initialized, thus defer to addstep_compute_all() instead + + if (n_timeflag < 0) { + addstep_compute_all(newstep); + return; + } + for (int icompute = 0; icompute < n_timeflag; icompute++) if (compute[list_timeflag[icompute]]->invoked_flag) compute[list_timeflag[icompute]]->addstep(newstep); From ed9c8b4ea0df6ee9d9a19545bb3ac11479a821ef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 00:30:09 -0500 Subject: [PATCH 022/187] reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs --- src/modify.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/modify.cpp b/src/modify.cpp index 3dddd3f085..864bc8f2b4 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -527,6 +527,11 @@ void Modify::thermo_energy_atom(int nlocal, double *energy) void Modify::post_run() { for (int i = 0; i < nfix; i++) fix[i]->post_run(); + + // must reset this to its default value, since computes may be added + // or removed between runs and with this change we will redirect any + // calls to addstep_compute() to addstep_compute_all() instead. + n_timeflag = -1; } /* ---------------------------------------------------------------------- From 002fff95c6361b2f6f5d1c6aa3acf306edcfda46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 11:07:55 +0100 Subject: [PATCH 023/187] copy large target image files only once --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index 2b2dedfb61..7fba611361 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -79,7 +79,7 @@ html: $(ANCHORCHECK) @cp -r src/PDF html/PDF @cp -r src/USER html/USER @mkdir -p html/JPG - @cp -v `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,'` html/JPG/ + @cp `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html/JPG/ @rm -rf html/PDF/.[sg]* @rm -rf html/USER/.[sg]* @rm -rf html/USER/*/.[sg]* From 3314b4853e786ad3998c374f5be399ec48c029ff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 11:26:29 +0100 Subject: [PATCH 024/187] convert compute xrd to use embedded math --- doc/src/Eqs/compute_xrd1.jpg | Bin 2363 -> 0 bytes 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The x-ray diffraction intensity, I, at each reciprocal lattice point, k, is computed from the structure factor, F, using the equations: -.. image:: Eqs/compute_xrd1.jpg - :align: center +.. math:: -.. image:: Eqs/compute_xrd2.jpg - :align: center + I = & Lp(\theta)\frac{F^{*}F}{N} \\ + F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\ + Lp(\theta) = & \frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)} \\ + \frac{sin(\theta)}{\lambda} = & \frac{\left | \mathbf{k} \right |}{2} -.. image:: Eqs/compute_xrd3.jpg - :align: center - -.. image:: Eqs/compute_xrd4.jpg - :align: center - -Here, K is the location of the reciprocal lattice node, rj is the -position of each atom, fj are atomic scattering factors, LP is the -Lorentz-polarization factor, and theta is the scattering angle of +Here, K is the location of the reciprocal lattice node, :math:`r_j` is the +position of each atom, :math:`f_j` are atomic scattering factors, *Lp* is the +Lorentz-polarization factor, and :math:`\theta` is the scattering angle of diffraction. The Lorentz-polarization factor can be turned off using the optional *LP* keyword. @@ -114,8 +109,10 @@ for each atom type (type1 type2 ... typeN) and angle of diffraction. The analytic approximation is computed using the formula :ref:`(Colliex) `: -.. image:: Eqs/compute_xrd5.jpg - :align: center +.. math:: + + f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4} + a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c Coefficients parameterized by :ref:`(Peng) ` are assigned for each atom type designating the chemical symbol and charge of each atom From 440f3b9492598fcbca4ff8252a2cd204acc28f3b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 14:54:54 +0100 Subject: [PATCH 025/187] correct for typo in txt style markup --- doc/src/compute_sna_atom.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 80a795e114..6da3ab45ea 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -251,7 +251,7 @@ ordered in which they are listed. file. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. -;line +---------- **Output info:** From 6d5c001b61ee7afbaa3c3a0118ca4ff1ef8575bd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 14:57:31 +0100 Subject: [PATCH 026/187] delete no longer used equations --- doc/src/Eqs/cnp_cutoff.jpg | Bin 13431 -> 0 bytes doc/src/Eqs/cnp_cutoff.tex | 14 -------------- doc/src/Eqs/compute_dpd.jpg | Bin 21381 -> 0 bytes doc/src/Eqs/compute_dpd.tex | 13 ------------- doc/src/Eqs/compute_fep_bar.jpg | Bin 18106 -> 0 bytes doc/src/Eqs/compute_fep_bar.tex | 7 ------- doc/src/Eqs/compute_fep_fdti.jpg | Bin 15544 -> 0 bytes doc/src/Eqs/compute_fep_fdti.tex | 10 ---------- doc/src/Eqs/compute_fep_fep.jpg | Bin 18055 -> 0 bytes doc/src/Eqs/compute_fep_fep.tex | 9 --------- doc/src/Eqs/compute_fep_lambda.jpg | Bin 10511 -> 0 bytes doc/src/Eqs/compute_fep_lambda.tex | 10 ---------- doc/src/Eqs/compute_fep_ti.jpg | Bin 18149 -> 0 bytes doc/src/Eqs/compute_fep_ti.tex | 10 ---------- doc/src/Eqs/compute_fep_u.jpg | Bin 9337 -> 0 bytes doc/src/Eqs/compute_fep_u.tex | 7 ------- doc/src/Eqs/compute_fep_vol.jpg | Bin 15209 -> 0 bytes doc/src/Eqs/compute_fep_vol.tex | 9 --------- 18 files changed, 89 deletions(-) delete mode 100644 doc/src/Eqs/cnp_cutoff.jpg delete mode 100644 doc/src/Eqs/cnp_cutoff.tex delete mode 100644 doc/src/Eqs/compute_dpd.jpg delete mode 100644 doc/src/Eqs/compute_dpd.tex delete mode 100644 doc/src/Eqs/compute_fep_bar.jpg delete mode 100644 doc/src/Eqs/compute_fep_bar.tex delete mode 100644 doc/src/Eqs/compute_fep_fdti.jpg delete mode 100644 doc/src/Eqs/compute_fep_fdti.tex delete mode 100644 doc/src/Eqs/compute_fep_fep.jpg delete mode 100644 doc/src/Eqs/compute_fep_fep.tex delete mode 100644 doc/src/Eqs/compute_fep_lambda.jpg delete mode 100644 doc/src/Eqs/compute_fep_lambda.tex delete mode 100644 doc/src/Eqs/compute_fep_ti.jpg delete mode 100644 doc/src/Eqs/compute_fep_ti.tex delete mode 100644 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--git a/doc/src/Eqs/compute_fep_vol.tex b/doc/src/Eqs/compute_fep_vol.tex deleted file mode 100644 index 0301e39788..0000000000 --- a/doc/src/Eqs/compute_fep_vol.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\[ \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - - \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) -\right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} \] - -\end{document} From e4a730d57a2d344c66b3d87c07924ecaf3d262d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 16:14:00 +0100 Subject: [PATCH 027/187] fix bond/react, box/relax, ehex --- doc/src/Eqs/fix_bond_react.jpg | Bin 2427 -> 0 bytes doc/src/Eqs/fix_bond_react.tex | 9 --------- doc/src/Eqs/fix_box_relax1.jpg | Bin 3375 -> 0 bytes doc/src/Eqs/fix_box_relax1.tex | 9 --------- doc/src/Eqs/fix_box_relax2.jpg | Bin 3029 -> 0 bytes doc/src/Eqs/fix_box_relax2.tex | 9 --------- doc/src/Eqs/fix_ehex_eom.jpg | Bin 3272 -> 0 bytes doc/src/Eqs/fix_ehex_eom.tex | 8 -------- doc/src/Eqs/fix_ehex_f.jpg | Bin 10352 -> 0 bytes doc/src/Eqs/fix_ehex_f.tex | 12 ------------ doc/src/fix_bond_react.rst | 10 ++++++---- doc/src/fix_box_relax.rst | 25 +++++++++++++++---------- doc/src/fix_ehex.rst | 15 +++++++++++---- 13 files changed, 32 insertions(+), 65 deletions(-) delete mode 100644 doc/src/Eqs/fix_bond_react.jpg delete mode 100644 doc/src/Eqs/fix_bond_react.tex delete mode 100644 doc/src/Eqs/fix_box_relax1.jpg delete mode 100644 doc/src/Eqs/fix_box_relax1.tex delete mode 100644 doc/src/Eqs/fix_box_relax2.jpg delete mode 100644 doc/src/Eqs/fix_box_relax2.tex delete mode 100644 doc/src/Eqs/fix_ehex_eom.jpg delete mode 100644 doc/src/Eqs/fix_ehex_eom.tex delete mode 100644 doc/src/Eqs/fix_ehex_f.jpg delete mode 100644 doc/src/Eqs/fix_ehex_f.tex diff --git a/doc/src/Eqs/fix_bond_react.jpg b/doc/src/Eqs/fix_bond_react.jpg deleted file mode 100644 index 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\frac{\mathbf g_i}{m_i}. - \end{align*} -\end{document} diff --git a/doc/src/Eqs/fix_ehex_f.jpg b/doc/src/Eqs/fix_ehex_f.jpg deleted file mode 100644 index b74a28d907d1682c3a95ba59cef84f6914ae7eba..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10352 zcmcI~Wl&tr*6t7pkYE9V4-(`hcyM8jOTwRf%EwW^=h-Rs#8vkxnPXRkqOAOIE?7C`k+13WAM z6akO1ad2?3AOA6rA3w&$BgDu10}=v)CxoOVWMrfyq@?7OKq~U*v=pSI)Gw%M>FF66 z8Of=bS(zDFfeefc4;=ske1Q9-Y%DBNzyllr1YiLkVgKVB|Aoi6*f@BP@Ui|p1w8{` z;XJ~6goE=4_wf^aY`{O?#(7MNOZEbfoL?UQIrBRTGfEbL_b$N-y7Av9pU|)>s+or+ zbWsTkfn7rqb75l>5Ay*0fB2UL-13nAe}Zdv1S6S1#v9YCSmKb@a@#&Mrj9?+E2>%q z8?7ocgf!ck&05W;O9_`U4`lC2i)qg4w>}(r0du`q@KU`lbjIq=$pj5|2t(0$i|8NB z%)Ii$g6`|b<4^U02OsFZz>kZo^g%Q2X7OsQ31JGr*`>m>DvqTErHkcTyMd6_ufMIg z8od(JwNGZ}6J~lWt2R%%Sl;xg;P#&w*0nMDYSxXQ9K{A>WI5g%^_Z0S!dz_9Tgu|U zg#MIBSDj@Fse4CCs#D^c4fh#}5e@&vqZn-}{;lASe>#3>(ODF>_dNu-IxC!Szu&>d z$^1`nBH1?aVord@{sr<3bgaiZQW1$Yl#A}Yn~rVCeRE}j=QC%SRHB|r|09%7W#oGv 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znRn1GWz%%wc1XNL$u8|G81lGGoxQ$RnOdlK*y+&q-ohR<^{Hn-NmWo;Cw$0` zX(k9lK?uA!#gpmTZ1cg2(O=+7PTa&V?(Uwj{4!@jtRvHhT<$3zTUEtvyMKJFuDfBK zddO8U1Zh$+9Y27#&Z9*vy%~Hpwcx+3*}DzlT9z@VzvdasDp-v4E+kKhZ5faq95w$f z%l#=g#lns0GVpqa8P^N!CbYtSbw+LQM7Dyc8BC@J;O+5LKHz zwe)*cdH)L56lu6`<1iciuFufs-*ozS|Ba&Qe19srtbrM3VnwO`yp$L`5BjDm9lbHvM{@yPqL7(=l-DEaZG>0O1!E0^It!K{XepN4|D$u D8v-&F diff --git a/doc/src/Eqs/fix_ehex_f.tex b/doc/src/Eqs/fix_ehex_f.tex deleted file mode 100644 index f6ffe1d720..0000000000 --- a/doc/src/Eqs/fix_ehex_f.tex +++ /dev/null @@ -1,12 +0,0 @@ -\documentclass[12pt]{article} -\usepackage{amsmath} -\begin{document} - \begin{equation*} - \mathbf g_i = - \begin{cases} \frac{m_i}{2} \frac{ F_{\Gamma_{k(\mathbf r_i)}}}{ K_{\Gamma_{k(\mathbf r_i)}}} - \left(\mathbf v_i - \mathbf v_{\Gamma_{k(\mathbf r_i)}} \right) & \mbox{$k(\mathbf r_i)> 0$ (inside a reservoir),} \\ - 0 & \mbox{otherwise, } - \end{cases} - \end{equation*} -\end{document} - diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index ec431168b8..14d04009e7 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -374,8 +374,10 @@ reacting molecules. The constraint of type 'arrhenius' imposes an additional reaction probability according to the temperature-dependent Arrhenius equation: -.. image:: Eqs/fix_bond_react.jpg - :align: center +.. math:: + + k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} + The Arrhenius constraint has the following syntax: @@ -385,8 +387,8 @@ The Arrhenius constraint has the following syntax: arrhenius *A* *n* *E_a* *seed* where 'arrhenius' is the required keyword, *A* is the pre-exponential -factor, *n* is the exponent of the temperature dependence, *E\_a* is -the activation energy (:doc:`units ` of energy), and *seed* is a +factor, *n* is the exponent of the temperature dependence, :math:`E_a` +is the activation energy (:doc:`units ` of energy), and *seed* is a random number seed. The temperature is defined as the instantaneous temperature averaged over all atoms in the reaction site, and is calculated in the same manner as for example diff --git a/doc/src/fix_box_relax.rst b/doc/src/fix_box_relax.rst index d915d1a2a0..0c4cad7ad0 100644 --- a/doc/src/fix_box_relax.rst +++ b/doc/src/fix_box_relax.rst @@ -228,23 +228,28 @@ With this fix, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. The overall objective function then is: -.. image:: Eqs/fix_box_relax1.jpg - :align: center +.. math:: -where *U* is the system potential energy, *P*\ \_t is the desired -hydrostatic pressure, *V* and *V*\ \_0 are the system and reference -volumes, respectively. *E*\ \_\ *strain* is the strain energy expression + E = U + P_t \left(V-V_0 \right) + E_{strain} + + +where *U* is the system potential energy, :math:`P_t` is the desired +hydrostatic pressure, :math:`V` and :math:`V_0` are the system and reference +volumes, respectively. :math:`E_{strain}` is the strain energy expression proposed by Parrinello and Rahman :ref:`(Parrinello1981) `. Taking derivatives of *E* w.r.t. the box dimensions, and setting these to zero, we find that at the minimum of the objective function, the global system stress tensor **P** will satisfy the relation: -.. image:: Eqs/fix_box_relax2.jpg - :align: center +.. math:: -where **I** is the identity matrix, **h**\ \_0 is the box dimension tensor of -the reference cell, and **h**\ \_0\ *d* is the diagonal part of -**h**\ \_0. **S**\ \_\ *t* is a symmetric stress tensor that is chosen by LAMMPS + \mathbf P = P_t \mathbf I + {\mathbf S_t} \left( \mathbf h_0^{-1} \right)^t \mathbf h_{0d} + + +where **I** is the identity matrix, :math:`\mathbf{h_0}` is the box +dimension tensor of the reference cell, and ::math:`\mathbf{h_{0d}}` +is the diagonal part of :math:`\mathbf{h_0}`. :math:`\mathbf{S_t}` +is a symmetric stress tensor that is chosen by LAMMPS so that the upper-triangular components of **P** equal the stress tensor specified by the user. diff --git a/doc/src/fix_ehex.rst b/doc/src/fix_ehex.rst index 34445fd284..9cc02261c7 100644 --- a/doc/src/fix_ehex.rst +++ b/doc/src/fix_ehex.rst @@ -78,13 +78,20 @@ additional thermostatting force to the equations of motion, such that the time evolution of coordinates and momenta of particle :math:`i` becomes :ref:`(Wirnsberger) ` -.. image:: Eqs/fix_ehex_eom.jpg - :align: center +.. math:: + + \dot{\mathbf r}_i &= \mathbf v_i, \\ + \dot{\mathbf v}_i &= \frac{\mathbf f_i}{m_i} + \frac{\mathbf g_i}{m_i}. The thermostatting force is given by -.. image:: Eqs/fix_ehex_f.jpg - :align: center +.. math:: + + \mathbf g_i = \begin{cases} + \frac{m_i}{2} \frac{ F_{\Gamma_{k(\mathbf r_i)}}}{ K_{\Gamma_{k(\mathbf r_i)}}} + \left(\mathbf v_i - \mathbf v_{\Gamma_{k(\mathbf r_i)}} \right) & \mbox{$k(\mathbf r_i)> 0$ (inside a reservoir),} \\ + 0 & \mbox{otherwise, } + \end{cases} where :math:`m_i` is the mass and :math:`k(\mathbf r_i)` maps the particle position to the respective reservoir. The quantity From bfaae6860eea31802cebabb3fed866d8217c7fa8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 Feb 2020 16:28:45 +0100 Subject: [PATCH 028/187] fix controller --- doc/src/Eqs/fix_controller1.jpg | Bin 4832 -> 0 bytes doc/src/Eqs/fix_controller1.tex | 12 -------- doc/src/Eqs/fix_controller2.jpg | Bin 5571 -> 0 bytes doc/src/Eqs/fix_controller2.tex | 12 -------- doc/src/fix_controller.rst | 48 ++++++++++++++++++-------------- 5 files changed, 27 insertions(+), 45 deletions(-) delete mode 100644 doc/src/Eqs/fix_controller1.jpg delete mode 100644 doc/src/Eqs/fix_controller1.tex delete mode 100644 doc/src/Eqs/fix_controller2.jpg delete mode 100644 doc/src/Eqs/fix_controller2.tex diff --git a/doc/src/Eqs/fix_controller1.jpg b/doc/src/Eqs/fix_controller1.jpg deleted file mode 100644 index 25f381543fda256370cc881e6b57e3b2fd38063b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4832 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zMl6G7(FUlRFTBLiFG@VANrOA$9BM&K%tCOiMr@Ttfo`!2ywlZufN3gBkh1bC`LGE`rv{ipMOeOi$`%77f&IVa7rBZ`#xbt>xLEp^G zjaDmKI`NX0)6)Zi@X?qGnvxdPxECC%+B?st2y8W`wAuyM=0M1IgOK0%DX%4vj$^9yPw`USZxGqOJyWliGB@MRDYD*;VQq8E5&APW466gTH?{xM0^k&ifbU{ZYaa)97kYP?liV>)k*?#9O5W2et9dS-1EO(iZ!90-fQZpZ9 zRKMp|TA1#3v5+GPlr;<7g?!}a8nn+dBZI#R7rDp_~e4%j!l^lw7`A5)CZVrGbl??<)A z@|Ili`*{-CZKvfR^jt%%bu+29l3?r++JxQ1?;d{uJ!jo7XjM1^9M6E0m&v~d=WDXQ z`dq6-8;e09401(MmF=yT>$t4iqomEe81f-MT+?vBkNH}BDt^sWs+gaGORPiuy4iu~ Zg=4~8gntHTXq+1-|1;` is changed, it should only be necessary to change -the value of *alpha* to reflect this, while leaving *Kp*\ , *Ki*\ , and -*Kd* unaltered. +the value of :math:`\alpha` to reflect this, while leaving :math:`K_p`, +:math:`K_i`, and :math:`K_d` unaltered. When choosing the values of the four constants, it is best to first -pick a value and sign for *alpha* that is consistent with the -magnitudes and signs of *pvar* and *cvar*\ . The magnitude of *Kp* -should then be tested over a large positive range keeping *Ki* = *Kd* =0. -A good value for *Kp* will produce a fast response in *pvar*\ , without -overshooting the *setpoint*\ . For many applications, proportional -feedback is sufficient, and so *Ki* = *Kd* =0 can be used. In cases where -there is a substantial lag time in the response of *pvar* to a change -in *cvar*\ , this can be counteracted by increasing *Kd*\ . In situations +pick a value and sign for :math:`\alpha` that is consistent with the +magnitudes and signs of *pvar* and *cvar*\ . The magnitude of :math:`K_p` +should then be tested over a large positive range keeping :math:`K_i = K_d =0`. +A good value for :math:`K_p` will produce a fast response in *pvar*\ , +without overshooting the *setpoint*\ . For many applications, proportional +feedback is sufficient, and so :math:`K_i` = K_d =0` can be used. In cases +where there is a substantial lag time in the response of *pvar* to a change +in *cvar*\ , this can be counteracted by increasing :math:`K_d`. In situations where *pvar* plateaus without reaching *setpoint*\ , this can be -counteracted by increasing *Ki*\ . In the language of Charles Dickens, -*Kp* represents the error of the present, *Ki* the error of the past, -and *Kd* the error yet to come. +counteracted by increasing :math:`K_i`. In the language of Charles Dickens, +:math:`K_p` represents the error of the present, :math:`K_i` the error of +the past, and :math:`K_d` the error yet to come. Because this fix updates *cvar*\ , but does not initialize its value, the initial value is that assigned by the user in the input script via @@ -141,7 +147,7 @@ the :doc:`internal-style variable ` command. This value is used (by the other LAMMPS command that used the variable) until this fix performs its first update of *cvar* after *Nevery* timesteps. On the first update, the value of the derivative term is set to zero, -because the value of *e\_n-1* is not yet defined. +because the value of :math:`e_n-1` is not yet defined. ---------- From d024b3d34045963277f628dc00806a5687ebde29 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Tue, 11 Feb 2020 22:29:54 +0300 Subject: [PATCH 029/187] Add shared memory optimization --- lib/gpu/lal_lj_tip4p_long.cpp | 25 ++- lib/gpu/lal_lj_tip4p_long.cu | 326 +++++++++++++++++++++++++++++++++- 2 files changed, 343 insertions(+), 8 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index d44edc8cbd..f60f162d7b 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -74,11 +74,11 @@ int LJTIP4PLongT::init(const int ntypes, // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; -// int max_shared_types=this->device->max_shared_types(); -// if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { -// lj_types=max_shared_types; -// shared_types=true; -// } + int max_shared_types=this->device->max_shared_types(); + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } _lj_types=lj_types; // Allocate a host write buffer for data initialization @@ -202,7 +202,6 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); - this->k_pair.set_size(GX,BX); if (vflag) { this->ansO.resize_ib(ainum*3); } else { @@ -210,13 +209,25 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { } this->ansO.zero(); this->device->gpu->sync(); - this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + if(shared_types) { + this->k_pair_fast.set_size(GX,BX); + this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH, &alpha, &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, &cut_coulsq, &cut_coulsqplus, &this->ansO); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, + &cut_coulsq, &cut_coulsqplus, &this->ansO); + } GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); this->k_pair_distrib.set_size(GX,BX); this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 147c460795..c101196433 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -572,4 +572,328 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } // if ii } -__kernel void k_lj_tip4p_long_fast() {} +__kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict lj1_in, + const __global numtyp4 *restrict lj3_in, + const int lj_types, + const __global numtyp *restrict sp_lj_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, + const __global numtyp *restrict cutsq, + const numtyp qqrd2e, const numtyp g_ewald, + const numtyp cut_coulsq, const numtyp cut_coulsqplus, + __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + const numtyp eq_zero = 1e-6; + + __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[8]; + if (tid<8) + sp_lj[tid]=sp_lj_in[tid]; + if (tid0) + lj3[tid]=lj3_in[tid]; + } + acctyp energy = (acctyp)0; + acctyp e_coul = (acctyp)0; + acctyp4 f, fO; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; + acctyp virial[6],vO[6]; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } + + __syncthreads(); + if (ii= inum) { + non_local_oxy = 1; + } + } + + for ( ; nbor0) { + numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); + energy += factor_lj * (e - lj3[mtype].z); + } + if (vflag>0) { + virial[0] += delx*delx*forcelj; + virial[1] += dely*dely*forcelj; + virial[2] += delz*delz*forcelj; + virial[3] += delx*dely*forcelj; + virial[4] += delx*delz*forcelj; + virial[5] += dely*delz*forcelj; + } + } // if LJ + + if (rsq < cut_coulsqplus) { //cut_coulsqplus + int jH1, jH2, jO; + numtyp qj; fetch(qj,j,q_tex); + numtyp4 x2 = jx; + if(itype == typeO || jtype == typeO) { + if (jtype == typeO) { + jO = j; + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; + x2 = m[j]; + } + delx = x1.x-x2.x; + dely = x1.y-x2.y; + delz = x1.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + } + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*qtmp/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + f.w += 0; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += 0; + } + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul); + } + if (vflag>0) { + acctyp4 fd; + fd.x = delx*force_coul; + fd.y = dely*force_coul; + fd.z = delz*force_coul; + if (itype == typeH) { + if (jtype == typeH) { + virial[0] += delx*fd.x; + virial[1] += dely*fd.y; + virial[2] += delz*fd.z; + virial[3] += delx*fd.y; + virial[4] += delx*fd.z; + virial[5] += dely*fd.z; + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdj; + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + //vdj.w = vdj.w; + virial[0] += (ix.x - vdj.x)*fd.x; + virial[1] += (ix.y - vdj.y)*fd.y; + virial[2] += (ix.z - vdj.z)*fd.z; + virial[3] += (ix.x - vdj.x)*fd.y; + virial[4] += (ix.x - vdj.x)*fd.z; + virial[5] += (ix.y - vdj.y)*fd.z; + } + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdi, vdj; + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; + vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; + vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; + //vdi.w = vdi.w; + if (jtype != typeH) { + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + //vdj.w = vdj.w; + } else vdj = jx; + vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + } + } + } + if (non_local_oxy == 1) { + if (iO == j) { + x2 = ix; + qj = qtmp; + } + numtyp4 x1m = m[iO]; + delx = x1m.x-x2.x; + dely = x1m.y-x2.y; + delz = x1m.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*x1m.w/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 fd; + fd.x = delx * force_coul * cH; + fd.y = dely * force_coul * cH; + fd.z = delz * force_coul * cH; + + f.x += fd.x; + f.y += fd.y; + f.z += fd.z; + + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + } + if (vflag>0) { + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + + virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; + virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; + virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; + virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; + virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; + virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; + } + } + } + } // if cut_coulsqplus + } // for nbor + if (t_per_atom>1) { +#if (ARCH < 300) + __local acctyp red_acc[6][BLOCK_PAIR]; + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (vflag>0) { + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<6; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } +#else + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } +#endif + } + if(offset == 0) { + ansO[i] = fO; + if (vflag>0) { + ansO[inum + i].x = vO[0]; + ansO[inum + i].y = vO[1]; + ansO[inum + i].z = vO[2]; + ansO[inum*2 + i].x = vO[3]; + ansO[inum*2 + i].y = vO[4]; + ansO[inum*2 + i].z = vO[5]; + } + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); + } // if ii +} From cf67c16fcbb0658d6653dfb5429589d3ee9cda9e Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 10 Feb 2020 21:29:21 -0600 Subject: [PATCH 030/187] Add openkim-models install instructions --- doc/src/Install_linux.rst | 25 ++++++++++++++++++++++--- 1 file changed, 22 insertions(+), 3 deletions(-) diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index 92b0f6a8c8..19f8fffc13 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -8,8 +8,8 @@ Binaries are available for different versions of Linux: | :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) ` | :ref:`Pre-built OpenSuse Linux executables ` | :ref:`Gentoo Linux executable ` -| :ref:`Arch Linux build-script ` -| +| :ref:`Arch Linux build-script ` +| ---------- @@ -132,11 +132,21 @@ mirrors. The "module load" command is needed once per (shell) session or shell terminal instance, unless it is automatically loaded from the shell profile. +The LAMMPS binary is built with the :ref:`KIM package ` which +results in the above command also installing the `kim-api` binaries when LAMMPS +is installed. In order to use potentials from `openkim.org `_, you +can install the `openkim-models` package + +.. parsed-literal:: + + dnf install openkim-models + Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. +.. _openkim: https://openkim.org ---------- @@ -146,7 +156,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. Pre-built EPEL Linux executable ------------------------------------------ -Pre-built LAMMPS packages for stable releases are available +Pre-built LAMMPS (and KIM) packages for stable releases are available in the `Extra Packages for Enterprise Linux (EPEL) repository `_ for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x and compatible Linux distributions. Names of packages, executable, @@ -187,6 +197,15 @@ is *lmp*\ . Thus to run an input in parallel on 2 CPUs you would do: Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. +The LAMMPS binary is built with the :ref:`KIM package ` which +results in the above command also installing the `kim-api` binaries when LAMMPS +is installed. In order to use potentials from `openkim.org `_, you +can install the `openkim-models` package + +.. parsed-literal:: + + zypper install openkim-models + Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. From 4cacc4701dce002c6642da8bbf75ec27722c2388 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Feb 2020 15:57:26 +0100 Subject: [PATCH 031/187] update plumed support to include version 2.6.0. Fix bug in API check --- cmake/Modules/Packages/USER-PLUMED.cmake | 4 +-- doc/src/Build_extras.rst | 3 ++ ....g++.1 => log.4Feb20.peptide-plumed.g++.1} | 34 ++++++++++--------- ....g++.4 => log.4Feb20.peptide-plumed.g++.4} | 34 ++++++++++--------- examples/USER/plumed/reference/p.log | 33 +++++++++--------- lib/plumed/Install.py | 4 ++- src/USER-PLUMED/fix_plumed.cpp | 5 +-- 7 files changed, 64 insertions(+), 53 deletions(-) rename examples/USER/plumed/{log.27Nov18.peptide-plumed.g++.1 => log.4Feb20.peptide-plumed.g++.1} (82%) rename examples/USER/plumed/{log.27Nov18.peptide-plumed.g++.4 => log.4Feb20.peptide-plumed.g++.4} (82%) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index bf5c502d84..e10176f9fd 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -49,8 +49,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.3/plumed-src-2.5.3.tgz - URL_MD5 de30d6e7c2dcc0973298e24a6da24286 + URL https://github.com/plumed/plumed2/releases/download/v2.6.0/plumed-src-2.6.0.tgz + URL_MD5 204d2edae58d9b10ba3ad460cad64191 BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d2d47f694c..3ee3bce21a 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -880,6 +880,9 @@ USER-PLUMED package Before building LAMMPS with this package, you must first build PLUMED. PLUMED can be built as part of the LAMMPS build or installed separately from LAMMPS using the generic `plumed installation instructions `_. +The USER-PLUMED package has been tested to work with Plumed versions +2.4.x, 2.5.x, and 2.6.x and will error out, when trying to run calculations +with a different version of the Plumed kernel. PLUMED can be linked into MD codes in three different modes: static, diff --git a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 similarity index 82% rename from examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 rename to examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 index eb67b96fce..fb77bee0cc 100644 --- a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 +++ b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task +LAMMPS (4 Feb 2020) # Solvated 5-mer peptide units real @@ -39,6 +38,8 @@ read_data data.peptide 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors + special bonds CPU = 0.000809431 secs + read_data CPU = 0.0102327 secs neighbor 2.0 bin neigh_modify delay 5 @@ -66,6 +67,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles + find clusters CPU = 0.000631809 secs #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id @@ -77,13 +79,13 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 - using double precision FFTs + using double precision FFTW3 3d grid and FFT values/proc = 10648 3375 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -106,7 +108,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.07 | 19.07 | 19.07 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -129,22 +131,22 @@ SHAKE stats (type/ave/delta) on step 100 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 2.73445 on 1 procs for 101 steps with 2004 atoms +Loop time of 2.69839 on 1 procs for 101 steps with 2004 atoms -Performance: 6.383 ns/day, 3.760 hours/ns, 36.936 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 6.468 ns/day, 3.711 hours/ns, 37.430 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 82.71 -Bond | 0.0044148 | 0.0044148 | 0.0044148 | 0.0 | 0.16 -Kspace | 0.17883 | 0.17883 | 0.17883 | 0.0 | 6.54 -Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 8.76 -Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.43 -Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 -Modify | 0.0365 | 0.0365 | 0.0365 | 0.0 | 1.33 -Other | | 0.001611 | | | 0.06 +Pair | 2.2853 | 2.2853 | 2.2853 | 0.0 | 84.69 +Bond | 0.0065637 | 0.0065637 | 0.0065637 | 0.0 | 0.24 +Kspace | 0.14949 | 0.14949 | 0.14949 | 0.0 | 5.54 +Neigh | 0.1938 | 0.1938 | 0.1938 | 0.0 | 7.18 +Comm | 0.0096588 | 0.0096588 | 0.0096588 | 0.0 | 0.36 +Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.01 +Modify | 0.050643 | 0.050643 | 0.050643 | 0.0 | 1.88 +Other | | 0.00258 | | | 0.10 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 similarity index 82% rename from examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 rename to examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 index 72b851c2ff..1bbbed6cd8 100644 --- a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 +++ b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task +LAMMPS (4 Feb 2020) # Solvated 5-mer peptide units real @@ -39,6 +38,8 @@ read_data data.peptide 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors + special bonds CPU = 0.00095129 secs + read_data CPU = 0.0199838 secs neighbor 2.0 bin neigh_modify delay 5 @@ -66,6 +67,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles + find clusters CPU = 0.000829935 secs #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id @@ -77,13 +79,13 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 - using double precision FFTs + using double precision FFTW3 3d grid and FFT values/proc = 4312 960 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -106,7 +108,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.87 | 16.06 Mbytes +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.23 | 16.42 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -129,22 +131,22 @@ SHAKE stats (type/ave/delta) on step 100 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 0.812799 on 4 procs for 101 steps with 2004 atoms +Loop time of 0.873215 on 4 procs for 101 steps with 2004 atoms -Performance: 21.472 ns/day, 1.118 hours/ns, 124.262 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 19.987 ns/day, 1.201 hours/ns, 115.664 timesteps/s +92.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.57957 | 0.59988 | 0.62504 | 2.6 | 73.80 -Bond | 0.00080013 | 0.0017412 | 0.0028315 | 2.1 | 0.21 -Kspace | 0.075724 | 0.10008 | 0.12023 | 6.4 | 12.31 -Neigh | 0.067733 | 0.067947 | 0.068168 | 0.1 | 8.36 -Comm | 0.01375 | 0.014175 | 0.014681 | 0.3 | 1.74 -Output | 0.00025511 | 0.00051183 | 0.001277 | 0.0 | 0.06 -Modify | 0.026406 | 0.026436 | 0.026462 | 0.0 | 3.25 -Other | | 0.002027 | | | 0.25 +Pair | 0.58191 | 0.61681 | 0.66371 | 3.8 | 70.64 +Bond | 0.00099587 | 0.0023546 | 0.0041356 | 2.8 | 0.27 +Kspace | 0.096162 | 0.14486 | 0.18119 | 8.1 | 16.59 +Neigh | 0.059843 | 0.059864 | 0.059876 | 0.0 | 6.86 +Comm | 0.013623 | 0.01368 | 0.013723 | 0.0 | 1.57 +Output | 0.00031137 | 0.0010193 | 0.0024326 | 2.6 | 0.12 +Modify | 0.031552 | 0.031697 | 0.032087 | 0.1 | 3.63 +Other | | 0.002938 | | | 0.34 Nlocal: 501 ave 512 max 492 min Histogram: 1 0 0 1 0 1 0 0 0 1 diff --git a/examples/USER/plumed/reference/p.log b/examples/USER/plumed/reference/p.log index 79d0bbd84c..29d99077e4 100644 --- a/examples/USER/plumed/reference/p.log +++ b/examples/USER/plumed/reference/p.log @@ -1,12 +1,12 @@ PLUMED: PLUMED is starting -PLUMED: Version: 2.4.2 (git: Unknown) compiled on Jul 11 2018 at 19:09:03 -PLUMED: Please cite this paper when using PLUMED [1] +PLUMED: Version: 2.6.0 (git: Unknown) compiled on Feb 13 2020 at 15:49:44 +PLUMED: Please cite these papers when using PLUMED [1][2] PLUMED: For further information see the PLUMED web page at http://www.plumed.org -PLUMED: Root: /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2/ -PLUMED: For installed feature, see /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2//src/config/config.txt +PLUMED: Root: /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed +PLUMED: For installed feature, see /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed/src/config/config.txt PLUMED: Molecular dynamics engine: LAMMPS PLUMED: Precision of reals: 8 -PLUMED: Running over 1 node +PLUMED: Running over 4 nodes PLUMED: Number of threads: 1 PLUMED: Cache line size: 512 PLUMED: Number of atoms: 2004 @@ -14,13 +14,13 @@ PLUMED: File suffix: PLUMED: FILE: plumed.dat PLUMED: Action UNITS PLUMED: with label @0 -PLUMED: length: A -PLUMED: energy: kcal/mol +PLUMED: length: A = 0.1 nm +PLUMED: energy: kcal/mol = 4.184 kj/mol PLUMED: time: ps PLUMED: charge: e PLUMED: mass: amu PLUMED: using physical units -PLUMED: inside PLUMED, Boltzmann constant is 0.001987 +PLUMED: inside PLUMED, Boltzmann constant is 0.0019872 PLUMED: Action DISTANCE PLUMED: with label dd PLUMED: between atoms 45 48 @@ -44,14 +44,15 @@ PLUMED: Timestep: 0.002000 PLUMED: KbT has not been set by the MD engine PLUMED: It should be set by hand where needed PLUMED: Relevant bibliography: -PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) +PLUMED: [1] The PLUMED consortium, Nat. Methods 16, 670 (2019) +PLUMED: [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) PLUMED: Please read and cite where appropriate! PLUMED: Finished setup PLUMED: Cycles Total Average Minumum Maximum -PLUMED: 1 0.020354 0.020354 0.020354 0.020354 -PLUMED: 1 Prepare dependencies 102 0.000256 0.000003 0.000001 0.000006 -PLUMED: 2 Sharing data 102 0.010002 0.000098 0.000078 0.000546 -PLUMED: 3 Waiting for data 102 0.001398 0.000014 0.000011 0.000072 -PLUMED: 4 Calculating (forward loop) 102 0.001797 0.000018 0.000013 0.000058 -PLUMED: 5 Applying (backward loop) 102 0.002666 0.000026 0.000022 0.000062 -PLUMED: 6 Update 102 0.001126 0.000011 0.000007 0.000055 +PLUMED: 1 0.010018 0.010018 0.010018 0.010018 +PLUMED: 1 Prepare dependencies 102 0.000241 0.000002 0.000001 0.000003 +PLUMED: 2 Sharing data 102 0.002132 0.000021 0.000006 0.000151 +PLUMED: 3 Waiting for data 102 0.001640 0.000016 0.000008 0.000067 +PLUMED: 4 Calculating (forward loop) 102 0.000825 0.000008 0.000005 0.000013 +PLUMED: 5 Applying (backward loop) 102 0.000522 0.000005 0.000002 0.000015 +PLUMED: 6 Update 102 0.001755 0.000017 0.000011 0.000067 diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 668e681b3c..b6b00d1511 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.5.3" +version = "2.6.0" mode = "static" # help message @@ -46,6 +46,8 @@ checksums = { \ '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \ '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \ '2.5.3' : 'de30d6e7c2dcc0973298e24a6da24286', \ + '2.5.4' : 'f31b7d16a4be2e30aa7d5c19c3d37853', \ + '2.6.0' : '204d2edae58d9b10ba3ad460cad64191', \ } # parse and process arguments diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index b02de2af0d..e1f0ea0bfe 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -78,8 +78,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version; p->cmd("getApiVersion",&api_version); - if (api_version > 6) - error->all(FLERR,"Incompatible API version for PLUMED in fix plumed"); + if ((api_version < 5) || (api_version > 7)) + error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " + "Only Plumed 2.4.x, 2.5.x, and 2.6.x are tested and supported."); // If the -partition option is activated then enable // inter-partition communication From 7c62bce7d9c9fe79fc2b0f06b695e450813046a1 Mon Sep 17 00:00:00 2001 From: mkanski Date: Thu, 13 Feb 2020 18:13:22 +0100 Subject: [PATCH 032/187] Enable reading dump file with ITEM:TIME --- src/reader_native.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/reader_native.cpp b/src/reader_native.cpp index da2c97bbe5..41596de8e7 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -56,11 +56,14 @@ int ReaderNative::read_time(bigint &ntimestep) char *eof = fgets(line,MAXLINE,fp); if (eof == NULL) return 1; - // skip over unit information, if present. + // skip over unit and time information, if present. if (strstr(line,"ITEM: UNITS") == line) read_lines(2); + if (strstr(line,"ITEM: TIME") == line) + read_lines(2); + if (strstr(line,"ITEM: TIMESTEP") != line) error->one(FLERR,"Dump file is incorrectly formatted"); From e339e1735d97bc6caa76cf1ea0946bdb8126d283 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Feb 2020 09:17:44 +0100 Subject: [PATCH 033/187] Update pair_beck docs --- doc/src/Eqs/pair_beck.jpg | Bin 9451 -> 0 bytes doc/src/Eqs/pair_beck.tex | 11 ----------- doc/src/pair_beck.rst | 40 ++++++++++++++++++++------------------ 3 files changed, 21 insertions(+), 30 deletions(-) delete mode 100644 doc/src/Eqs/pair_beck.jpg delete mode 100644 doc/src/Eqs/pair_beck.tex diff --git a/doc/src/Eqs/pair_beck.jpg b/doc/src/Eqs/pair_beck.jpg deleted file mode 100644 index a6da8a87d1c5f38313d1d35df5fdc618056f2ace..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9451 zcmc(EWl&sAx9$)iB*6j%9bke4lHfMDBoHJ7cp)z~ID-%FK1hNO?oO~I=nU=78 z0D(Xh)Xc2RjI8vGAjZ3P0O2Em;e%To95TRN7l0ms1HipEac|@w+^faIeSq`m{;TR! z01n;*oCmmg1bBFlA3p}%kG_AwCwoZFL_op!jQNfFBT6c5lf()Bw@!g98gbRstb)R( z&h9~@0$@$3TS8La7g?>~cw|-Q*wNi@z@vYekp|oj$o;S2oo?^REp_x@8?jIPYRQ_; zV<98%f{`;xsYZ~{)aUg%sE{A_S_{r#ze~FzR_#(ZOmw=lbyJ>ozEE8>N=EjKfO8Ge zsn=t=J#pD7keG_r$jMj_>e(6)n9m;t(zzStqjW|dJ3jHdA8JQ*`{ee$uN~1Ocz);V zq(s&_CRx(^OpqaF<5~QYXsJk@Y2LtJR2&lgU4|pW^_dVx+>rAz$VQXG(vm+%QB7kl zWK+9}s3WHu8Y^yuR?eYK?J@_k@TEb74XB!XrYidgg)4=}R9i^T*|hn>x-Q_5b*qsR zkM%2+5QV7<12?i3?#bAVP{E)_(=01(>eL}`_a*$aA#L_8igYrrRlPLrN+Sn89vqtt z{?YHh) zuVc#T$LyX-RSZBgS)bC1&6<|<9hb`QlN4o9)x+j}^v987n>u9w4NQGK_z=B*>=)%W zXW3!(=WN+e^0r*kHx*UF&vJc&N5-$IYu^lFWP4P(l2Z2(o!z;|fx8kh}V{$bS zp^L;*&3{B5#^sJ_4TgnD{HBh?df?+h>;z?^|2{c?dQNU=7L1&F&jg|JI{4h@$Maqp%;D`|+@>kq2uVa4J7x8q)kR0hdkVX`S!$miA=Ijj;(|v0@1^Qf{ z?~!-VTL^6bnmEau)Eq}Q2dtp5@Emjx#}MhO;wY!EhX;iL*!8f$oq1Og;qmWaP|(H^ zo$d+!RQHD>w^j=XqZ;>XJ`Q&%x)Ugwg;+F36SQ117ItN?``pl-ygd+4!(h!%UO5fx z!htb>edI3^(&*=E2UXt&aYuy8a8Z+#+O+;_+1$?b(7oOr%_EU-E1z=Q;+3G!r|L;F zKB))a=4ur})^wb2^+MKNEH+Ej$naCw3z%T5nS(UAeN!Kmy?tO)X5J32Mg-qy`mmiV zq{8SsK%`T1@b1S7l1l@NL89&C&ipfz#YVyaZd~ul@Mh^W%^a=-w29Ln0n#oJ0hSjU z9rWZ>XI{@6I?D~?A45HI<$GCijRrhZ2j+mJy&~DbSTm+!w=2nr=`>EdQNdUXU%QL* zEo+t%pHuwz*th*iOa_^HhXtQd_l!P6aujMF-7IvhlPKQyvA_il-$4Kb@f4!>Gw>tw zRJ3%1`x5h`*23>aao0BIL6|s}Vuc51yR; z6Y1U!ncmPHd%1H@e!g5(UWcijlea$9qf!ldpT>UM(uOgJOfG+$R5H1(orU`Op;8C- zhFMs|?P0?9uQJB0Jp#eFV&XGyo#SUYi77NQv-@#!Gg*)E#PhlWmfO@T<$F$jxC`Xu z3|F*RCgPcvN0}XP6 zz$6{&5^d7TQBDJ1g8^|zQ^XHMLKZn=9L=1n8Ru1f(nnDb=fH2*Iu{1a%5~5dj+*%F z6Qr(3y0%Bu^$iuJOENB*0KDwjF@}o2G+{wbdjxct(4^7TR0#{Zf=oE6z*3%i(yGf) zR4fmdF`!AsYOy@vf{XTF!NJk8N+*g$a)xL@wMeW)O)bMht7mMVV(jr5yMl~|m`>ej zezKF8J|R=~@UbtqG+&>KhYR)V-)$6ZpZZ?GXmkuFgn+bp6%m=srznXG^mS-h_4aQx zrV&fEoEz_%MR;80wP2FU*DgL_{0Fj$^9u!0)~XK+i0&l#gPw&Zg6Ml>(5gCFBCmSn)%k*Oo_P2NtSoQWlfiiH!tPozQ5;UDM*J>9=UH zry~~(W1v?o{sAGMQHJaFzkLrGI?XF$-DR0H^c?&9%iY{j0$&)|^9`_Y;$6FW9&~0R z@|cv^^Gdc$S5?=E~0u#+f!6f*x+NDh9j*}1T-zp)3{bmeQ~ zKbRezGH*V_rJqgI8xWhK?So3Br*Mh=LETu=8vB};B5pKxD+-H?D=Z6(8wjViFg;wx zBCXI@-l4y0z1ZxBjWt}v7&K@J^@zAZ52mN*V**(@%3Wec236>5_sqYz+HG4EC)a2e zIIJ+m<>qwleJ9}vHDy@kVJ)?H<_^Q2Gs`G2wK6J~ngz~YAAFG<%~ir}0Jt%1c}fUL z2s)!RY@@!sB}5EHo%c@l4*sEvX}8uoX|8zn86%a<^Xg1WI$XC~On!~4e``JdD8*1# zUrmP5s3reU+){7*by635hVbdPpO)B~KxwL&Xjx?r8v-}2nt0o;N}9&Vc;PW| z20JasG$6h5R!&wPX@*P2Pwf}n?@NjKA?AH%2}8;9h~yC5*8E&qy|OdneMTx2LX}p5 zFyeR(ZL$=~pf#aEfVM`;((v=fs83CHVv+qL4bG>p*PVpzs>6dSq{}LzJEAQ+Y$fgJhQ(^g8%Kwe zDRZZOj3Mp{4|(5YmvJSPar9K2;oeg@9kVFpu&*<(|88TdtDnyDR=LE9G&SY2=&-T? 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It includes truncation at a cutoff distance Rc. -.. image:: Eqs/pair_beck.jpg - :align: center +.. math:: + + E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\ + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -45,15 +47,15 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands. -* A (energy units) -* B (energy-distance\^6 units) -* a (distance units) -* alpha (1/distance units) -* beta (1/distance\^6 units) +* :math:`A` (energy units) +* :math:`B` (energy-distance\^6 units) +* :math:`a` (distance units) +* :math:`\alpha` (1/distance units) +* :math:`\beta` (1/distance\^6 units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff -Rc is used. +:math:`R_c` is used. ---------- @@ -108,7 +110,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" From 147d430a6de63b0c8071b766f4fd20d9764c211d Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Feb 2020 09:27:55 +0100 Subject: [PATCH 034/187] Update pair_body_nparticle docs --- doc/src/pair_body_nparticle.rst | 30 +++++++++++++++++------------- 1 file changed, 17 insertions(+), 13 deletions(-) diff --git a/doc/src/pair_body_nparticle.rst b/doc/src/pair_body_nparticle.rst index 1214890070..edfd4f3ab2 100644 --- a/doc/src/pair_body_nparticle.rst +++ b/doc/src/pair_body_nparticle.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style body/nparticle +.. index:: pair_style body/nparticle -pair\_style body/nparticle command -================================== +pair_style body/nparticle command +================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/nparticle cutoff @@ -17,10 +17,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/nparticle 3.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.5 2.5 Description @@ -67,11 +67,15 @@ The interaction between two sub-particles, or a sub-particle and point particle, or between two point particles is computed as a Lennard-Jones interaction, using the standard formula -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: -where Rc is the cutoff. As explained above, an interaction involving -one or two body sub-particles may be computed even for r > Rc. + E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < R_c \\ + + +where :math:`R_c` is the cutoff. As explained above, an interaction involving +one or two body sub-particles may be computed even for :math:`r > R_c`. For style *body*\ , the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in @@ -79,8 +83,8 @@ the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff @@ -94,7 +98,7 @@ is used. For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of this pair style can be mixed. The -default mix value is *geometric*\ . See the "pair\_modify" command for +default mix value is *geometric*\ . See the :doc:`pair_modify ` command for details. This pair style does not support the :doc:`pair_modify ` From f70e39c366f2ca07bd828a5b2b1b38c3d6bceb07 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 09:30:06 +0100 Subject: [PATCH 035/187] update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate --- doc/src/fix_ave_correlate_long.rst | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index 6c9d7c076b..dd84daaa75 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -70,11 +70,12 @@ Examples Description """"""""""" -This fix is similar in spirit and syntax to the :doc:`fix ave/correlate `. However, this fix allows the -efficient calculation of time correlation functions on the fly over -extremely long time windows without too much CPU overhead, using a -multiple-tau method :ref:`(Ramirez) ` that decreases the resolution -of the stored correlation function with time. +This fix is similar in spirit and syntax to the :doc:`fix ave/correlate `. +However, this fix allows the efficient calculation of time correlation +functions on-the-fly over extremely long time windows with little +additional CPU overhead, using a multiple-tau method +:ref:`(Ramirez) ` that decreases the resolution of the stored +correlation function with time. It is not a full drop-in replacement. The group specified with this command is ignored. However, note that specified values may represent calculations performed by computes and @@ -115,11 +116,13 @@ For the meaning of the additional optional keywords, see the :doc:`fix ave/corre **Restart, fix\_modify, output, run start/stop, minimize info:** -Since this fix in intended for the calculation of time correlation -functions over very long MD simulations, the information about this -fix is written automatically to binary restart files, so that the time -correlation calculation can continue in subsequent simulations. None -of the fix\_modify options are relevant to this fix. +Contrary to doc:`fix ave/correlate `_ this fix +does **not** provide access to its internal data to various output +options. Since this fix in intended for the calculation of time +correlation functions over very long MD simulations, the information +about this fix is written automatically to binary restart files, so +that the time correlation calculation can continue in subsequent +simulations. None of the fix\_modify options are relevant to this fix. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization. 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-\pagestyle{empty} -\begin{document} - -\begin{eqnarray*} - r = k(T)[A]^{\nu_{A}}[B]^{\nu_{B}} -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg b/doc/src/JPG/fix_integration_spin_stdecomposition.jpg similarity index 100% rename from doc/src/Eqs/fix_integration_spin_stdecomposition.jpg rename to doc/src/JPG/fix_integration_spin_stdecomposition.jpg diff --git a/doc/src/fix_gld.rst b/doc/src/fix_gld.rst index fdc1bd3c6a..8dc2b9dd98 100644 --- a/doc/src/fix_gld.rst +++ b/doc/src/fix_gld.rst @@ -62,8 +62,12 @@ to be a Prony series. With this fix active, the force on the *j*\ th atom is given as -.. image:: Eqs/fix_gld1.jpg - :align: center +.. math:: + + {\bf F}_{j}(t) = & {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ + \Gamma_j(t-s) = & \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ + \langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) + Here, the first term is representative of all conservative (pairwise, bonded, etc) forces external to this fix, the second is the temporally @@ -72,7 +76,7 @@ the colored Gaussian random force. The Prony series form of the memory kernel is chosen to enable an extended variable formalism, with a number of exemplary mathematical -features discussed in :ref:`(Baczewski) `. In particular, 3N\_k +features discussed in :ref:`(Baczewski) `. In particular, :math:`3N_k` extended variables are added to each atom, which effect the action of the memory kernel without having to explicitly evaluate the integral over time in the second term of the force. This also has the benefit diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst index 55066c8ce4..211642e7ec 100644 --- a/doc/src/fix_mvv_dpd.rst +++ b/doc/src/fix_mvv_dpd.rst @@ -50,10 +50,14 @@ The modified velocity-Verlet (MVV) algorithm aims to improve the stability of the time integrator by using an extrapolated version of the velocity for the force evaluation: -.. image:: Eqs/fix_mvv_dpd.jpg - :align: center +.. math:: -where the parameter λ depends on the + v(t+\frac{\Delta t}{2}) = & v(t) + \frac{\Delta t}{2}\cdot a(t) \\ + r(t+\Delta t) = & r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}) \\ + a(t+\Delta t) = & \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right] \\ + v(t+\Delta t) = & v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t) + +where the parameter :math:`\lambda` depends on the specific choice of DPD parameters, and needs to be tuned on a case-by-case basis. Specification of a *lambda* value is optional. If specified, the setting must be from 0.0 to 1.0. If not specified, diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst index 2261600f93..1d946e5f83 100644 --- a/doc/src/fix_nphug.rst +++ b/doc/src/fix_nphug.rst @@ -88,21 +88,23 @@ Essentially, a Hugoniostat simulation is an NPT simulation in which the user-specified target temperature is replaced with a time-dependent target temperature Tt obtained from the following equation: -.. image:: Eqs/fix_nphug.jpg - :align: center +.. math:: -where T and Tt are the instantaneous and target temperatures, -P and P0 are the instantaneous and reference pressures or axial stresses, + T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = \Delta + + +where *T* and :math:`T_t` are the instantaneous and target temperatures, +*P* and :math:`P_0` are the instantaneous and reference pressures or axial stresses, depending on whether hydrostatic or uniaxial compression is being -performed, V and V0 are the instantaneous and reference volumes, -E and E0 are the instantaneous and reference internal energy (potential -plus kinetic), Ndof is the number of degrees of freedom used in the -definition of temperature, and kB is the Boltzmann constant. Delta is the +performed, *V* and :math:`V_0` are the instantaneous and reference volumes, +*E* and :math:`E_0` are the instantaneous and reference internal energy (potential +plus kinetic), :math:`N_{dof}` is the number of degrees of freedom used in the +definition of temperature, and :math:`k_B` is the Boltzmann constant. :math:`\Delta` is the negative deviation of the instantaneous temperature from the target temperature. -When the system reaches a stable equilibrium, the value of Delta should +When the system reaches a stable equilibrium, the value of :math:`\Delta` should fluctuate about zero. -The values of E0, V0, and P0 are the instantaneous values at the start of +The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the instantaneous values at the start of the simulation. These can be overridden using the fix\_modify keywords *e0*\ , *v0*\ , and *p0* described below. @@ -179,19 +181,20 @@ instructions on how to use the accelerated styles effectively. **Restart, fix\_modify, output, run start/stop, minimize info:** -This fix writes the values of E0, V0, and P0, as well as the -state of all the thermostat and barostat -variables to :doc:`binary restart files `. See the -:doc:`read_restart ` command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. +This fix writes the values of :math:`E_0`, :math:`V_0`, and :math:`P_0`, +as well as the state of all the thermostat and barostat variables to +:doc:`binary restart files `. See the :doc:`read_restart +` command for info on how to re-specify a fix in an input +script that reads a restart file, so that the operation of the fix +continues in an uninterrupted fashion. -The :doc:`fix_modify ` *e0*\ , *v0* and *p0* keywords -can be used to define the values of E0, V0, and P0. Note the -the values for *e0* and *v0* are extensive, and so must correspond -to the total energy and volume of the entire system, not energy and -volume per atom. If any of these quantities are not specified, then the -instantaneous value in the system at the start of the simulation is used. +The :doc:`fix_modify ` *e0*\ , *v0* and *p0* keywords can be +used to define the values of :math:`E_0`, :math:`V_0`, and +:math:`P_0`. Note the the values for *e0* and *v0* are extensive, and so +must correspond to the total energy and volume of the entire system, not +energy and volume per atom. If any of these quantities are not +specified, then the instantaneous value in the system at the start of +the simulation is used. The :doc:`fix_modify ` *temp* and *press* options are supported by these fixes. You can use them to assign a @@ -216,7 +219,7 @@ values are "intensive". The scalar is the cumulative energy change due to the fix. -The vector stores three quantities unique to this fix (Delta, Us, and up), +The vector stores three quantities unique to this fix (:math:`\Delta`, Us, and up), followed by all the internal Nose/Hoover thermostat and barostat variables defined for :doc:`fix npt `. Delta is the deviation of the temperature from the target temperature, given by the above equation. diff --git a/doc/src/fix_nve_spin.rst b/doc/src/fix_nve_spin.rst index 6caa7cc8a6..c66d107089 100644 --- a/doc/src/fix_nve_spin.rst +++ b/doc/src/fix_nve_spin.rst @@ -47,7 +47,7 @@ By default a spin-lattice integration is performed (lattice = moving). The *nve/spin* fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: -.. image:: Eqs/fix_integration_spin_stdecomposition.jpg +.. image:: JPG/fix_integration_spin_stdecomposition.jpg :align: center according to the implementation reported in :ref:`(Omelyan) `. diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 436b13d9bc..d71c969acf 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -46,8 +46,11 @@ configurations from the canonical ensemble :ref:`(Feynman) `. The classical partition function and its components are given by the following equations: -.. image:: Eqs/fix_pimd.jpg - :align: center +.. math:: + + Z = & \int d{\bf q} d{\bf p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ + H_{eff} = & \bigg(\sum_{i=1}^P \frac{p_i^2}{2m_i}\bigg) + V_{eff} \\ + V_{eff} = & \sum_{i=1}^P \bigg[ \frac{mP}{2\beta^2 \hbar^2} (q_i - q_{i+1})^2 + \frac{1}{P} V(q_i)\bigg] The interested user is referred to any of the numerous references on this methodology, but briefly, each quantum particle in a path diff --git a/doc/src/fix_rhok.rst b/doc/src/fix_rhok.rst index ba381a37d3..9374f43798 100644 --- a/doc/src/fix_rhok.rst +++ b/doc/src/fix_rhok.rst @@ -29,8 +29,12 @@ Description The fix applies a force to atoms given by the potential -.. image:: Eqs/fix_rhok.jpg - :align: center +.. math:: + + U = & \frac{1}{2} K (|\rho_{\vec{k}}| - a)^2 \\ + \rho_{\vec{k}} = & \sum_j^N \exp(-i\vec{k} \cdot \vec{r}_j )/\sqrt{N} \\ + \vec{k} = & (2\pi n_x /L_x , 2\pi n_y /L_y , 2\pi n_z/L_z ) + as described in :ref:`(Pedersen) `. diff --git a/doc/src/fix_rx.rst b/doc/src/fix_rx.rst index ce40a58524..2f0df1ebd5 100644 --- a/doc/src/fix_rx.rst +++ b/doc/src/fix_rx.rst @@ -46,13 +46,17 @@ defined within the file associated with this command. For a general reaction such that -.. image:: Eqs/fix_rx_reaction.jpg - :align: center +.. math:: + + \nu_{A}A + \nu_{B}B \rightarrow \nu_{C}C + the reaction rate equation is defined to be of the form -.. image:: Eqs/fix_rx_reactionRate.jpg - :align: center +.. math:: + + r = k(T)[A]^{\nu_{A}}[B]^{\nu_{B}} + In the current implementation, the exponents are defined to be equal to the stoichiometric coefficients. A given reaction set consisting @@ -121,12 +125,14 @@ irreversible reaction. After specifying the reaction, the reaction rate constant is determined through the temperature dependent Arrhenius equation: -.. image:: Eqs/fix_rx.jpg - :align: center +.. math:: + + k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} + where *A* is the Arrhenius factor in time units or concentration/time units, *n* is the unitless exponent of the temperature dependence, and -*E\_a* is the activation energy in energy units. The temperature +:math:`E_a` is the activation energy in energy units. The temperature dependence can be removed by specifying the exponent as zero. The internal temperature of the coarse-grained particles can be used @@ -136,13 +142,17 @@ be specified to compute a local-average particle internal temperature for use in the reaction rate constant expressions. The local-average particle internal temperature is defined as: -.. image:: Eqs/fix_rx_localTemp.jpg - :align: center +.. math:: + + \theta_i^{-1} = \frac{\sum_{j=1}\omega_{Lucy}\left(r_{ij}\right)\theta_j^{-1}}{\sum_{j=1}\omega_{Lucy}\left(r_{ij}\right)} + where the Lucy function is expressed as: -.. image:: Eqs/fix_rx_localTemp2.jpg - :align: center +.. math:: + + \omega_{Lucy}\left(r_{ij}\right) = \left( 1 + \frac{3r_{ij}}{r_c} \right) \left( 1 - \frac{r_{ij}}{r_c} \right)^3 + The self-particle interaction is included in the above equation. From fd8cd6faa57c28fcbf616ff01eacd3fc74243c46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Feb 2020 06:50:04 -0500 Subject: [PATCH 049/187] typeset hyperdynamics fix docs with embedded math --- doc/src/fix_hyper_global.rst | 84 ++++++------ doc/src/fix_hyper_local.rst | 239 ++++++++++++++++++----------------- 2 files changed, 167 insertions(+), 156 deletions(-) diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst index 809bd37981..2d0cda5970 100644 --- a/doc/src/fix_hyper_global.rst +++ b/doc/src/fix_hyper_global.rst @@ -58,65 +58,67 @@ Fichthorn as described in :ref:`(Miron) `. In LAMMPS we use a simplified version of bond-boost GHD where a single bond in the system is biased at any one timestep. -Bonds are defined between each pair of I,J atoms whose R0ij distance -is less than *cutbond*\ , when the system is in a quenched state +Bonds are defined between each pair of atoms *ij*\ , whose :math:`R^0_{ij}` +distance is less than *cutbond*\ , when the system is in a quenched state (minimum) energy. Note that these are not "bonds" in a covalent sense. A bond is simply any pair of atoms that meet the distance criterion. *Cutbond* is an argument to this fix; it is discussed -below. A bond is only formed if one or both of the I.J atoms are in +below. A bond is only formed if one or both of the *ij* atoms are in the specified group. -The current strain of bond IJ (when running dynamics) is defined as +The current strain of bond *ij* (when running dynamics) is defined as -.. parsed-literal:: +.. math:: - Eij = (Rij - R0ij) / R0ij + E_{ij} = \frac{R_{ij} - R^0_{ij}}{R^0_{ij}} -where Rij is the current distance between atoms I,J, and R0ij is the -equilibrium distance in the quenched state. +where :math:`R_{ij}` is the current distance between atoms *i* and *j*\ , +and :math:`R^0_{ij}` is the equilibrium distance in the quenched state. -The bias energy Vij of any bond IJ is defined as +The bias energy :math:`V_{ij}` of any bond between atoms *i* and *j* +is defined as -.. parsed-literal:: +.. math:: - Vij = Vmax \* (1 - (Eij/q)\^2) for abs(Eij) < qfactor - = 0 otherwise + V_{ij} = V^{max} \cdot \left( 1 - \left(\frac{E_{ij}}{q}\right)^2 \right) \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} -where the prefactor *Vmax* and the cutoff *qfactor* are arguments to +where the prefactor :math:`V^{max}` and the cutoff *qfactor* are arguments to this fix; they are discussed below. This functional form is an -inverse parabola centered at 0.0 with height Vmax and which goes to -0.0 at +/- qfactor. +inverse parabola centered at 0.0 with height :math:`V^{max}` and +which goes to 0.0 at +/- qfactor. -Let Emax = the maximum of abs(Eij) for all IJ bonds in the system on a -given timestep. On that step, Vij is added as a bias potential to -only the single bond with strain Emax, call it Vij(max). Note that -Vij(max) will be 0.0 if Emax >= qfactor on that timestep. Also note -that Vij(max) is added to the normal interatomic potential that is -computed between all atoms in the system at every step. +Let :math:`E^{max}` be the maximum of :math:`\left| E_{ij} \right|` +for all *ij* bonds in the system on a +given timestep. On that step, :math:`V_{ij}` is added as a bias potential +to only the single bond with strain :math:`E^{max}`, call it +:math:`V^{max}_{ij}`. Note that :math:`V^{max}_{ij}` will be 0.0 +if :math:`E^{max} >= \textrm{qfactor}` on that timestep. Also note +that :math:`V^{max}_{ij}` is added to the normal interatomic potential +that is computed between all atoms in the system at every step. -The derivative of Vij(max) with respect to the position of each atom -in the Emax bond gives a bias force Fij(max) acting on the bond as +The derivative of :math:`V^{max}_{ij}` with respect to the position of +each atom in the :math:`E^{max}` bond gives a bias force +:math:`F^{max}_{ij}` acting on the bond as -.. parsed-literal:: +.. math:: - Fij(max) = - dVij(max)/dEij = 2 Vmax Eij / qfactor\^2 for abs(Eij) < qfactor - = 0 otherwise + F^{max}_{ij} = - \frac{dV^{max}_{ij}}{dE_{ij}} = \frac{2 V^{max} E-{ij}}{\textrm{qfactor}^2} \textrm{ for } \left|E_{ij}\right| < \textrm{qfactor} \textrm{ or } 0 \textrm{ otherwise} which can be decomposed into an equal and opposite force acting on -only the two I,J atoms in the Emax bond. +only the two *ij* atoms in the :math:`E^{max}` bond. The time boost factor for the system is given each timestep I by -.. parsed-literal:: +.. math:: - Bi = exp(beta \* Vij(max)) + B_i = e^{\beta V^{max}_{ij}} -where beta = 1/kTequil, and *Tequil* is the temperature of the system -and an argument to this fix. Note that Bi >= 1 at every step. +where :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` is the temperature of the system +and an argument to this fix. Note that :math:`B_i >= 1` at every step. .. note:: @@ -125,21 +127,21 @@ and an argument to this fix. Note that Bi >= 1 at every step. constant-temperature (NVT) dynamics. LAMMPS does not check that this is done. -The elapsed time t\_hyper for a GHD simulation running for *N* +The elapsed time :math:`t_{hyper}` for a GHD simulation running for *N* timesteps is simply -.. parsed-literal:: +.. math:: - t_hyper = Sum (i = 1 to N) Bi \* dt + t_{hyper} = \sum_{i=1,N} B-i \cdot dt -where dt is the timestep size defined by the :doc:`timestep ` +where *dt* is the timestep size defined by the :doc:`timestep ` command. The effective time acceleration due to GHD is thus t\_hyper / N\*dt, where N\*dt is elapsed time for a normal MD run of N timesteps. Note that in GHD, the boost factor varies from timestep to timestep. -Likewise, which bond has Emax strain and thus which pair of atoms the -bias potential is added to, will also vary from timestep to timestep. +Likewise, which bond has :math:`E^{max}` strain and thus which pair of +atoms the bias potential is added to, will also vary from timestep to timestep. This is in contrast to local hyperdynamics (LHD) where the boost factor is an input parameter; see the :doc:`fix hyper/local ` doc page for details. @@ -150,9 +152,9 @@ factor is an input parameter; see the :doc:`fix hyper/local ` d Here is additional information on the input parameters for GHD. The *cutbond* argument is the cutoff distance for defining bonds -between pairs of nearby atoms. A pair of I,J atoms in their +between pairs of nearby atoms. A pair of *ij* atoms in their equilibrium, minimum-energy configuration, which are separated by a -distance Rij < *cutbond*\ , are flagged as a bonded pair. Setting +distance :math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting *cubond* to be ~25% larger than the nearest-neighbor distance in a crystalline lattice is a typical choice for solids, so that bonds exist only between nearest neighbor pairs. @@ -166,7 +168,7 @@ could still experience a non-zero bias force. If *qfactor* is set too large, then transitions from one energy basin to another are affected because the bias potential is non-zero at the transition state (e.g. saddle point). If *qfactor* is set too small -than little boost is achieved because the Eij strain of some bond in +than little boost is achieved because the :math:`E_{ij}` strain of some bond in the system will (nearly) always exceed *qfactor*\ . A value of 0.3 for *qfactor* is typically reasonable. @@ -220,7 +222,7 @@ scalar is the magnitude of the bias potential (energy units) applied on the current timestep. The vector stores the following quantities: * 1 = boost factor on this step (unitless) -* 2 = max strain Eij of any bond on this step (absolute value, unitless) +* 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) * 3 = ID of first atom in the max-strain bond * 4 = ID of second atom in the max-strain bond * 5 = average # of bonds/atom on this step diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 335cd10f69..d7d0f012b6 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -77,66 +77,66 @@ To understand this description, you should first read the description of the GHD algorithm on the :doc:`fix hyper/global ` doc page. This description of LHD builds on the GHD description. -The definition of bonds and Eij are the same for GHD and LHD. The -formulas for Vij(max) and Fij(max) are also the same except for a -pre-factor Cij, explained below. +The definition of bonds and :math:`E_{ij}` are the same for GHD and LHD. +The formulas for :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}` are also +the same except for a pre-factor :math:`C_{ij}`, explained below. -The bias energy Vij applied to a bond IJ with maximum strain is +The bias energy :math:`V_{ij}` applied to a bond *ij* with maximum strain is -.. parsed-literal:: +.. math:: - Vij(max) = Cij \* Vmax \* (1 - (Eij/q)\^2) for abs(Eij) < qfactor - = 0 otherwise + V^{max}_{ij} = C_{ij} \cdot V^{max} \cdot \left(1 - \left(\frac{E_{ij}}{q}\right)^2\right) \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} -The derivative of Vij(max) with respect to the position of each atom -in the IJ bond gives a bias force Fij(max) acting on the bond as +The derivative of :math:`V^{max}_{ij}` with respect to the position of +each atom in the *ij* bond gives a bias force :math:`F^{max}_{ij}` acting +on the bond as -.. parsed-literal:: +.. math:: - Fij(max) = - dVij(max)/dEij = 2 Cij Vmax Eij / qfactor\^2 for abs(Eij) < qfactor - = 0 otherwise + F^{max}_{ij} = - \frac{dV^{max}_{ij}}{dE_{ij}} = 2 C_{ij} V^{max} \frac{E_{ij}}{qfactor^2} \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} which can be decomposed into an equal and opposite force acting on -only the two I,J atoms in the IJ bond. +only the two atoms *i* and *j* in the *ij* bond. The key difference is that in GHD a bias energy and force is added (on a particular timestep) to only one bond (pair of atoms) in the system, -which is the bond with maximum strain Emax. +which is the bond with maximum strain :math:`E^{max}`. In LHD, a bias energy and force can be added to multiple bonds -separated by the specified *Dcut* distance or more. A bond IJ is +separated by the specified *Dcut* distance or more. A bond *ij* is biased if it is the maximum strain bond within its local -"neighborhood", which is defined as the bond IJ plus any neighbor -bonds within a distance *Dcut* from IJ. The "distance" between bond -IJ and bond KL is the minimum distance between any of the IK, IL, JK, -JL pairs of atoms. +"neighborhood", which is defined as the bond *ij* plus any neighbor +bonds within a distance *Dcut* from *ij*. The "distance" between bond +*ij* and bond *kl* is the minimum distance between any of the *ik*, *il*, +*jk*, and *jl* pairs of atoms. For a large system, multiple bonds will typically meet this -requirement, and thus a bias potential Vij(max) will be applied to -many bonds on the same timestep. +requirement, and thus a bias potential :math:`V^{max}_{ij}` will be +applied to many bonds on the same timestep. -In LHD, all bonds store a Cij prefactor which appears in the Vij(max) -and Fij(max) equations above. Note that the Cij factor scales the -strength of the bias energy and forces whenever bond IJ is the maximum -strain bond in its neighborhood. +In LHD, all bonds store a :math:`C_{ij}` prefactor which appears in +the :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}equations above. Note +that the :math:`C_{ij}` factor scales the strength of the bias energy +and forces whenever bond *ij* is the maximum strain bond in its neighborhood. -Cij is initialized to 1.0 when a bond between the I,J atoms is first -defined. The specified *Btarget* factor is then used to adjust the -Cij prefactors for each bond every timestep in the following manner. +:math:`C_{ij}` is initialized to 1.0 when a bond between the *ij* atoms +is first defined. The specified *Btarget* factor is then used to adjust the +:math:`C_{ij}` prefactors for each bond every timestep in the following manner. -An instantaneous boost factor Bij is computed each timestep +An instantaneous boost factor :math:`B_{ij}` is computed each timestep for each bond, as -.. parsed-literal:: +.. math:: - Bij = exp(beta \* Vkl(max)) + B_{ij} = e^{\beta V^{max}_{kl}} -where Vkl(max) is the bias energy of the maxstrain bond KL within bond -IJ's neighborhood, beta = 1/kTequil, and *Tequil* is the temperature -of the system and an argument to this fix. +where :math:`V^{max}_{kl}` is the bias energy of the maxstrain bond *kl* +within bond *ij*\ 's neighborhood, :math:`\beta = \frac{1}{kT_{equil}}`, +and :math:`T_{equil}` is the temperature of the system and an argument +to this fix. .. note:: @@ -146,28 +146,32 @@ of the system and an argument to this fix. running constant-temperature (NVT) dynamics. LAMMPS does not check that this is done. -Note that if IJ = KL, then bond IJ is a biased bond on that timestep, -otherwise it is not. But regardless, the boost factor Bij can be -thought of an estimate of time boost currently being applied within a -local region centered on bond IJ. For LHD, we want this to be the -specified *Btarget* value everywhere in the simulation domain. +Note that if *ij*\ == *kl*\ , then bond *ij* is a biased bond on that +timestep, otherwise it is not. But regardless, the boost factor +:math:`B_{ij}` can be thought of an estimate of time boost currently +being applied within a local region centered on bond *ij*. For LHD, +we want this to be the specified *Btarget* value everywhere in the +simulation domain. -To accomplish this, if Bij < Btarget, the Cij prefactor for bond IJ is -incremented on the current timestep by an amount proportional to the -inverse of the specified *alpha* and the difference (Bij - Btarget). -Conversely if Bij > Btarget, Cij is decremented by the same amount. -This procedure is termed "boostostatting" in -:ref:`(Voter2013) `. It drives all of the individual Cij to -values such that when Vij\ *max* is applied as a bias to bond IJ, the -resulting boost factor Bij will be close to *Btarget* on average. +To accomplish this, if :math:`B_{ij} < B_{target}`, the :math:`C_{ij}` +prefactor for bond *ij* is incremented on the current timestep by an +amount proportional to the inverse of the specified *alpha* and the +difference (:math:`B_{ij} - B_{target}`). +Conversely if :math:`B_{ij} > B_{target}`, :math:`C_{ij}` is decremented +by the same amount. +This procedure is termed "boostostatting" in :ref:`(Voter2013) `. +It drives all of the individual :math:`C_{ij}` to +values such that when :math:`V^{max}_{ij}` is applied as a bias to +bond *ij*, the resulting boost factor :math:`B_{ij}` will be close +to :math:`B_{target}` on average. Thus the LHD time acceleration factor for the overall system is effectively *Btarget*\ . -Note that in LHD, the boost factor *Btarget* is specified by the user. +Note that in LHD, the boost factor :math:`B_{target}` is specified by the user. This is in contrast to global hyperdynamics (GHD) where the boost -factor varies each timestep and is computed as a function of *Vmax*\ , -Emax, and *Tequil*\ ; see the :doc:`fix hyper/global ` -doc page for details. +factor varies each timestep and is computed as a function of :math:`V_{max}`, +:math:`E_{max}`, and :math:`T_{equil}`; see the +:doc:`fix hyper/global ` doc page for details. ---------- @@ -182,7 +186,7 @@ The *Dcut*\ , *alpha*\ , and *Btarget* parameters are unique to LHD. The *cutbond* argument is the cutoff distance for defining bonds between pairs of nearby atoms. A pair of I,J atoms in their equilibrium, minimum-energy configuration, which are separated by a -distance Rij < *cutbond*\ , are flagged as a bonded pair. Setting +distance :math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting *cubond* to be ~25% larger than the nearest-neighbor distance in a crystalline lattice is a typical choice for solids, so that bonds exist only between nearest neighbor pairs. @@ -190,37 +194,40 @@ exist only between nearest neighbor pairs. The *qfactor* argument is the limiting strain at which the bias potential goes to 0.0. It is dimensionless, so a value of 0.3 means a bond distance can be up to 30% larger or 30% smaller than the -equilibrium (quenched) R0ij distance and the two atoms in the bond +equilibrium (quenched) :math:`R^0_{ij}` distance and the two atoms in the bond could still experience a non-zero bias force. If *qfactor* is set too large, then transitions from one energy basin to another are affected because the bias potential is non-zero at the transition state (e.g. saddle point). If *qfactor* is set too small -than little boost can be achieved because the Eij strain of some bond in +than little boost can be achieved because the :math:`E_{ij}` strain of +some bond in the system will (nearly) always exceed *qfactor*\ . A value of 0.3 for *qfactor* is typically a reasonable value. The *Vmax* argument is a fixed prefactor on the bias potential. There -is a also a dynamic prefactor Cij, driven by the choice of *Btarget* -as discussed above. The product of these should be a value less than +is a also a dynamic prefactor :math:`C_{ij}`, driven by the choice of +*Btarget* as discussed above. The product of these should be a value less than the smallest barrier height for an event to occur. Otherwise the applied bias potential may be large enough (when added to the interatomic potential) to produce a local energy basin with a maxima in the center. This can produce artificial energy minima in the same -basin that trap an atom. Or if Cij\*\ *Vmax* is even larger, it may +basin that trap an atom. Or if :math:`C_{ij} \cdot V^{max}` is even +larger, it may induce an atom(s) to rapidly transition to another energy basin. Both cases are "bad dynamics" which violate the assumptions of LHD that guarantee an accelerated time-accurate trajectory of the system. .. note:: - It may seem that *Vmax* can be set to any value, and Cij will - compensate to reduce the overall prefactor if necessary. However the - Cij are initialized to 1.0 and the boostostatting procedure typically - operates slowly enough that there can be a time period of bad dynamics - if *Vmax* is set too large. A better strategy is to set *Vmax* to the + It may seem that :math:`V^{max}` can be set to any value, and + :math:`C_{ij}` will compensate to reduce the overall prefactor + if necessary. However the :math:`C_{ij}` are initialized to 1.0 + and the boostostatting procedure typically operates slowly enough + that there can be a time period of bad dynamics if :math:`V^{max}` + is set too large. A better strategy is to set :math:`V^{max}` to the slightly smaller than the lowest barrier height for an event (the same - as for GHD), so that the Cij remain near unity. + as for GHD), so that the :math:`C_{ij}` remain near unity. The *Tequil* argument is the temperature at which the system is simulated; see the comment above about the :doc:`fix langevin ` thermostatting. It is also part of the @@ -262,11 +269,11 @@ half the *cutbond* parameter as an estimate to warn if the ghost cutoff is not long enough. As described above the *alpha* argument is a pre-factor in the -boostostat update equation for each bond's Cij prefactor. *Alpha* is -specified in time units, similar to other thermostat or barostat +boostostat update equation for each bond's :math:`C_{ij}` prefactor. +*Alpha* is specified in time units, similar to other thermostat or barostat damping parameters. It is roughly the physical time it will take the -boostostat to adjust a Cij value from a too high (or too low) value to -a correct one. An *alpha* setting of a few ps is typically good for +boostostat to adjust a :math:`C_{ij}` value from a too high (or too low) +value to a correct one. An *alpha* setting of a few ps is typically good for solid-state systems. Note that the *alpha* argument here is the inverse of the alpha parameter discussed in :ref:`(Voter2013) `. @@ -276,25 +283,26 @@ that all the atoms in the system will experience. The elapsed time t\_hyper for an LHD simulation running for *N* timesteps is simply -.. parsed-literal:: +.. math:: - t_hyper = Btarget \* N\*dt + t_{hyper} = B_{target} \cdot N \cdot dt -where dt is the timestep size defined by the :doc:`timestep ` -command. The effective time acceleration due to LHD is thus t\_hyper / -N\*dt = Btarget, where N\*dt is elapsed time for a normal MD run -of N timesteps. +where *dt* is the timestep size defined by the :doc:`timestep ` +command. The effective time acceleration due to LHD is thus +:math:`\frac{t_{hyper}}{N\cdot dt} = B_{target}`, where :math:`N\cdot dt` +is the elapsed time for a normal MD run of N timesteps. You cannot choose an arbitrarily large setting for *Btarget*\ . The maximum value you should choose is -.. parsed-literal:: +.. math:: - Btarget = exp(beta \* Vsmall) + B_{target} = e^{\beta V_{small}} -where Vsmall is the smallest event barrier height in your system, beta -= 1/kTequil, and *Tequil* is the specified temperature of the system +where :math:`V_{small}` is the smallest event barrier height in your +system, :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` +is the specified temperature of the system (both by this fix and the Langevin thermostat). Note that if *Btarget* is set smaller than this, the LHD simulation @@ -315,41 +323,42 @@ time (t\_hyper equation above) will be shorter. Here is additional information on the optional keywords for this fix. -The *bound* keyword turns on min/max bounds for bias coefficients Cij -for all bonds. Cij is a prefactor for each bond on the bias potential -of maximum strength Vmax. Depending on the choice of *alpha* and -*Btarget* and *Vmax*\ , the boostostatting can cause individual Cij -values to fluctuate. If the fluctuations are too large Cij\*Vmax can -exceed low barrier heights and induce bad event dynamics. Bounding -the Cij values is a way to prevent this. If *Bfrac* is set to -1 or -any negative value (the default) then no bounds are enforced on Cij -values (except they must always be >= 0.0). A *Bfrac* setting >= 0.0 -sets a lower bound of 1.0 - Bfrac and upper bound of 1.0 + Bfrac on -each Cij value. Note that all Cij values are initialized to 1.0 when -a bond is created for the first time. Thus *Bfrac* limits the bias -potential height to *Vmax* +/- *Bfrac*\ \*\ *Vmax*\ . +The *bound* keyword turns on min/max bounds for bias coefficients +:math:`C_{ij}` for all bonds. :math:`C_{ij}` is a prefactor for each bond on +the bias potential of maximum strength :math:`V^{max}`. Depending on the +choice of *alpha* and *Btarget* and *Vmax*\ , the boostostatting can cause +individual :math:`C_{ij}` values to fluctuate. If the fluctuations are too +large :math:`C_{ij} \cdot V^{max}` can exceed low barrier heights and induce +bad event dynamics. Bounding the :math:`C_{ij}` values is a way to prevent +this. If *Bfrac* is set to -1 or any negative value (the default) then no +bounds are enforced on :math:`C_{ij}` values (except they must always +be >= 0.0). A *Bfrac* setting >= 0.0 +sets a lower bound of 1.0 - Bfrac and upper bound of 1.0 + Bfrac on each +:math:`C_{ij}` value. Note that all :math:`C_{ij}` values are initialized +to 1.0 when a bond is created for the first time. Thus *Bfrac* limits the +bias potential height to *Vmax* +/- *Bfrac*\ \*\ *Vmax*\ . -The *reset* keyword allow *Vmax* to be adjusted dynamically depending -on the average value of all Cij prefactors. This can be useful if you +The *reset* keyword allow *Vmax* to be adjusted dynamically depending on the +average value of all :math:`C_{ij}` prefactors. This can be useful if you are unsure what value of *Vmax* will match the *Btarget* boost for the -system. The Cij values will then adjust in aggregate (up or down) so -that Cij\*Vmax produces a boost of *Btarget*\ , but this may conflict -with the *bound* keyword settings. By using *bound* and *reset* -together, *Vmax* itself can be reset, and desired bounds still applied -to the Cij values. +system. The :math:`C_{ij}` values will then adjust in aggregate (up or down) +so that :math:`C_{ij} \cdot V^{max}` produces a boost of *Btarget*\ , but this +may conflict with the *bound* keyword settings. By using *bound* and *reset* +together, :math:`V^{max}` itself can be reset, and desired bounds still applied +to the :math:`C_{ij}` values. A setting for *Rfreq* of -1 (the default) means *Vmax* never changes. -A setting of 0 means *Vmax* is adjusted every time an event occurs and +A setting of 0 means :math:`V^{max}` is adjusted every time an event occurs and bond pairs are recalculated. A setting of N > 0 timesteps means -*Vmax* is adjusted on the first time an event occurs on a timestep >= -N steps after the previous adjustment. The adjustment to *Vmax* is -computed as follows. The current average of all Cij\*Vmax values is -computed and the *Vmax* is reset to that value. All Cij values are -changed to new prefactors such the new Cij\*Vmax is the same as it was -previously. If the *bound* keyword was used, those bounds are -enforced on the new Cij values. Henceforth, new bonds are assigned a -Cij = 1.0, which means their bias potential magnitude is the new -*Vmax*\ . +:math:`V^{max}` is adjusted on the first time an event occurs on a timestep >= +N steps after the previous adjustment. The adjustment to :math:`V^{max}` is +computed as follows. The current average of all :math:`C_{ij} \cdot V^{max}` +values is computed and the :math:`V^{max}` is reset to that value. All +:math:`C_{ij}` values are changed to new prefactors such the new +:math:`C_{ij} \cdot V^{max}` is the same as it was previously. If the +*bound* keyword was used, those bounds are enforced on the new :math:`C_{ij}` +values. Henceforth, new bonds are assigned a :math:`C_{ij} = 1.0`, which +means their bias potential magnitude is the new :math:`V^{max}`. The *check/ghost* keyword turns on extra computation each timestep to compute statistics about ghost atoms used to determine which bonds to @@ -390,8 +399,8 @@ vector stores the following quantities: * 1 = average boost for all bonds on this step (unitless) * 2 = # of biased bonds on this step -* 3 = max strain Eij of any bond on this step (absolute value, unitless) -* 4 = value of Vmax on this step (energy units) +* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) +* 4 = value of :math:`V^{max}` on this step (energy units) * 5 = average bias coeff for all bonds on this step (unitless) * 6 = min bias coeff for all bonds on this step (unitless) * 7 = max bias coeff for all bonds on this step (unitless) @@ -428,12 +437,12 @@ multiple runs (since the point in the input script the fix was defined). For value 10, each bond instantaneous boost factor is given by the -equation for Bij above. The total system boost (average across all +equation for :math:`B_{ij}` above. The total system boost (average across all bonds) fluctuates, but should average to a value close to the -specified Btarget. +specified :math:`B_{target}`. For value 12, the numerator is a count of all biased bonds on each -timestep whose bias energy = 0.0 due to Eij >= *qfactor*\ . The +timestep whose bias energy = 0.0 due to :math:`E_{ij} >= qfactor`. The denominator is the count of all biased bonds on all timesteps. For value 13, the numerator is a count of all biased bonds on each @@ -522,12 +531,12 @@ The scalar and vector values calculated by this fix are all "intensive". This fix also computes a local vector of length the number of bonds -currently in the system. The value for each bond is its Cij prefactor -(bias coefficient). These values can be can be accessed by various +currently in the system. The value for each bond is its :math:`C_{ij}` +prefactor (bias coefficient). These values can be can be accessed by various :doc:`output commands `. A particularly useful one is the :doc:`fix ave/histo ` command which can be used to histogram the Cij values to see if they are distributed reasonably -close to 1.0, which indicates a good choice of *Vmax*\ . +close to 1.0, which indicates a good choice of :math:`V^{max}`. The local values calculated by this fix are unitless. From 0e2604fc80519d92ba3391249d48b9f8442e832d Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Sat, 15 Feb 2020 16:19:39 +0100 Subject: [PATCH 050/187] Convert documentation of compute_fep and pair_fep_soft to mathjax --- doc/src/Eqs/compute_fep_bar.jpg | Bin 18106 -> 0 bytes doc/src/Eqs/compute_fep_bar.tex | 7 - doc/src/Eqs/compute_fep_fdti.jpg | Bin 15544 -> 0 bytes doc/src/Eqs/compute_fep_fdti.tex | 10 -- doc/src/Eqs/compute_fep_fep.jpg | Bin 18055 -> 0 bytes doc/src/Eqs/compute_fep_fep.tex | 9 -- doc/src/Eqs/compute_fep_lambda.jpg | Bin 10511 -> 0 bytes doc/src/Eqs/compute_fep_lambda.tex | 10 -- doc/src/Eqs/compute_fep_ti.jpg | Bin 18149 -> 0 bytes doc/src/Eqs/compute_fep_ti.tex | 10 -- doc/src/Eqs/compute_fep_u.jpg | Bin 9337 -> 0 bytes doc/src/Eqs/compute_fep_u.tex | 7 - doc/src/Eqs/compute_fep_vol.jpg | Bin 15209 -> 0 bytes doc/src/Eqs/compute_fep_vol.tex | 9 -- doc/src/Eqs/pair_coul_soft.jpg | Bin 11309 -> 0 bytes doc/src/Eqs/pair_coul_soft.tex | 10 -- 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--git a/doc/src/Eqs/compute_fep_vol.tex b/doc/src/Eqs/compute_fep_vol.tex deleted file mode 100644 index 0301e39788..0000000000 --- a/doc/src/Eqs/compute_fep_vol.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\[ \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - - \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) -\right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} \] - -\end{document} diff --git a/doc/src/Eqs/pair_coul_soft.jpg b/doc/src/Eqs/pair_coul_soft.jpg deleted file mode 100644 index dad9c745ba6bbb555427ca7b6fb448bc2853caed..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11309 zcmbVw2V7HIv+oX_08#}N=}nFFKtK=#0wF*MH8e4X03n1Vl!Sz?s3@Q!c*KH;VgW@! z=>pObJ*e0K1q2eif+QA<63E+}^WAgKyZ3kR_ud_Td*{!rS!>PAT5HeD5)hJDT$ask01afw7Z*b3MjOS|E9$;02~Pbo|=04>FWN?|9?Wt#KdF<06_de zY3t~i6e5WCgE)c3NL=OfK&%!;S;b-!t2h}{5X9?NG3igd^$(dp@s3p-O{GPHGOIc# 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The :doc:`fix adapt ` command can be used to define the stages of :math:`\lambda` at which the derivative is calculated and averaged. @@ -109,16 +120,23 @@ choosing a very small perturbation :math:`\delta` the thermodynamic integration method can be implemented using a numerical evaluation of the derivative of the potential energy with respect to :math:`\lambda`: -.. image:: Eqs/compute_fep_ti.jpg - :align: center +.. math:: + + \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left< \frac{\partial + U(\lambda)}{\partial\lambda} \right>_\lambda \mathrm{d}\lambda \approx + \sum_{i=0}^{n-1} w_i \left< \frac{U(\lambda_{i} + \delta) - + U(\lambda_i)}{\delta} \right>_{\lambda_i} Another technique to calculate free energy differences is the acceptance ratio method :ref:`(Bennet) `, which can be implemented by calculating the potential energy differences with :math:`\delta` = 1.0 on both the forward and reverse routes: -.. image:: Eqs/compute_fep_bar.jpg - :align: center +.. math:: + + \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT + \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 + + \Delta_0^1A \right) /kT \right]} \right>_1 The value of the free energy difference is determined by numerical root finding to establish the equality. @@ -265,9 +283,12 @@ If the keyword *volume* = *yes*\ , then the Boltzmann term is multiplied by the volume so that correct ensemble averaging can be performed over trajectories during which the volume fluctuates or changes :ref:`(Allen and Tildesley) `: -.. image:: Eqs/compute_fep_vol.jpg - :align: center +.. math:: + \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - + \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) + \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} + ---------- @@ -314,31 +335,21 @@ The option defaults are *tail* = *no*\ , *volume* = *no*\ . .. _Pearlman: - - **(Pearlman)** Pearlman, J Chem Phys, 98, 1487 (1994) .. _Mezei: - - **(Mezei)** Mezei, J Chem Phys, 86, 7084 (1987) .. _Bennet: - - **(Bennet)** Bennet, J Comput Phys, 22, 245 (1976) .. _BoreschKarplus: - - **(BoreschKarplus)** Boresch and Karplus, J Phys Chem A, 103, 103 (1999) .. _AllenTildesley: - - **(AllenTildesley)** Allen and Tildesley, Computer Simulation of Liquids, Oxford University Press (1987) diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 20bd84a567..263b52cacf 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -187,8 +187,14 @@ are suited for "alchemical" free energy calculations using the :doc:`fix adapt/f The *lj/cut/soft* style and related sub-styles compute the 12-6 Lennard-Jones and Coulomb potentials modified by a soft core, with the functional form -.. image:: Eqs/pair_lj_soft.jpg - :align: center +.. math:: + + E = \lambda^n 4 \epsilon \left\{ + \frac{1}{ \left[ \alpha_{\mathrm{LJ}} (1-\lambda)^2 + + \left( \displaystyle\frac{r}{\sigma} \right)^6 \right]^2 } - + \frac{1}{ \alpha_{\mathrm{LJ}} (1-\lambda)^2 + + \left( \displaystyle\frac{r}{\sigma} \right)^6 } + \right\} \qquad r < r_c The *lj/class2/soft* style is a 9-6 potential with the exponent of the denominator of the first term in brackets taking the value 1.5 instead of 2 @@ -197,25 +203,30 @@ denominator of the first term in brackets taking the value 1.5 instead of 2 Coulomb interactions can also be damped with a soft core at short distance, -.. image:: Eqs/pair_coul_soft.jpg - :align: center +.. math:: -In the Coulomb part C is an energy-conversion constant, q\_i and q\_j -are the charges on the 2 atoms, and epsilon is the dielectric constant -which can be set by the :doc:`dielectric ` command. + E = \lambda^n \frac{ C q_i q_j}{\epsilon \left[ \alpha_{\mathrm{C}} + (1-\lambda)^2 + r^2 \right]^{1/2}} \qquad r < r_c -The coefficient lambda is an activation parameter. When lambda = 1 the pair -potential is identical to a Lennard-Jones term or a Coulomb term or a -combination of both. When lambda = 0 the interactions are deactivated. The -transition between these two extrema is smoothed by a soft repulsive core in -order to avoid singularities in potential energy and forces when sites are -created or annihilated and can overlap :ref:`(Beutler) `. +In the Coulomb part :math:`C` is an energy-conversion constant, :math:`q_i` and +:math:`q_j` are the charges on the 2 atoms, and epsilon is the dielectric +constant which can be set by the :doc:`dielectric ` command. -The parameters n, alpha\_LJ and alpha\_C are set in the -:doc:`pair_style ` command, before the cutoffs. Usual choices for the -exponent are n = 2 or n = 1. For the remaining coefficients alpha\_LJ = 0.5 and -alpha\_C = 10 Angstrom\^2 are appropriate choices. Plots of the 12/6 LJ and -Coulomb terms are shown below, for lambda ranging from 1 to 0 every 0.1. +The coefficient lambda is an activation parameter. When :math:`\lambda = 1` the +pair potential is identical to a Lennard-Jones term or a Coulomb term or a +combination of both. When :math:`\lambda = 0` the interactions are +deactivated. The transition between these two extrema is smoothed by a soft +repulsive core in order to avoid singularities in potential energy and forces +when sites are created or annihilated and can overlap :ref:`(Beutler) +`. + +The parameters :math:`n`, :math:`\alpha_\mathrm{LJ}` and +:math:`\alpha_\mathrm{C}` are set in the :doc:`pair_style ` command, +before the cutoffs. Usual choices for the exponent are :math:`n = 2` or +:math:`n = 1`. For the remaining coefficients :math:`\alpha_\mathrm{LJ} = 0.5` +and :math:`\alpha_\mathrm{C} = 10~\text{A}^2` are appropriate choices. Plots of +the 12-6 LJ and Coulomb terms are shown below, for lambda ranging from 1 to 0 +every 0.1. .. image:: JPG/lj_soft.jpg .. image:: JPG/coul_soft.jpg @@ -225,12 +236,12 @@ For the *lj/cut/coul/cut/soft* or *lj/cut/coul/long/soft* pair styles, as well as for the equivalent *class2* versions, the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the data file or restart files read by -the :doc:`read_data ` or :doc:`read_restart ` commands, or -by mixing as described below: +the :doc:`read_data ` or :doc:`read_restart ` commands, +or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* lambda (activation parameter, between 0 and 1) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\lambda` (activation parameter, between 0 and 1) * cutoff1 (distance units) * cutoff2 (distance units) @@ -245,61 +256,62 @@ since it has no Coulombic terms. For the *coul/cut/soft* and specified. Style *lj/cut/tip4p/long/soft* implements a soft-core version of the TIP4P water -model. The usage of the TIP4P pair style is documented in the -:doc:`pair_lj ` styles. In the soft version the parameters n, alpha\_LJ -and alpha\_C are set in the :doc:`pair_style ` command, after the -specific parameters of the TIP4P water model and before the cutoffs. The -activation parameter lambda is supplied as an argument of the -:doc:`pair_coeff ` command, after epsilon and sigma and before the -optional cutoffs. +model. The usage of the TIP4P pair style is documented in the :doc:`pair_lj +` styles. In the soft version the parameters :math:`n`, +:math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm {C}` are set in the +:doc:`pair_style ` command, after the specific parameters of the +TIP4P water model and before the cutoffs. The activation parameter lambda is +supplied as an argument of the :doc:`pair_coeff ` command, after +epsilon and sigma and before the optional cutoffs. Style *lj/charmm/coul/long/soft* implements a soft-core version of the modified -12-6 LJ potential used in CHARMM and documented in the -:doc:`pair_style lj/charmm/coul/long ` style. In the soft version the parameters n, -alpha\_LJ and alpha\_C are set in the :doc:`pair_style ` command, before -the global cutoffs. The activation parameter lambda is introduced as an argument -of the :doc:`pair_coeff ` command, after epsilon and sigma and -before the optional eps14 and sigma14. +12-6 LJ potential used in CHARMM and documented in the :doc:`pair_style +lj/charmm/coul/long ` style. In the soft version the parameters +:math:`n`, :math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm{C}` are set in +the :doc:`pair_style ` command, before the global cutoffs. The +activation parameter lambda is introduced as an argument of the :doc:`pair_coeff +` command, after :math:`\epsilon` and :math:`\sigma` and before the +optional eps14 and sigma14. Style *lj/class2/soft* implements a soft-core version of the 9-6 potential in -:doc:`pair_style lj/class2 `. In the soft version the parameters n, alpha\_LJ -and alpha\_C are set in the :doc:`pair_style ` command, before the -global cutoffs. The activation parameter lambda is introduced as an argument of -the the :doc:`pair_coeff ` command, after epsilon and sigma and before -the optional cutoffs. +:doc:`pair_style lj/class2 `. In the soft version the parameters +:math:`n`, :math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm{C}` are set in the +:doc:`pair_style ` command, before the global cutoffs. The +activation parameter lambda is introduced as an argument of the the +:doc:`pair_coeff ` command, after :math:`\epsilon` and +:math:`\sigma` and before the optional cutoffs. -The *coul/cut/soft*\ , *coul/long/soft* and *tip4p/long/soft* sub-styles -are designed to be combined with other pair potentials via the -:doc:`pair_style hybrid/overlay ` command. This is because -they have no repulsive core. Hence, if used by themselves, there will -be no repulsion to keep two oppositely charged particles from -overlapping each other. In this case, if lambda = 1, a singularity may -occur. These sub-styles are suitable to represent charges embedded in -the Lennard-Jones radius of another site (for example hydrogen atoms -in several water models). +The *coul/cut/soft*\ , *coul/long/soft* and *tip4p/long/soft* sub-styles are +designed to be combined with other pair potentials via the :doc:`pair_style +hybrid/overlay ` command. This is because they have no repulsive +core. Hence, if used by themselves, there will be no repulsion to keep two +oppositely charged particles from overlapping each other. In this case, if +:math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to +represent charges embedded in the Lennard-Jones radius of another site (for +example hydrogen atoms in several water models). .. note:: - When using the soft-core Coulomb potentials with long-range - solvers (\ *coul/long/soft*\ , *lj/cut/coul/long/soft*\ , etc.) in a free - energy calculation in which sites holding electrostatic charges are - being created or annihilated (using :doc:`fix adapt/fep ` - and :doc:`compute fep `) it is important to adapt both the - lambda activation parameter (from 0 to 1, or the reverse) and the - value of the charge (from 0 to its final value, or the reverse). This - ensures that long-range electrostatic terms (kspace) are correct. It - is not necessary to use soft-core Coulomb potentials if the van der - Waals site is present during the free-energy route, thus avoiding - overlap of the charges. Examples are provided in the LAMMPS source - directory tree, under examples/USER/fep. + When using the soft-core Coulomb potentials with long-range solvers (\ + *coul/long/soft*\ , *lj/cut/coul/long/soft*\ , etc.) in a free energy + calculation in which sites holding electrostatic charges are being created or + annihilated (using :doc:`fix adapt/fep ` and :doc:`compute fep + `) it is important to adapt both the :math:`\lambda` activation + parameter (from 0 to 1, or the reverse) and the value of the charge (from 0 + to its final value, or the reverse). This ensures that long-range + electrostatic terms (kspace) are correct. It is not necessary to use + soft-core Coulomb potentials if the van der Waals site is present during the + free-energy route, thus avoiding overlap of the charges. Examples are + provided in the LAMMPS source directory tree, under examples/USER/fep. .. note:: - To avoid division by zero do not set sigma = 0 in the *lj/cut/soft* and - related styles; use the lambda parameter instead to activate/deactivate - interactions, or use epsilon = 0 and sigma = 1. Alternatively, when sites do not - interact though the Lennard-Jones term the *coul/long/soft* or similar sub-style - can be used via the :doc:`pair_style hybrid/overlay ` command. + To avoid division by zero do not set :math:`\sigma = 0` in the *lj/cut/soft* + and related styles; use the lambda parameter instead to activate/deactivate + interactions, or use :math:`\epsilon = 0` and :math:`\sigma = 1`. + Alternatively, when sites do not interact though the Lennard-Jones term + the *coul/long/soft* or similar sub-style can be used via the + :doc:`pair_style hybrid/overlay ` command. ---------- @@ -309,15 +321,25 @@ The *morse/soft* variant modifies the :doc:`pair_morse ` style at short range to have a soft core. The functional form differs from that of the *lj/soft* styles, and is instead given by: -.. image:: Eqs/pair_morse_soft.jpg - :align: center +.. math:: + + \begin{split} + s(\lambda) =& (1 - \lambda) / (1 - \lambda_f), \qquad B = -2D e^{-2 \alpha + r_0} (e^{\alpha r_0} - 1) / 3 \\ + E =& D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + + s(\lambda) B e^{-3\alpha(r-r_0)}, \qquad \hspace{2.85em}\lambda \geq + \lambda_f,\quad r < r_c \\ + E =& \left( D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} + \right] + B e^{-3\alpha(r-r_0)} \right)(\lambda/\lambda_f)^n, \qquad \lambda + < \lambda_f,\quad r < r_c + \end{split} The *morse/soft* style requires the following pair coefficients: -* D0 (energy units) -* alpha (1/distance units) -* r0 (distance units) -* lambda (unitless, between 0.0 and 1.0) +* :math:`D_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`r_0` (distance units) +* :math:`\lambda` (unitless, between 0.0 and 1.0) * cutoff (distance units) The last coefficient is optional. If not specified, the global morse cutoff is @@ -338,9 +360,10 @@ These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. +You can specify the accelerated styles explicitly in your input script by +including their suffix, or you can use the :doc:`-suffix command-line switch +` when you invoke LAMMPS, or you can use the :doc:`suffix ` +command in your input script. See the :doc:`Speed packages ` doc page for more instructions on how to use the accelerated styles effectively. @@ -351,16 +374,16 @@ instructions on how to use the accelerated styles effectively. **Mixing, shift, tail correction, restart info**\ : -The different versions of the *lj/cut/soft* pair styles support mixing. For atom -type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff -distance for these pair style can be mixed. The default mix value is -*geometric* for 12-6 styles. +The different versions of the *lj/cut/soft* pair styles support mixing. For +atom type pairs I,J and I != J, the :math:`\epsilon` and :math:`\sigma` +coefficients and cutoff distance for these pair style can be mixed. The default +mix value is *geometric* for 12-6 styles. -The mixing rule for epsilon and sigma for *lj/class2/soft* 9-6 potentials is to use the -*sixthpower* formulas. The :doc:`pair_modify mix ` setting is thus -ignored for class2 potentials for epsilon and sigma. However it is still -followed for mixing the cutoff distance. See the :doc:`pair_modify ` -command for details. +The mixing rule for epsilon and sigma for *lj/class2/soft* 9-6 potentials is to +use the *sixthpower* formulas. The :doc:`pair_modify mix ` setting +is thus ignored for class2 potentials for :math:`\epsilon` and +:math:`\sigma`. However it is still followed for mixing the cutoff distance. See +the :doc:`pair_modify ` command for details. The *morse/soft* pair style does not support mixing. Thus, coefficients for all LJ pairs must be specified explicitly. @@ -376,22 +399,25 @@ interaction. .. note:: - The analytical form of the tail corrections for energy and pressure used - in the *lj/cut/soft* potentials are approximate, being identical to that of the - corresponding non-soft potentials scaled by a factor lambda\^n. The errors due to - this approximation should be negligible. For example, for a cutoff of 2.5 sigma - this approximation leads to maximum relative errors in tail corrections of the - order of 1e-4 for energy and virial (alpha\_LJ = 0.5, n = 2). The error vanishes - when lambda approaches 0 or 1. Note that these are the errors affecting the - long-range tail (itself a correction to the interaction energy) which includes - other approximations, namely that the system is homogeneous (local density equal + The analytical form of the tail corrections for energy and pressure used in + the *lj/cut/soft* potentials are approximate, being identical to that of the + corresponding non-soft potentials scaled by a factor :math:`\lambda^n`. The + errors due to this approximation should be negligible. For example, for a + cutoff of :math:`2.5\sigma` this approximation leads to maximum relative + errors in tail corrections of the order of 1e-4 for energy and virial + (:math:`\alpha_\mathrm{LJ} = 0.5, n = 2`). The error vanishes when lambda + approaches 0 or 1. Note that these are the errors affecting the long-range + tail (itself a correction to the interaction energy) which includes other + approximations, namely that the system is homogeneous (local density equal the average density) beyond the cutoff. -The *morse/soft* pair style does not support the :doc:`pair_modify ` -tail option for adding long-range tail corrections to energy and pressure. +The *morse/soft* pair style does not support the :doc:`pair_modify +` tail option for adding long-range tail corrections to energy and +pressure. -All of these pair styles write information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be -specified in an input script that reads a restart file. +All of these pair styles write information to :doc:`binary restart files +`, so pair\_style and pair\_coeff commands do not need to be specified +in an input script that reads a restart file. ---------- diff --git a/doc/src/pair_nm.rst b/doc/src/pair_nm.rst index f8ae4f7a91..6d319c6d06 100644 --- a/doc/src/pair_nm.rst +++ b/doc/src/pair_nm.rst @@ -68,22 +68,25 @@ by :ref:`Clarke `, mainly used for ionic liquids. A site can represent a single atom or a united-atom site. The energy of an interaction has the following form: -.. image:: Eqs/pair_nm.jpg - :align: center +.. math:: -Rc is the cutoff. + E = \frac{E_0}{(n-m)} \left[ m \left(\frac{r_0}{r}\right)^n - n + \left(\frac{r_0}{r}\right)^m \right] \qquad r < r_c + +where :math:`r_c` is the cutoff. Style *nm/cut/coul/cut* adds a Coulombic pairwise interaction given by -.. image:: Eqs/pair_coulomb.jpg - :align: center +.. math:: -where C is an energy-conversion constant, Qi and Qj are the charges on -the 2 atoms, and epsilon is the dielectric constant which can be set -by the :doc:`dielectric ` command. If one cutoff is -specified in the pair\_style command, it is used for both the NM and -Coulombic terms. If two cutoffs are specified, they are used as -cutoffs for the NM and Coulombic terms respectively. + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + +where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and epsilon is the dielectric constant which can +be set by the :doc:`dielectric ` command. If one cutoff is +specified in the pair\_style command, it is used for both the N-M and Coulombic +terms. If two cutoffs are specified, they are used as cutoffs for the N-M and +Coulombic terms respectively. Styles *nm/cut/coul/long* compute the same Coulombic interactions as style *nm/cut/coul/cut* except that an @@ -101,22 +104,22 @@ examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands. -* E0 (energy units) -* r0 (distance units) -* n (unitless) -* m (unitless) +* :math:`E_0` (energy units) +* :math:`r_0` (distance units) +* :math:`n` (unitless) +* :math:`m` (unitless) * cutoff1 (distance units) * cutoff2 (distance units) The latter 2 coefficients are optional. If not specified, the global -NM and Coulombic cutoffs specified in the pair\_style command are used. -If only one cutoff is specified, it is used as the cutoff for both NM +N-M and Coulombic cutoffs specified in the pair\_style command are used. +If only one cutoff is specified, it is used as the cutoff for both N-M and Coulombic interactions for this type pair. If both coefficients -are specified, they are used as the NM and Coulombic cutoffs for this +are specified, they are used as the N-M and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style *nm*\ , since it has no Coulombic terms. -For *nm/cut/coul/long* only the NM cutoff can be specified since a +For *nm/cut/coul/long* only the N-M cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair\_style command. @@ -140,7 +143,7 @@ the short-range portion of the long-range Coulombic interaction. All of the *nm* pair styles support the :doc:`pair_modify ` tail option for adding a long-range tail correction to the energy and -pressure for the NM portion of the pair interaction. +pressure for the N-M portion of the pair interaction. All of the *nm* pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be specified in an input script that reads a restart file. From b25f781071a71bde5746b339e5fe536455ccd08d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Feb 2020 11:35:21 -0500 Subject: [PATCH 051/187] convert docs for more fixes --- doc/src/Eqs/fix_nh1.jpg | Bin 68243 -> 0 bytes doc/src/Eqs/fix_nh1.tex | 36 ------------------------- doc/src/Eqs/fix_orient_fcc.jpg | Bin 26005 -> 0 bytes doc/src/Eqs/fix_orient_fcc.tex | 30 --------------------- doc/src/Eqs/fix_rattle_constraints.jpg | Bin 4556 -> 0 bytes doc/src/Eqs/fix_rattle_constraints.tex | 9 ------- doc/src/Eqs/fix_rattle_rij.jpg | Bin 1812 -> 0 bytes doc/src/Eqs/fix_rattle_rij.tex | 8 ------ doc/src/Eqs/fix_spring_rg.jpg | Bin 16204 -> 0 bytes doc/src/Eqs/fix_spring_rg.tex | 19 ------------- doc/src/Eqs/fix_ttm.jpg | Bin 5869 -> 0 bytes doc/src/Eqs/fix_ttm.tex | 15 ----------- doc/src/Eqs/fix_ttm_blast.jpg | Bin 4449 -> 0 bytes doc/src/Eqs/fix_ttm_blast.tex | 13 --------- doc/src/Eqs/fix_ttm_blast1.jpg | Bin 8657 -> 0 bytes doc/src/Eqs/fix_ttm_blast1.tex | 13 --------- 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\left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ -&&\times \left[ -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_1 \frac{\Delta t}{n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\right]^n \\ -&&\times -\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) \\ -&&+ \mathcal{O} \left(\Delta t^3 \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/fix_orient_fcc.jpg b/doc/src/Eqs/fix_orient_fcc.jpg 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-\begin{eqnarray} - \xi_{\rm low} &=& {\rm cutlo} \, \xi_{\rm IJ} \\ - \xi_{\rm high} &=& {\rm cuthi} \, \xi_{\rm IJ} -\end{eqnarray} - -\begin{eqnarray} - \omega_{i} &=& \frac{\pi}{2} - \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \\ - \mbox{\hspace*{72pt}} \nonumber \\ - u_{i} &=& 0 \mbox{\hspace{84pt} for } \xi_{i} < \xi_{\rm low} \nonumber \\ - &=& {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} - \mbox{\hspace{10pt} for } \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \\ - &=& {\rm dE} \mbox{\hspace{80pt} for } \xi_{\rm high} < \xi_{i} - \nonumber -\end{eqnarray} -\end{document} diff --git a/doc/src/Eqs/fix_rattle_constraints.jpg b/doc/src/Eqs/fix_rattle_constraints.jpg deleted file mode 100644 index 2ba86095cd3c3682160dedebb745413be563243b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4556 zcmcgwXHb({w|*(1qajr3B?zG@ND-tXEl3MZ3FT0wL!?Mmy7UqgiUkl7RFD=RAWb}U 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a/doc/src/Eqs/fix_ttm.tex +++ /dev/null @@ -1,15 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - C_e \rho_e \frac{\partial T_e}{\partial t} = - \bigtriangledown (\kappa_e \bigtriangledown T_e) - - g_p (T_e - T_a) + g_s T_a' -$$ - -\end{document} - - - - diff --git a/doc/src/Eqs/fix_ttm_blast.jpg b/doc/src/Eqs/fix_ttm_blast.jpg deleted file mode 100644 index d4ffe05f129715572923fcd32c547b64aee902f1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4449 zcmbtYXHXN`)=hu_0g;aMB0)L|Vnn19AqhnZMd?jYgdhnJkfw5}A`nt2azR??C2&K6 zL_kz(z=B8#O`1r*AYwt}dFRc0^Ue47?K89goIPiqwP)5jd+(!(qYnTfq!q#n00aU7 z@ZSq?GzG8(fH=9hxHv(-9S8*C<~hd8^V;Ik|uwARvf~oBy8(AO|NG0K_dU!lNWAc2d{efmdA57bBr;;d0jReopRt$SF%0 z$}u95Kps6}19<;A*A#G=heVMm>i?5#G|rioxq~hT4#**$%rJse-|9KH&a25O3~{=} zs}436q+B?;gQX7A=rym)!13w`vY6I4`y@*6*oc{Gi~|A{K?Z2={hv!{a($i26d0dO z`8h6BL`gw%Oq;^UHR^L~X0;}mV(*Y>@~cm;fOv*VCGP{zGsWidUb%!T(~ZHP9!1RM 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z5MD8+2SlA&e33-P3n9LAjnxX)@7B$wW8zdy)dTXYYECCM`YDlU%u?BuTxe+BRqq+p zdAqIsZGTRsH7E(06c4`e-h2t+ttB=mgOQQJjft_Lo8*aKwYL{&#-_bq zviwq7wKkPSY1^TaZQAeJC_=0OP1tW9122`5IziotK@A>xp|68V3(jg2U4aZW!W?&o<#1U^M5ew>w-y*0^u}7kscqf7fRJl<294=H^ZEuGF9YKI*_QjDuFFxL!_2 e9x3k-uj3>art;Na%logr{O{zC|9{=v>Hh_XG)$}j diff --git a/doc/src/Eqs/fix_ttm_mod.tex b/doc/src/Eqs/fix_ttm_mod.tex deleted file mode 100644 index d0a313e676..0000000000 --- a/doc/src/Eqs/fix_ttm_mod.tex +++ /dev/null @@ -1,15 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - C_e \rho_e \frac{\partial T_e}{\partial t} = - \bigtriangledown (\kappa_e \bigtriangledown T_e) - - g_p (T_e - T_a) + g_s T_a' + \theta (x-x_{surface})I_0 \exp(-x/l_{skin}) -$$ - -\end{document} - - - - diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 36f2d6c8f3..88ece95e95 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -511,9 +511,28 @@ with *respa*\ , LAMMPS uses an integrator constructed according to the following factorization of the Liouville propagator (for two rRESPA levels): -.. image:: Eqs/fix_nh1.jpg - :align: center +.. math:: + \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ + &\times \left[ + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_1 \frac{\Delta t}{n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \right]^n \\ + &\times + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + &+ \mathcal{O} \left(\Delta t^3 \right) + + This factorization differs somewhat from that of Tuckerman et al, in that the barostat is only updated at the outermost rRESPA level, whereas Tuckerman's factorization requires splitting the pressure into diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 133305f13c..e9a98b813f 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -444,8 +444,26 @@ with *respa*\ , LAMMPS uses an integrator constructed according to the following factorization of the Liouville propagator (for two rRESPA levels): -.. image:: Eqs/fix_nh1.jpg - :align: center +.. math:: + + \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ + &\times \left[ + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_1 \frac{\Delta t}{n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \right]^n \\ + &\times + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in that the barostat is only updated at the outermost rRESPA level, diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst index 7100efc4e5..a23b98fbae 100644 --- a/doc/src/fix_orient.rst +++ b/doc/src/fix_orient.rst @@ -58,8 +58,22 @@ accounted for in measuring the grain boundary velocity. The potential energy added to atom I is given by these formulas -.. image:: Eqs/fix_orient_fcc.jpg - :align: center +.. math:: + + \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(1\right) \\ + \\ + \xi_{\rm IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^{\rm J} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(2\right)\\ + \\ + \xi_{\rm low} = & {\rm cutlo} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(3\right)\\ + \xi_{\rm high} = & {\rm cuthi} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(4\right) \\ + \\ + \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \qquad\qquad\left(5\right)\\ + \\ + u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_{\rm low}\\ + = & {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} + \qquad \mathrm{ for }\qquad \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \quad \left(6\right) \\ + = & {\rm dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_{\rm high} < \xi_{i} + which are fully explained in :ref:`(Janssens) `. For fcc crystals this order parameter Xi for atom I in equation (1) is a sum over the diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index bca1a55d16..624d5cf455 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -75,13 +75,18 @@ be the position and velocity of atom *i* at time *n*\ , for *i* =1,...,\ *N*\ , where *N* is the number of sites of our reference molecule. The distance vector between sites *i* and *j* is given by -.. image:: Eqs/fix_rattle_rij.jpg - :align: center +.. math:: + + \mathbf r^{n+1}_{ij} = \mathbf r^n_j - \mathbf r^n_i + The constraints can then be formulated as -.. image:: Eqs/fix_rattle_constraints.jpg - :align: center +.. math:: + + \mathbf r^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= d^2_{ij} \quad \text{and} \\ + \mathbf v^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= 0 + The SHAKE algorithm satisfies the first condition, i.e. the sites at time *n+1* will have the desired separations Dij immediately after the diff --git a/doc/src/fix_spring_rg.rst b/doc/src/fix_spring_rg.rst index e1463dc4e3..fd3b09754b 100644 --- a/doc/src/fix_spring_rg.rst +++ b/doc/src/fix_spring_rg.rst @@ -44,15 +44,21 @@ energy of the constraint and associated force on each atom is given by the second and third formulas, when the group is at a different RG than the target value RG0. -.. image:: Eqs/fix_spring_rg.jpg - :align: center +.. math:: -The (xi - center-of-mass) term is computed taking into account -periodic boundary conditions, m\_i is the mass of the atom, and M is -the mass of the entire group. Note that K is thus a force constant + {R_G}^2 & = \frac{1}{M}\sum_{i}^{N}{m_{i}\left( x_{i} - + \frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right)^{2}} \\ + E & = K\left( R_G - R_{G0} \right)^{2} \\ + F_{i} & = 2K\frac{m_{i}}{M}\left( 1-\frac{R_{G0}}{R_G} + \right)\left( x_{i} - \frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right) + + +The (:math:`x_i` - center-of-mass) term is computed taking into account +periodic boundary conditions, :math:`m_i` is the mass of the atom, and +*M* is the mass of the entire group. Note that K is thus a force constant for the aggregate force on the group of atoms, not a per-atom force. -If RG0 is specified as NULL, then the RG of the group is computed at +If :math:`R_{G0}` is specified as NULL, then the RG of the group is computed at the time the fix is specified, and that value is used as the target. **Restart, fix\_modify, output, run start/stop, minimize info:** diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst index ec4599b519..152e3fbcac 100644 --- a/doc/src/fix_ti_spring.rst +++ b/doc/src/fix_ti_spring.rst @@ -48,8 +48,10 @@ The thermodynamic integration procedure is performed by rescaling the force on each atom. Given an atomic configuration the force (F) on each atom is given by -.. image:: Eqs/fix_ti_spring_force.jpg - :align: center +.. math:: + + F = \left( 1-\lambda \right) F_{\text{solid}} + \lambda F_{\text{harm}} + where F\_solid is the force that acts on an atom due to an interatomic potential (\ *e.g.* EAM potential), F\_harm is the force due to the @@ -87,15 +89,19 @@ The *function* keyword allows the use of two different lambda paths. Option *1* results in a constant rate of change of lambda with time: -.. image:: Eqs/fix_ti_spring_function_1.jpg - :align: center +.. math:: + + \lambda(\tau) = \tau + where tau is the scaled time variable *t/t\_s*. The option *2* performs the lambda switching at a rate defined by the following switching function -.. image:: Eqs/fix_ti_spring_function_2.jpg - :align: center +.. math:: + + \lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 - 420 \tau + 126 \right) + This function has zero slope as lambda approaches its extreme values (0 and 1), according to :ref:`de Koning ` this results in diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst index eeafd8bfe0..022afc67b5 100644 --- a/doc/src/fix_ttm.rst +++ b/doc/src/fix_ttm.rst @@ -109,8 +109,12 @@ Energy transport within the electronic subsystem is solved according to the heat diffusion equation with added source terms for heat transfer between the subsystems: -.. image:: Eqs/fix_ttm.jpg - :align: center +.. math:: + + C_e \rho_e \frac{\partial T_e}{\partial t} = + \bigtriangledown (\kappa_e \bigtriangledown T_e) - + g_p (T_e - T_a) + g_s T_a' + where C\_e is the specific heat, rho\_e is the density, kappa\_e is the thermal conductivity, T is temperature, the "e" and "a" subscripts @@ -194,8 +198,12 @@ temperature controlled by another fix - e.g. :doc:`fix nvt ` or Fix ttm/mod uses the heat diffusion equation with possible external heat sources (e.g. laser heating in ablation simulations): -.. image:: Eqs/fix_ttm_mod.jpg - :align: center +.. math:: + + C_e \rho_e \frac{\partial T_e}{\partial t} = + \bigtriangledown (\kappa_e \bigtriangledown T_e) - + g_p (T_e - T_a) + g_s T_a' + \theta (x-x_{surface})I_0 \exp(-x/l_{skin}) + where theta is the Heaviside step function, I\_0 is the (absorbed) laser pulse intensity for ablation simulations, l\_skin is the depth @@ -207,8 +215,10 @@ Fix ttm/mod also allows users to specify the dependencies of C\_e and kappa\_e on the electronic temperature. The specific heat is expressed as -.. image:: Eqs/fix_ttm_ce.jpg - :align: center +.. math:: + + C_e = C_0 + (a_0 + a_1 X + a_2 X^2 + a_3 X^3 + a_4 X^4) \exp (-(AX)^2) + where *X* = T\_e/1000, and the thermal conductivity is defined as kappa\_e = D\_e\*rho\_e\*C\_e, where D\_e is the thermal diffusion @@ -219,8 +229,10 @@ for the blast force acting on ions because of electronic pressure gradient (see :ref:`(Chen) `, :ref:`(Norman) `). The total force acting on an ion is: -.. image:: Eqs/fix_ttm_blast.jpg - :align: center +.. math:: + + {\vec F}_i = - \partial U / \partial {\vec r}_i + {\vec F}_{langevin} - \nabla P_e/n_{ion} + where F\_langevin is a force from Langevin thermostat simulating electron-phonon coupling, and nabla P\_e/n\_ion is the electron blast @@ -242,8 +254,10 @@ initial borders of vacuum can be set in the *init\_file* via *lsurface* and *rsurface* parameters. In this case, electronic pressure gradient is calculated as -.. image:: Eqs/fix_ttm_blast1.jpg - :align: center +.. math:: + + \nabla_x P_e = \left[\frac{C_e{}T_e(x)\lambda}{(x+\lambda)^2} + \frac{x}{x+\lambda}\frac{(C_e{}T_e)_{x+\Delta x}-(C_e{}T_e)_{x}}{\Delta x} \right] + where lambda is the electron mean free path (see :ref:`(Norman) `, :ref:`(Pisarev) `) From a5081385107680871f648b097f75978261f57b5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Feb 2020 11:50:08 -0500 Subject: [PATCH 052/187] convert wall fixes to embedded math --- doc/src/Eqs/fix_wall_colloid.jpg | Bin 17879 -> 0 bytes doc/src/Eqs/fix_wall_colloid.tex | 14 -------- doc/src/Eqs/fix_wall_ees.jpg | Bin 106786 -> 0 bytes doc/src/Eqs/fix_wall_ees.tex | 10 ------ doc/src/Eqs/fix_wall_harmonic.jpg | Bin 2413 -> 0 bytes doc/src/Eqs/fix_wall_harmonic.tex | 9 ------ doc/src/Eqs/fix_wall_lj1043.jpg | Bin 10996 -> 0 bytes doc/src/Eqs/fix_wall_lj1043.tex | 12 ------- doc/src/Eqs/fix_wall_lj93.jpg | Bin 4883 -> 0 bytes doc/src/Eqs/fix_wall_lj93.tex | 11 ------- doc/src/fix_wall.rst | 47 ++++++++++++++++++++------- doc/src/fix_wall_ees.rst | 41 +++++++++++++---------- doc/src/fix_wall_region.rst | 52 ++++++++++++++++++++++-------- 13 files changed, 97 insertions(+), 99 deletions(-) delete mode 100644 doc/src/Eqs/fix_wall_colloid.jpg delete mode 100644 doc/src/Eqs/fix_wall_colloid.tex delete mode 100644 doc/src/Eqs/fix_wall_ees.jpg delete mode 100644 doc/src/Eqs/fix_wall_ees.tex delete mode 100644 doc/src/Eqs/fix_wall_harmonic.jpg delete mode 100644 doc/src/Eqs/fix_wall_harmonic.tex delete mode 100644 doc/src/Eqs/fix_wall_lj1043.jpg delete mode 100644 doc/src/Eqs/fix_wall_lj1043.tex delete mode 100644 doc/src/Eqs/fix_wall_lj93.jpg delete mode 100644 doc/src/Eqs/fix_wall_lj93.tex diff --git a/doc/src/Eqs/fix_wall_colloid.jpg b/doc/src/Eqs/fix_wall_colloid.jpg deleted file mode 100644 index 8168d3a792d2e4dbf7d4df3e767771f61a57da84..0000000000000000000000000000000000000000 GIT binary patch literal 0 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diff --git a/doc/src/Eqs/fix_wall_ees.tex b/doc/src/Eqs/fix_wall_ees.tex deleted file mode 100644 index c8b62067a8..0000000000 --- a/doc/src/Eqs/fix_wall_ees.tex +++ /dev/null @@ -1,10 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ -E = \epsilon \left[ \frac{2 \sigma_{LJ}^{12} \left(7 r^5+14 r^3 \sigma_{n}^2+3 r \sigma_{n}^4\right) }{945 \left(r^2-\sigma_{n}^2\right)^7} -\frac{ \sigma_{LJ}^6 \left(2 r \sigma_{n}^3+\sigma_{n}^2 \left(r^2-\sigma_{n}^2\right)\log{ \left[\frac{r-\sigma_{n}}{r+\sigma_{n}}\right]}\right) }{12 \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n < r < r_c -$$ - - -\end{document} diff --git a/doc/src/Eqs/fix_wall_harmonic.jpg b/doc/src/Eqs/fix_wall_harmonic.jpg deleted file mode 100644 index 3c605690c36bf09017f735f8d933fbfed80c68a2..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2413 zcma)%dpOe#AI5(>Fdm`tAjXz$tfIVxlvBb=LI^pgtwKV}VZ@v&mZGSfD&&yIBV>wI 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zM>`s@18~sNKBPVeEWs(GL51dmOV1a$kV3laJz`l#bBp&4wt6L{Wm{|G>9&+Hgj?gb z4sGf=p>3mW1HKXObBNje9+G}%vay6gq<;X2Q)xU$T*)eW-VabuE<$ys#GUTfx zek*S5E`Q*enrXwPlg%AW*ZYNlHnik&?uGs&SG6R8YcQLq|3F<$`Di)shFefkex8d` z!t!6b-)`8&ryoz>9980SjEU`tlfFyxX?L`YlF(_l@s!^NkB0p_dH-j39^Ficm+P5f zrSkh_2@BPnm=_l>U%omxTS88pwv9g%t|4NKNeaXuYwpQd- yLb?l1{d9^!mCRKAAZ?4oD|$DS*wZ>pGGss!WLqVDIN@z_`Onw>ujPlE$^QYP=y_HE diff --git a/doc/src/Eqs/fix_wall_lj1043.tex b/doc/src/Eqs/fix_wall_lj1043.tex deleted file mode 100644 index 06fc4dd33e..0000000000 --- a/doc/src/Eqs/fix_wall_lj1043.tex +++ /dev/null @@ -1,12 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -$$ - E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - - \left(\frac{\sigma}{r}\right)^4 - - \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right] - \qquad r < r_c -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/fix_wall_lj93.jpg b/doc/src/Eqs/fix_wall_lj93.jpg deleted file mode 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GiT?v;b4T$2 diff --git a/doc/src/Eqs/fix_wall_lj93.tex b/doc/src/Eqs/fix_wall_lj93.tex deleted file mode 100644 index 7372e55c15..0000000000 --- a/doc/src/Eqs/fix_wall_lj93.tex +++ /dev/null @@ -1,11 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -$$ - E = \epsilon \left[ \frac{2}{15} \left(\frac{\sigma}{r}\right)^{9} - - \left(\frac{\sigma}{r}\right)^3 \right] - \qquad r < r_c -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index ba37b19205..600c880f20 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -104,35 +104,58 @@ wall-particle interactions depends on the style. For style *wall/lj93*\ , the energy E is given by the 9/3 potential: -.. image:: Eqs/fix_wall_lj93.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2}{15} \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^3 \right] + \qquad r < r_c + For style *wall/lj126*\ , the energy E is given by the 12/6 potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: -.. image:: Eqs/fix_wall_lj1043.jpg - :align: center +.. math:: + + E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - + \left(\frac{\sigma}{r}\right)^4 - + \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right] + \qquad r < r_c + For style *wall/colloid*\ , the energy E is given by an integrated form of the :doc:`pair_style colloid ` potential: -.. image:: Eqs/fix_wall_colloid.jpg - :align: center +.. math:: + + E = & \epsilon \left[ \frac{\sigma^{6}}{7560} + \left(\frac{6R-D}{D^{7}} + \frac{D+8R}{(D+2R)^{7}} \right) \right. \\ + & \left. - \frac{1}{6} \left(\frac{2R(D+R) + D(D+2R) + \left[ \ln D - \ln (D+2R) \right]}{D(D+2R)} \right) \right] \qquad r < r_c + For style *wall/harmonic*\ , the energy E is given by a harmonic spring potential: -.. image:: Eqs/fix_wall_harmonic.jpg - :align: center +.. math:: + + E = \epsilon \quad (r - r_c)^2 \qquad r < r_c + For style *wall/morse*\ , the energy E is given by a Morse potential: -.. image:: Eqs/pair_morse.jpg - :align: center +.. math:: + + E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + \qquad r < r_c + In all cases, *r* is the distance from the particle to the wall at position *coord*\ , and Rc is the *cutoff* distance at which the diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst index 6374109cc6..334228d85b 100644 --- a/doc/src/fix_wall_ees.rst +++ b/doc/src/fix_wall_ees.rst @@ -65,15 +65,16 @@ group by generating a force on the atom in a direction perpendicular to the wall and a torque parallel with the wall. The energy of wall-particle interactions E is given by: -.. image:: Eqs/fix_wall_ees.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2 \sigma_{LJ}^{12} \left(7 r^5+14 r^3 \sigma_{n}^2+3 r \sigma_{n}^4\right) }{945 \left(r^2-\sigma_{n}^2\right)^7} -\frac{ \sigma_{LJ}^6 \left(2 r \sigma_{n}^3+\sigma_{n}^2 \left(r^2-\sigma_{n}^2\right)\log{ \left[\frac{r-\sigma_{n}}{r+\sigma_{n}}\right]}\right) }{12 \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n < r < r_c + Introduced by Babadi and Ejtehadi in :ref:`(Babadi) `. Here, *r* is the distance from the particle to the wall at position *coord*\ , and Rc is the *cutoff* distance at which the particle and wall no -longer interact. Also, sigma\_n is the distance between center of -ellipsoid and the nearest point of its surface to the wall. The energy -of the wall is: +longer interact. Also, :math:`\sigma_n` is the distance between center of +ellipsoid and the nearest point of its surface to the wall as shown below. .. image:: JPG/fix_wall_ees_image.jpg :align: center @@ -82,24 +83,30 @@ Details of using this command and specifications are the same as fix/wall command. You can also find an example in USER/ees/ under examples/ directory. -The prefactor *epsilon* can be thought of as an +The prefactor :math:`\epsilon` can be thought of as an effective Hamaker constant with energy units for the strength of the -ellipsoid-wall interaction. More specifically, the *epsilon* pre-factor -= 8 \* pi\^2 \* rho\_wall \* rho\_ellipsoid \* epsilon -\* sigma\_a \* sigma\_b \* sigma\_c, where epsilon is the LJ parameters for -the constituent LJ particles and sigma\_a, sigma\_b, and sigma\_c are radii -of ellipsoidal particles. Rho\_wall and rho\_ellipsoid are the number -density of the constituent particles, in the wall and ellipsoid -respectively, in units of 1/volume. +ellipsoid-wall interaction. More specifically, the :math:`\epsilon` +pre-factor is + +.. math:: + + 8 \pi^2 \quad \rho_{wall} \quad \rho_{ellipsoid} \quad \epsilon \quad \sigma_a \quad \sigma_b \quad \sigma_c + + +where :math:`\epsilon` is the LJ energy parameter for the constituent LJ +particles and :math:`\sigma_a`, :math:`\sigma_b`, and :math:`\sigma_c` +are the radii of the ellipsoidal particles. :math:`\rho_{wall}` and +:math:`\rho_{ellipsoid}` are the number density of the constituent +particles, in the wall and ellipsoid respectively, in units of 1/volume. .. note:: - You must insure that r is always bigger than sigma\_n for + You must insure that r is always bigger than :math:`\sigma_n` for all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles touching the wall - position *coord* (r = sigma\_n) or with particles penetrating the wall - (0 =< r < sigma\_n) or with particles on the wrong side of the - wall (r < 0). + position *coord* (:math:`r = \sigma_n`) or with particles penetrating + the wall (:math:`0 =< r < \sigma_n`) or with particles on the wrong + side of the wall (:math:`r < 0`). Fix *wall/region/ees* treats the surface of the geometric region defined by the *region-ID* as a bounding wall which interacts with nearby diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst index 162b9d6994..a6f719e142 100644 --- a/doc/src/fix_wall_region.rst +++ b/doc/src/fix_wall_region.rst @@ -132,38 +132,62 @@ style. For style *lj93*\ , the energy E is given by the 9/3 potential: -.. image:: Eqs/fix_wall_lj93.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2}{15} \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^3 \right] + \qquad r < r_c + For style *lj126*\ , the energy E is given by the 12/6 potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: -.. image:: Eqs/fix_wall_lj1043.jpg - :align: center +.. math:: + + E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - + \left(\frac{\sigma}{r}\right)^4 - + \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right] + \qquad r < r_c + For style *colloid*\ , the energy E is given by an integrated form of the :doc:`pair_style colloid ` potential: -.. image:: Eqs/fix_wall_colloid.jpg - :align: center +.. math:: + + E = & \epsilon \left[ \frac{\sigma^{6}}{7560} + \left(\frac{6R-D}{D^{7}} + \frac{D+8R}{(D+2R)^{7}} \right) \right. \\ + & \left. - \frac{1}{6} \left(\frac{2R(D+R) + D(D+2R) + \left[ \ln D - \ln (D+2R) \right]}{D(D+2R)} \right) \right] \qquad r < r_c + For style *wall/harmonic*\ , the energy E is given by a harmonic spring potential (the distance parameter is ignored): -.. image:: Eqs/fix_wall_harmonic.jpg - :align: center +.. math:: + + E = \epsilon \quad (r - r_c)^2 \qquad r < r_c + For style *wall/morse*\ , the energy E is given by the Morse potential: -.. image:: Eqs/pair_morse.jpg - :align: center +.. math:: -Unlike other styles, this requires three parameters (*D\_0*, *alpha*\ , *r\_0* -in this order) instead of two like for the other wall styles. + E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + \qquad r < r_c + + +Unlike other styles, this requires three parameters (:math:`D_0`, +:math:`\alpha`, and :math:`r_0` in this order) instead of two like +for the other wall styles. In all cases, *r* is the distance from the particle to the region surface, and Rc is the *cutoff* distance at which the particle and From 3f5bb96aed761621a4d08928396cbd76445e613e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Feb 2020 16:47:32 -0500 Subject: [PATCH 053/187] pair ufm to pair zbl --- doc/src/Eqs/pair_ufm.jpg | Bin 17830 -> 0 bytes doc/src/Eqs/pair_ufm.tex | 14 ------- doc/src/Eqs/pair_vashishta.jpg | Bin 73306 -> 0 bytes doc/src/Eqs/pair_vashishta.tex | 22 ---------- doc/src/Eqs/pair_yukawa.jpg | Bin 2189 -> 0 bytes doc/src/Eqs/pair_yukawa.tex | 9 ---- doc/src/Eqs/pair_yukawa_colloid.jpg | Bin 3067 -> 0 bytes doc/src/Eqs/pair_yukawa_colloid.tex | 9 ---- doc/src/Eqs/pair_zbl.jpg | Bin 32209 -> 0 bytes doc/src/Eqs/pair_zbl.tex | 11 ----- doc/src/pair_ufm.rst | 24 ++++++++--- doc/src/pair_vashishta.rst | 62 ++++++++++++++++------------ doc/src/pair_yukawa.rst | 8 ++-- doc/src/pair_yukawa_colloid.rst | 26 ++++++------ doc/src/pair_zbl.rst | 35 +++++++++------- 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\frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} - {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ -& & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) - \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_yukawa.jpg b/doc/src/Eqs/pair_yukawa.jpg deleted file mode 100644 index 103edc604321d02e39545dd4e55acac3884edc8c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2189 zcmbW2cTm%b632gmgd!q@8XzG^QIR4=BM>o0x+o0bg(i3=QZz)R9#S3ZF;RHm= zA;l+03mv2e6X1aeNCGiPRRrX~NDB(&>3cIb_vf4U*_rP@`<>mL{bN@+DVzmlFWEZS z0w53wu>T%_kOx=+5K%A~EDHH95C}v}{IG=hcVwibBo9Mn z9fheP5J)6aURhIHQ(YUbj#L+R15y%zFGvIgf&#*q02}}TBBDQf`~^f@6f6c3k@%iH zCkueUA|Mg4sF)~N>WAZp8w`Pp$sHA!H^wR`x=1K#;rXHr%4nX8XD9jssFnlP)cvBXm85 zzc`6xwA&nUna@bx^^P!c?#9;z<4;^%ElW^v!z%rW-applyC?)6`moSR3!PiRRL{Qh 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zj)}TPSM?FGC|i#@|7~133!G!@zL340Zk-2=!>9>6PO@`zdiA(rT#2r2lM_*CJ}%cW z3WW5hf`%`;gk@L)&a@3;mqt^rpZ&!TZX&f7eVaKGgwi=tTH2;75JpZQu53vXRZU6uP diff --git a/doc/src/Eqs/pair_zbl.tex b/doc/src/Eqs/pair_zbl.tex deleted file mode 100644 index 3d68dbed23..0000000000 --- a/doc/src/Eqs/pair_zbl.tex +++ /dev/null @@ -1,11 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E^{ZBL}_{ij} & = & \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\ - a & = & \frac{0.46850}{Z_{i}^{0.23} + Z_{j}^{0.23}}\\ - \phi(x) & = & 0.18175e^{-3.19980x} + 0.50986e^{-0.94229x} + 0.28022e^{-0.40290x} + 0.02817e^{-0.20162x}\\ - \end{eqnarray*} - -\end{document} diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst index 3bb4e83a0e..c8a7e42743 100644 --- a/doc/src/pair_ufm.rst +++ b/doc/src/pair_ufm.rst @@ -42,10 +42,16 @@ Description Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM) potential :ref:`(Paula Leite2016) ` which is given by -.. image:: Eqs/pair_ufm.jpg - :align: center +.. math:: -where rc is the cutoff, sigma is a distance-scale and epsilon is an energy-scale, i.e., a product of Boltzmann constant kB, temperature T and the Uhlenbeck-Ford p-parameter which is responsible + E & = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad r < r_c \\ + \varepsilon & = p\,k_B\,T + + +where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and +:math:`\epsilon` is an energy-scale, i.e., a product of Boltzmann constant +:math:`k_B`, temperature *T* and the Uhlenbeck-Ford p-parameter which +is responsible to control the softness of the interactions :ref:`(Paula Leite2017) `. This model is useful as a reference system for fluid-phase free-energy calculations :ref:`(Paula Leite2016) `. @@ -55,8 +61,8 @@ or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global *ufm* @@ -76,7 +82,13 @@ of a run: .. note:: - The thermodynamic integration procedure can be performed with this potential using :doc:`fix adapt `. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by :ref:`(Freitas) `. + The thermodynamic integration procedure can be performed with this + potential using :doc:`fix adapt `. This command will + rescale the force on each atom by varying a scale variable, which + always starts with value 1.0. The syntax is the same described above, + however, changing epsilon to scale. A detailed explanation of how to + use this command and perform nonequilibrium thermodynamic integration + in LAMMPS is given in the paper by :ref:`(Freitas) `. ---------- diff --git a/doc/src/pair_vashishta.rst b/doc/src/pair_vashishta.rst index de29985f56..2dde0482be 100644 --- a/doc/src/pair_vashishta.rst +++ b/doc/src/pair_vashishta.rst @@ -63,16 +63,21 @@ including SiO2 :ref:`Vashishta1990 `, SiC The potential for the energy U of a system of atoms is -.. image:: Eqs/pair_vashishta.jpg - :align: center +.. math:: + + U & = \sum_i^N \sum_{j > i}^N U_{ij}^{(2)} (r_{ij}) + \sum_i^N \sum_{j \neq i}^N \sum_{k > j, k \neq i}^N U_{ijk}^{(3)} (r_{ij}, r_{ik}, \theta_{ijk}) \\ + U_{ij}^{(2)} (r) & = \frac{H_{ij}}{r^{\eta_{ij}}} + \frac{Z_i Z_j}{r}\exp(-r/\lambda_{1,ij}) - \frac{D_{ij}}{r^4}\exp(-r/\lambda_{4,ij}) - \frac{W_{ij}}{r^6}, r < r_{c,{ij}} \\ + U_{ijk}^{(3)}(r_{ij},r_{ik},\theta_{ijk}) & = B_{ijk} \frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ + & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} + where we follow the notation used in :ref:`Branicio2009 `. -U2 is a two-body term and U3 is a three-body term. The +:math:`U^2` is a two-body term and U3 is a three-body term. The summation over two-body terms is over all neighbors J within -a cutoff distance = *rc*\ . The twobody terms are shifted and +a cutoff distance = :math:`r_c`. The twobody terms are shifted and tilted by a linear function so that the energy and force are -both zero at *rc*\ . The summation over three-body terms -is over all neighbors J and K within a cut-off distance = *r0*\ , +both zero at :math:`r_c`. The summation over three-body terms +is over all neighbors *i* and *k* within a cut-off distance :math:`= r_0`, where the exponential screening function becomes zero. The *vashishta* style computes these formulas analytically. The @@ -126,20 +131,20 @@ and three-body coefficients in the formulae above: * element 1 (the center atom in a 3-body interaction) * element 2 * element 3 -* H (energy units) -* eta -* Zi (electron charge units) -* Zj (electron charge units) -* lambda1 (distance units) -* D (energy units) -* lambda4 (distance units) -* W (energy units) -* rc (distance units) -* B (energy units) -* gamma -* r0 (distance units) -* C -* costheta0 +* *H* (energy units) +* :math:`\eta` +* :math:`Z_i` (electron charge units) +* :math:`Z_j` (electron charge units) +* :math:`\lambda_1` (distance units) +* *D* (energy units) +* :math:`\lambda_4` (distance units) +* *W* (energy units) +* :math:`r_c` (distance units) +* *B* (energy units) +* :math:`\gamma` +* :math:`r_0` (distance units) +* *C* +* :math:`\cos\theta_0` The non-annotated parameters are unitless. The Vashishta potential file must contain entries for all the elements listed in the @@ -159,12 +164,14 @@ unambiguous, general, and simple to code, LAMMPS uses a slightly confusing method for specifying parameters. All parameters are divided into two classes: two-body and three-body. Two-body and three-body parameters are handled differently, as described below. -The two-body parameters are H, eta, lambda1, D, lambda4, W, rc, gamma, -and r0. They appear in the above formulae with two subscripts. The -parameters Zi and Zj are also classified as two-body parameters, even -though they only have 1 subscript. The three-body parameters are B, -C, costheta0. They appear in the above formulae with three -subscripts. Two-body and three-body parameters are handled +The two-body parameters are *H*\ , :math:`\eta`, :math:`\lambda_1`, +*D*\ , :math:`\lambda_4`, *W*, :math:`r_c`, :math:`\gamma`, +and :math:`r_0`. They appear in the above formulae with two subscripts. +The parameters :math:`Z_i` and :math:`Z_j` are also classified +as two-body parameters, even +though they only have 1 subscript. The three-body parameters are *B*\ , +*C*\ , :math:`\cos\theta_0`. They appear in the above formulae with +three subscripts. Two-body and three-body parameters are handled differently, as described below. The first element in each entry is the center atom in a three-body @@ -184,7 +191,8 @@ ensure that these values are equal. Two-body parameters appearing in entries where the 2nd and 3rd elements are different are stored but never used. It is good practice to enter zero for these values. Note that the three-body function U3 above contains the two-body parameters -gamma and r0. So U3 for a central C atom bonded to an Si atom and a +:math:`\gamma` and :math:`r_0`. So U3 for a central C atom bonded to +an Si atom and a second C atom will take three-body parameters from the CSiC entry, but two-body parameters from the CCC and CSiSi entries. diff --git a/doc/src/pair_yukawa.rst b/doc/src/pair_yukawa.rst index c3a8e9fc71..b7cb6818d2 100644 --- a/doc/src/pair_yukawa.rst +++ b/doc/src/pair_yukawa.rst @@ -38,10 +38,12 @@ Description Style *yukawa* computes pairwise interactions with the formula -.. image:: Eqs/pair_yukawa.jpg - :align: center +.. math:: -Rc is the cutoff. + E = A \frac{e^{- \kappa r}}{r} \qquad r < r_c + + +:math:`r_c` is the cutoff. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples diff --git a/doc/src/pair_yukawa_colloid.rst b/doc/src/pair_yukawa_colloid.rst index 76bf010fb9..2c337bdb94 100644 --- a/doc/src/pair_yukawa_colloid.rst +++ b/doc/src/pair_yukawa_colloid.rst @@ -35,11 +35,13 @@ Description Style *yukawa/colloid* computes pairwise interactions with the formula -.. image:: Eqs/pair_yukawa_colloid.jpg - :align: center +.. math:: -where Ri and Rj are the radii of the two particles and Rc is the -cutoff. + E = \frac{A}{\kappa} e^{- \kappa (r - (r_i + r_j))} \qquad r < r_c + + +where :math:`r_i` and :math:`r_j` are the radii of the two particles +and :math:`r_c` is the cutoff. In contrast to :doc:`pair_style yukawa `, this functional form arises from the Coulombic interaction between two colloid @@ -49,7 +51,7 @@ theory. :doc:`Pair\_style yukawa ` is a screened Coulombic potential between two point-charges and uses no such approximation. This potential applies to nearby particle pairs for which the Derjagin -approximation holds, meaning h << Ri + Rj, where h is the +approximation holds, meaning :math:`h << r_i + r_j`, where *h* is the surface-to-surface separation of the two particles. When used in combination with :doc:`pair_style colloid `, @@ -72,17 +74,17 @@ used in :doc:`pair_style yukawa `. For low surface potentials, i.e. less than about 25 mV, A can be written as: -.. parsed-literal:: +.. math:: - A = 2 \* PI \* R\*eps\*eps0 \* kappa \* psi\^2 + A = 2 \pi R\varepsilon\varepsilon_0 \kappa \psi^2 where -* R = colloid radius (distance units) -* eps0 = permittivity of free space (charge\^2/energy/distance units) -* eps = relative permittivity of fluid medium (dimensionless) -* kappa = inverse screening length (1/distance units) -* psi = surface potential (energy/charge units) +* *R* = colloid radius (distance units) +* :math:`\varepsilon_0` = permittivity of free space (charge\^2/energy/distance units) +* :math:`\varepsilon` = relative permittivity of fluid medium (dimensionless) +* :math:`\kappa` = inverse screening length (1/distance units) +* :math:`\psi` = surface potential (energy/charge units) The last coefficient is optional. If not specified, the global yukawa/colloid cutoff is used. diff --git a/doc/src/pair_zbl.rst b/doc/src/pair_zbl.rst index 8e34341172..bffcf9fbda 100644 --- a/doc/src/pair_zbl.rst +++ b/doc/src/pair_zbl.rst @@ -43,12 +43,16 @@ that ramps the energy, force, and curvature smoothly to zero between an inner and outer cutoff. The potential energy due to a pair of atoms at a distance r\_ij is given by: -.. image:: Eqs/pair_zbl.jpg - :align: center +.. math:: -where e is the electron charge, epsilon\_0 is the electrical -permittivity of vacuum, and Z\_i and Z\_j are the nuclear charges of the -two atoms. The switching function S(r) is identical to that used by + E^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\ + a & = \frac{0.46850}{Z_{i}^{0.23} + Z_{j}^{0.23}}\\ + \phi(x) & = 0.18175e^{-3.19980x} + 0.50986e^{-0.94229x} + 0.28022e^{-0.40290x} + 0.02817e^{-0.20162x}\\ + +where *e* is the electron charge, :math:`\epsilon_0` is the electrical +permittivity of vacuum, and :math:`Z_i` and :math:`Z_j` are the nuclear +charges of the +two atoms. The switching function :math:`S(r)` is identical to that used by :doc:`pair_style lj/gromacs `. Here, the inner and outer cutoff are the same for all pairs of atom types. @@ -56,16 +60,17 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the LAMMPS data file. -* Z\_i (atomic number for first atom type, e.g. 13.0 for aluminum) +* :math:`Z_i` (atomic number for first atom type, e.g. 13.0 for aluminum) -* Z\_j (ditto for second atom type) +* :math:`Z_j` (ditto for second atom type) -The values of Z\_i and Z\_j are normally equal to the atomic +The values of :math:`Z_i` and :math:`Z_j` are normally equal to the atomic numbers of the two atom types. Thus, the user may optionally -specify only the coefficients for each I==I pair, and rely +specify only the coefficients for each :math:`i==i` pair, and rely on the obvious mixing rule for cross interactions (see below). -Note that when I==I it is required that Z\_i == Z\_j. When used -with :doc:`hybrid/overlay ` and pairs are assigned +Note that when :math:`i==i` it is required that :math:`Z_i == Z_j`. +When used with :doc:`hybrid/overlay ` and pairs are +assigned to more than one sub-style, the mixing rule is not used and each pair of types interacting with the ZBL sub-style must be included in a pair\_coeff command. @@ -108,9 +113,11 @@ instructions on how to use the accelerated styles effectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : -For atom type pairs I,J and I != J, the Z\_i and Z\_j coefficients -can be mixed by taking Z\_i and Z\_j from the values specified for -I == I and J == J cases. When used +For atom type pairs *i,j* and :math:`i \neq i`, the :math:`Z_i` and +:math:`Z_j` coefficients +can be mixed by taking :math:`Z_i` and :math:`Z_j` from the values +specified for +:math:`i == i` and :math:`j == j` cases. When used with :doc:`hybrid/overlay ` and pairs are assigned to more than one sub-style, the mixing rule is not used and each pair of types interacting with the ZBL sub-style From 4a2f05d3337266d48c3856436c9af3d7cd3eb458 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 16 Feb 2020 13:37:39 -0500 Subject: [PATCH 054/187] convert pair styles srp to tersoff --- doc/src/Eqs/pair_srp1.jpg | Bin 3537 -> 0 bytes doc/src/Eqs/pair_srp1.tex | 9 ---- doc/src/Eqs/pair_srp2.jpg | Bin 5648 -> 0 bytes doc/src/Eqs/pair_srp2.tex | 10 ---- doc/src/Eqs/pair_sw.jpg | Bin 28707 -> 0 bytes doc/src/Eqs/pair_sw.tex | 18 ------- doc/src/Eqs/pair_tersoff.jpg | Bin 36139 -> 0 bytes doc/src/Eqs/pair_tersoff_1.jpg | Bin 36584 -> 0 bytes doc/src/Eqs/pair_tersoff_1.tex | 24 --------- doc/src/Eqs/pair_tersoff_2.jpg | Bin 13756 -> 0 bytes doc/src/Eqs/pair_tersoff_2.tex | 14 ----- doc/src/Eqs/pair_tersoff_mod.jpg | Bin 91727 -> 0 bytes doc/src/Eqs/pair_tersoff_mod.tex | 24 --------- doc/src/Eqs/pair_tersoff_mod_c.jpg | Bin 4211 -> 0 bytes doc/src/Eqs/pair_tersoff_mod_c.tex | 10 ---- doc/src/Eqs/pair_tersoff_zbl.jpg | Bin 392677 -> 0 bytes doc/src/Eqs/pair_tersoff_zbl.tex | 33 ------------ doc/src/pair_srp.rst | 34 +++++++----- doc/src/pair_sw.rst | 52 +++++++++++------- doc/src/pair_tersoff.rst | 63 +++++++++++++++------- doc/src/pair_tersoff_mod.rst | 79 ++++++++++++++++----------- doc/src/pair_tersoff_zbl.rst | 84 +++++++++++++++++++++-------- 22 files changed, 207 insertions(+), 247 deletions(-) delete mode 100644 doc/src/Eqs/pair_srp1.jpg delete mode 100644 doc/src/Eqs/pair_srp1.tex delete mode 100644 doc/src/Eqs/pair_srp2.jpg delete mode 100644 doc/src/Eqs/pair_srp2.tex delete mode 100644 doc/src/Eqs/pair_sw.jpg delete mode 100644 doc/src/Eqs/pair_sw.tex delete mode 100644 doc/src/Eqs/pair_tersoff.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_1.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_1.tex delete mode 100644 doc/src/Eqs/pair_tersoff_2.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_2.tex delete mode 100644 doc/src/Eqs/pair_tersoff_mod.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_mod.tex delete mode 100644 doc/src/Eqs/pair_tersoff_mod_c.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_mod_c.tex delete mode 100644 doc/src/Eqs/pair_tersoff_zbl.jpg delete mode 100644 doc/src/Eqs/pair_tersoff_zbl.tex diff --git a/doc/src/Eqs/pair_srp1.jpg b/doc/src/Eqs/pair_srp1.jpg deleted file mode 100644 index bbbdc43e059778ea54c2d297deade4cd99f735f5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3537 zcmb`Jc{J2*`@p|rtj~movS%<;WUXvtS7Kdh}-wlhy0WKnG*o# zKPB~mqpqv}J%+D(={b@S9c^*lIQcLLB@rI!Vc@uBw9PTJHhS5ROfv(&+p}>?qs=L| zOFi#?sa)I9=RR8_y+Xp5YvsjmUdn}bZMh>$P007Q)zA4~WOx-?^qwWW6ySMWpFJI@ zi&4?%c<2Zde^h8k&yJ~vY~*%+^@OtyZxL4)`T`V{=sY{+5A^FQLEZEh+T!hWD?dD< z!#aJND#B7_!~ImvM%02|6waHp#ah^Pnbz+HKnx+9;N~}pEev?jl z=+t_Ne>xw@mG5a**uE=?TddJVx8k&~M1?Z;*UM0FHqRkMB)2A+gC_spsI?}Z;84qF 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= & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ - g(\theta) & = & c_1 + g_o(\theta) g_a(\theta) \\ - g_o(\theta) & = & \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ - g_a(\theta) & = & 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_mod_c.jpg b/doc/src/Eqs/pair_tersoff_mod_c.jpg deleted file mode 100644 index 311ccc81ebaa809dea7da497439a7c79a405acd3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4211 zcmbW(XHe5mp8)V*2oQP?(p#v~14xZvkU*p(NJo0_9ce031r(4VAiaZh2vv$m5m2hM z(5on2Ix5Hid2a4z?$zCWcXr?GcXsx(yR*C3GuO)i)dLh71%N;R0JCN3!{$<8N> zkbx_RNJzr}83aU3OiV^f#z0Qa0Ow@kg#Vx8x(lEt0+>N%U=SC8M-2i~gRVaT>^Jiy z0R1a~{|pcw7@vR;LPShLdXvyd1>k|eU_5*<0RcY#O?K!_KY&k7K*K41kC0Z^3c}?@ z2Y;57M+8IGc0={X4!9+(y`K}4(BEQUWa8oF;}^IsDRoC$MpjPwz6wfJ4gKJuzQH3y 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z!ws*Sfir*MH9CCqXr)&{cg;qqqVT>2RojCR`d3|s^(#efd-F6}2{%Nq7i5cfc`-ql zhN5UbHtKRj+`{A2?T)Pq`GfYMfY9@xLM}zoEyvMs2z46kua83zXF`j2ahI69o6Eiy zdN(vB?oxBA133Ksu@BiVnE%7`vj2V~+P}Zy-#_s`!@&Pq!~gy1-#6s{&zd;+_xyhV DmPd6^ diff --git a/doc/src/Eqs/pair_tersoff_zbl.tex b/doc/src/Eqs/pair_tersoff_zbl.tex deleted file mode 100644 index 902819aa1b..0000000000 --- a/doc/src/Eqs/pair_tersoff_zbl.tex +++ /dev/null @@ -1,33 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} & = & (1 - f_F(r_{ij})) V^{ZBL}_{ij} + f_F(r_{ij}) V^{Tersoff}_{ij} \\ -f_F(r_{ij}) & = & \frac{1}{1 + e^{-A_F(r_{ij} - r_C)}}\\ - \\ - \\ - V^{ZBL}_{ij} & = & \frac{1}{4\pi\epsilon_0} \frac{Z_1 Z_2 \,e^2}{r_{ij}} \phi(r_{ij}/a) \\ - a & = & \frac{0.8854\,a_0}{Z_{1}^{0.23} + Z_{2}^{0.23}}\\ - \phi(x) & = & 0.1818e^{-3.2x} + 0.5099e^{-0.9423x} + 0.2802e^{-0.4029x} + 0.02817e^{-0.2016x}\\ - \\ - \\ - V^{Tersoff}_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = & A \exp (-\lambda_1 r) \\ - f_A(r) & = & -B \exp (-\lambda_2 r) \\ - b_{ij} & = & \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ - g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - - \frac{c^2}{\left[ d^2 + - (\cos \theta - \cos \theta_0)^2\right]} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index a1138db382..822bd0dddb 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -56,19 +56,25 @@ Bonds of specified type *btype* interact with one another through a bond-pairwise potential, such that the force on bond *i* due to bond *j* is as follows -.. image:: Eqs/pair_srp1.jpg - :align: center +.. math:: -where *r* and *rij* are the distance and unit vector between the two -bonds. Note that *btype* can be specified as an asterisk "\*", which -case the interaction is applied to all bond types. The *mid* option -computes *r* and *rij* from the midpoint distance between bonds. The -*min* option computes *r* and *rij* from the minimum distance between -bonds. The force acting on a bond is mapped onto the two bond atoms -according to the lever rule, + F^{SRP}_{ij} & = C(1-r/r_c)\hat{r}_{ij} \qquad r < r_c + + +where *r* and :math:`\hat{r}_{ij}` are the distance and unit vector +between the two bonds. Note that *btype* can be specified as an +asterisk "\*", which case the interaction is applied to all bond types. +The *mid* option computes *r* and :math:`\hat{r}_{ij}` from the midpoint +distance between bonds. The *min* option computes *r* and +:math:`\hat{r}_{ij}` from the minimum distance between bonds. The force +acting on a bond is mapped onto the two bond atoms according to the +lever rule, + +.. math:: + + F_{i1}^{SRP} & = F^{SRP}_{ij}(L) \\ + F_{i2}^{SRP} & = F^{SRP}_{ij}(1-L) -.. image:: Eqs/pair_srp2.jpg - :align: center where *L* is the normalized distance from the atom to the point of closest approach of bond *i* and *j*\ . The *mid* option takes *L* as @@ -80,7 +86,7 @@ the data file or restart file read by the :doc:`read_data ` or :doc:`read_restart ` commands: * *C* (force units) -* *rc* (distance units) +* :math:`r_c` (distance units) The last coefficient is optional. If not specified, the global cutoff is used. @@ -114,7 +120,7 @@ Pair style *srp* turns off normalization of thermodynamic properties by particle number, as if the command :doc:`thermo_modify norm no ` had been issued. The pairwise energy associated with style *srp* is shifted to be zero -at the cutoff distance *rc*\ . +at the cutoff distance :math:`r_c`. ---------- @@ -127,7 +133,7 @@ This pair styles does not support mixing. This pair style does not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. Note that as discussed above, the energy term is already shifted to be 0.0 at the -cutoff distance *rc*\ . +cutoff distance :math:`r_c`. The :doc:`pair_modify ` table option is not relevant for this pair style. diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index 425dcf1f16..2df9958ba1 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -39,12 +39,23 @@ Description The *sw* style computes a 3-body :ref:`Stillinger-Weber ` potential for the energy E of a system of atoms as -.. image:: Eqs/pair_sw.jpg - :align: center +.. math:: -where phi2 is a two-body term and phi3 is a three-body term. The -summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = a\*sigma. + E & = \sum_i \sum_{j > i} \phi_2 (r_{ij}) + + \sum_i \sum_{j \neq i} \sum_{k > j} + \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\ + \phi_2(r_{ij}) & = A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} - + (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right] + \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\ + \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = \lambda_{ijk} \epsilon_{ijk} \left[ \cos \theta_{ijk} - + \cos \theta_{0ijk} \right]^2 + \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) + \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) + + +where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a +three-body term. The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance :math:`a `\sigma`. Only a single pair\_coeff command is used with the *sw* style which specifies a Stillinger-Weber potential file with parameters for all @@ -86,24 +97,25 @@ and three-body coefficients in the formula above: * element 1 (the center atom in a 3-body interaction) * element 2 * element 3 -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * a -* lambda -* gamma -* costheta0 +* :math:`\lambda` +* :math:`\gamma` +* :math:`\cos\theta_0` * A * B * p * q * tol -The A, B, p, and q parameters are used only for two-body -interactions. The lambda and costheta0 parameters are used only for -three-body interactions. The epsilon, sigma and a parameters are used -for both two-body and three-body interactions. gamma is used only in the -three-body interactions, but is defined for pairs of atoms. -The non-annotated parameters are unitless. +The A, B, p, and q parameters are used only for two-body interactions. +The :math:`\lambda` and :math:`\cos\theta_0` parameters are used only +for three-body interactions. The :math:`\epsilon`, :math:`\sigma` and +*a* parameters are used for both two-body and three-body +interactions. :math:`\gamma` is used only in the three-body +interactions, but is defined for pairs of atoms. The non-annotated +parameters are unitless. LAMMPS introduces an additional performance-optimization parameter tol that is used for both two-body and three-body interactions. In the @@ -141,9 +153,9 @@ are usually defined by simple formulas involving two sets of pair-wise parameters, corresponding to the ij and ik pairs, where i is the center atom. The user must ensure that the correct combining rule is used to calculate the values of the three-body parameters for -alloys. Note also that the function phi3 contains two exponential +alloys. Note also that the function :math:`\phi_3` contains two exponential screening factors with parameter values from the ij pair and ik -pairs. So phi3 for a C atom bonded to a Si atom and a second C atom +pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom will depend on the three-body parameters for the CSiC entry, and also on the two-body parameters for the CCC and CSiSi entries. Since the order of the two neighbors is arbitrary, the three-body parameters for @@ -152,8 +164,8 @@ parameters for entries SiCC and CSiSi should also be the same. The parameters used only for two-body interactions (A, B, p, and q) in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. -This is also true for the parameters in phi3 that are -taken from the ij and ik pairs (sigma, a, gamma) +This is also true for the parameters in :math:`\phi_3` that are +taken from the ij and ik pairs (:math:`\sigma`, *a*\ , :math:`\gamma`) ---------- diff --git a/doc/src/pair_tersoff.rst b/doc/src/pair_tersoff.rst index ab9d714499..f2e44d0362 100644 --- a/doc/src/pair_tersoff.rst +++ b/doc/src/pair_tersoff.rst @@ -50,12 +50,28 @@ Description The *tersoff* style computes a 3-body Tersoff potential :ref:`(Tersoff\_1) ` for the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_1.jpg - :align: center +.. math:: -where f\_R is a two-body term and f\_A includes three-body interactions. -The summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = R + D. + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ + g(\theta) & = \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - + \frac{c^2}{\left[ d^2 + (\cos \theta - \cos \theta_0)^2\right]} \right) + + +where :math:`f_R` is a two-body term and :math:`f_A` includes three-body +interactions. The summations in the formula are over all neighbors +J and K of atom I within a cutoff distance = R + D. The *tersoff/table* style uses tabulated forms for the two-body, environment and angular functions. Linear interpolation is performed @@ -104,22 +120,24 @@ above: * element 2 (the atom bonded to the center atom) * element 3 (the atom influencing the 1-2 bond in a bond-order sense) * m -* gamma -* lambda3 (1/distance units) +* :math:`\gamma` +* :math:`\lambda_3` (1/distance units) * c * d -* costheta0 (can be a value < -1 or > 1) +* :math:`\cos\theta_0` (can be a value < -1 or > 1) * n -* beta -* lambda2 (1/distance units) +* :math:`\beta` +* :math:`\lambda_2` (1/distance units) * B (energy units) * R (distance units) * D (distance units) -* lambda1 (1/distance units) +* :math:`\lambda_1` (1/distance units) * A (energy units) -The n, beta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The m, gamma, lambda3, c, d, and costheta0 +The n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A +parameters are only used for +two-body interactions. The m, :math:`\gamma`, :math:`\lambda_3`, c, d, +and :math:`\cos\theta_0` parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The non-annotated parameters are unitless. The value of m must be 3 or 1. @@ -149,7 +167,8 @@ SiCC entry. The parameters used for a particular three-body interaction come from the entry with the corresponding three elements. The parameters used only for two-body interactions -(n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd +(n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A) +in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. @@ -165,16 +184,24 @@ it reduces to the form of :ref:`Albe et al. ` when beta = 1 and m = 1. Note that in the current Tersoff implementation in LAMMPS, m must be specified as either 3 or 1. Tersoff used a slightly different but equivalent form for alloys, which we will refer to as Tersoff\_2 -potential :ref:`(Tersoff\_2) `. The *tersoff/table* style implements +potential :ref:`(Tersoff\_2) `. +The *tersoff/table* style implements Tersoff\_2 parameterization only. LAMMPS parameter values for Tersoff\_2 can be obtained as follows: -gamma\_ijk = omega\_ik, lambda3 = 0 and the value of +:math:`\gamma_{ijk} = \omega_{ik}`, :math:`\lambda_3 = 0` and the value of m has no effect. The parameters for species i and j can be calculated using the Tersoff\_2 mixing rules: -.. image:: Eqs/pair_tersoff_2.jpg - :align: center +.. math:: + + \lambda_1^{i,j} & = \frac{1}{2}(\lambda_1^i + \lambda_1^j)\\ + \lambda_2^{i,j} & = \frac{1}{2}(\lambda_2^i + \lambda_2^j)\\ + A_{i,j} & = (A_{i}A_{j})^{1/2}\\ + B_{i,j} & = \chi_{ij}(B_{i}B_{j})^{1/2}\\ + R_{i,j} & = (R_{i}R_{j})^{1/2}\\ + S_{i,j} & = (S_{i}S_{j})^{1/2} + Tersoff\_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following diff --git a/doc/src/pair_tersoff_mod.rst b/doc/src/pair_tersoff_mod.rst index dbe0b4d95b..94cc9300ed 100644 --- a/doc/src/pair_tersoff_mod.rst +++ b/doc/src/pair_tersoff_mod.rst @@ -49,21 +49,40 @@ potential :ref:`(Tersoff\_1) `, :ref:`(Tersoff\_2) ` wit modified cutoff function and angular-dependent term, giving the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_mod.jpg - :align: center +.. math:: -where f\_R is a two-body term and f\_A includes three-body interactions. + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ + g(\theta) & = c_1 + g_o(\theta) g_a(\theta) \\ + g_o(\theta) & = \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ + g_a(\theta) & = 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ + + +where :math:`f_R` is a two-body term and :math:`f_A` includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = R + D. The *tersoff/mod/c* style differs from *tersoff/mod* only in the formulation of the V\_ij term, where it contains an additional c0 term. -.. image:: Eqs/pair_tersoff_mod_c.jpg - :align: center +.. math:: -The modified cutoff function f\_C proposed by :ref:`(Murty) ` and + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right] + + +The modified cutoff function :math:`f_C` proposed by :ref:`(Murty) ` and having a continuous second-order differential is employed. The -angular-dependent term g(theta) was modified to increase the +angular-dependent term :math:`g(\theta)` was modified to increase the flexibility of the potential. The *tersoff/mod* potential is fitted to both the elastic constants @@ -105,30 +124,30 @@ not blank or comments (starting with #) define parameters for a triplet of elements. The parameters in a single entry correspond to coefficients in the formulae above: -element 1 (the center atom in a 3-body interaction) -element 2 (the atom bonded to the center atom) -element 3 (the atom influencing the 1-2 bond in a bond-order sense) -beta -alpha -h -eta -beta\_ters = 1 (dummy parameter) -lambda2 (1/distance units) -B (energy units) -R (distance units) -D (distance units) -lambda1 (1/distance units) -A (energy units) -n -c1 -c2 -c3 -c4 -c5 -c0 (energy units, tersoff/mod/c only):ul +* element 1 (the center atom in a 3-body interaction) +* element 2 (the atom bonded to the center atom) +* element 3 (the atom influencing the 1-2 bond in a bond-order sense) +* :math:`\beta` +* :math:`\alpha` +* h +* :math:`\eta` +* :math:`\beta_{ters}` = 1 (dummy parameter) +* :math:`\lambda_2` (1/distance units) +* B (energy units) +* R (distance units) +* D (distance units) +* :math:`\lambda_1` (1/distance units) +* A (energy units) +* n +* c1 +* c2 +* c3 +* c4 +* c5 +* c0 (energy units, tersoff/mod/c only):ul -The n, eta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The beta, alpha, c1, c2, c3, c4, c5, h +The n, :math:`\eta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A parameters are only used for +two-body interactions. The :math:`\beta`, :math:`\alpha`, c1, c2, c3, c4, c5, h parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The c0 term applies to *tersoff/mod/c* only. The non-annotated diff --git a/doc/src/pair_tersoff_zbl.rst b/doc/src/pair_tersoff_zbl.rst index 2ad3be9d7d..e60de64f28 100644 --- a/doc/src/pair_tersoff_zbl.rst +++ b/doc/src/pair_tersoff_zbl.rst @@ -38,26 +38,53 @@ based on a Coulomb potential and the Ziegler-Biersack-Littmark universal screening function :ref:`(ZBL) `, giving the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_zbl.jpg - :align: center +.. math:: -The f\_F term is a fermi-like function used to smoothly connect the ZBL + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = (1 - f_F(r_{ij})) V^{ZBL}_{ij} + f_F(r_{ij}) V^{Tersoff}_{ij} \\ + f_F(r_{ij}) & = \frac{1}{1 + e^{-A_F(r_{ij} - r_C)}}\\ + \\ + \\ + V^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_1 Z_2 \,e^2}{r_{ij}} \phi(r_{ij}/a) \\ + a & = \frac{0.8854\,a_0}{Z_{1}^{0.23} + Z_{2}^{0.23}}\\ + \phi(x) & = 0.1818e^{-3.2x} + 0.5099e^{-0.9423x} + 0.2802e^{-0.4029x} + 0.02817e^{-0.2016x}\\ + \\ + \\ + V^{Tersoff}_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ + g(\theta) & = \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - + \frac{c^2}{\left[ d^2 + (\cos \theta - \cos \theta_0)^2\right]} \right) + + +The :math:`f_F` term is a fermi-like function used to smoothly connect the ZBL repulsive potential with the Tersoff potential. There are 2 -parameters used to adjust it: A\_F and r\_C. A\_F controls how "sharp" -the transition is between the two, and r\_C is essentially the cutoff +parameters used to adjust it: :math:`A_F` and :math:`r_C`. :math:`A_F` +controls how "sharp" +the transition is between the two, and :math:`r_C` is essentially the cutoff for the ZBL potential. For the ZBL portion, there are two terms. The first is the Coulomb repulsive term, with Z1, Z2 as the number of protons in each nucleus, -e as the electron charge (1 for metal and real units) and epsilon0 as -the permittivity of vacuum. The second part is the ZBL universal +e as the electron charge (1 for metal and real units) and :math:`\epsilon_0` +as the permittivity of vacuum. The second part is the ZBL universal screening function, with a0 being the Bohr radius (typically 0.529 Angstroms), and the remainder of the coefficients provided by the original paper. This screening function should be applicable to most systems. However, it is only accurate for small separations (i.e. less than 1 Angstrom). -For the Tersoff portion, f\_R is a two-body term and f\_A includes +For the Tersoff portion, :math:`f_R` is a two-body term and :math:`f_A` +includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = R + D. @@ -102,29 +129,32 @@ in the formula above: * element 2 (the atom bonded to the center atom) * element 3 (the atom influencing the 1-2 bond in a bond-order sense) * m -* gamma -* lambda3 (1/distance units) +* :math:`\gamma` +* :math:`\lambda_3` (1/distance units) * c * d -* costheta0 (can be a value < -1 or > 1) +* :math:`\cos\theta_0` (can be a value < -1 or > 1) * n -* beta -* lambda2 (1/distance units) +* :math:`\beta` +* :math:`\lambda_2` (1/distance units) * B (energy units) * R (distance units) * D (distance units) -* lambda1 (1/distance units) +* :math:`\lambda_1` (1/distance units) * A (energy units) -* Z\_i -* Z\_j +* :math:`Z_i` +* :math:`Z_j` * ZBLcut (distance units) * ZBLexpscale (1/distance units) -The n, beta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The m, gamma, lambda3, c, d, and costheta0 +The n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A +parameters are only used for +two-body interactions. The m, :math:`\gamma`, :math:`\lambda_3`, c, d, +and :math:`\cos\theta_0` parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The -Z\_i,Z\_j, ZBLcut, ZBLexpscale parameters are used in the ZBL repulsive +:math:`Z_i`, :math:`Z_j`, ZBLcut, ZBLexpscale parameters are used in the +ZBL repulsive portion of the potential and in the Fermi-like function. The non-annotated parameters are unitless. The value of m must be 3 or 1. @@ -153,7 +183,8 @@ SiCC entry. The parameters used for a particular three-body interaction come from the entry with the corresponding three elements. The parameters used only for two-body interactions -(n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd +(n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A) +in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. @@ -172,12 +203,19 @@ different but equivalent form for alloys, which we will refer to as Tersoff\_2 potential :ref:`(Tersoff\_2) `. LAMMPS parameter values for Tersoff\_2 can be obtained as follows: -gamma = omega\_ijk, lambda3 = 0 and the value of +:math:`\gamma = \omega_{ijk}`, :math:`\lambda_3 = 0` and the value of m has no effect. The parameters for species i and j can be calculated using the Tersoff\_2 mixing rules: -.. image:: Eqs/pair_tersoff_2.jpg - :align: center +.. math:: + + \lambda_1^{i,j} & = \frac{1}{2}(\lambda_1^i + \lambda_1^j)\\ + \lambda_2^{i,j} & = \frac{1}{2}(\lambda_2^i + \lambda_2^j)\\ + A_{i,j} & = (A_{i}A_{j})^{1/2}\\ + B_{i,j} & = \chi_{ij}(B_{i}B_{j})^{1/2}\\ + R_{i,j} & = (R_{i}R_{j})^{1/2}\\ + S_{i,j} & = (S_{i}S_{j})^{1/2}\\ + Tersoff\_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following From b30670d405461e10e4fb956a3e8d463bc50658d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Feb 2020 10:27:57 +0100 Subject: [PATCH 055/187] correct some grammar and style issues in describing using/building LAMMPS on windows --- doc/src/Build_windows.rst | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/doc/src/Build_windows.rst b/doc/src/Build_windows.rst index fd76f3ac80..264e4bf44f 100644 --- a/doc/src/Build_windows.rst +++ b/doc/src/Build_windows.rst @@ -17,9 +17,9 @@ General remarks LAMMPS is developed and tested primarily on Linux machines. The vast majority of HPC clusters and supercomputers today runs on Linux as well. -Thus portability to other platforms is desired, but not always achieved. +While portability to other platforms is desired, it is not always achieved. The LAMMPS developers strongly rely on LAMMPS users giving feedback and -providing assistance in resolving portability issues. This particularly +providing assistance in resolving portability issues. This is particularly true for compiling LAMMPS on Windows, since this platform has significant differences with some low-level functionality. @@ -31,18 +31,20 @@ Running Linux on Windows So before trying to build LAMMPS on Windows, please consider if using the pre-compiled Windows binary packages are sufficient for your needs (as an aside, those packages themselves are build on a Linux machine -using cross-compilers). If it is necessary for your to compile LAMMPS +using cross-compilers). If it is necessary for you to compile LAMMPS on a Windows machine (e.g. because it is your main desktop), please also -consider using a virtual machine software and run a Linux virtual machine, -or - if have a recently updated Windows 10 installation - consider using -the Windows subsystem for Linux, which allows to run a bash shell from -Ubuntu and from there on, you can pretty much use that shell like you -are running on an Ubuntu Linux machine (e.g. installing software via -apt-get). For more details on that, please see :doc:`this tutorial ` +consider using a virtual machine software and compile and run LAMMPS in +a Linux virtual machine, or - if you have a recently updated Windows 10 +installation - consider using the Windows subsystem for Linux. This +optional Windows feature allows you to run the bash shell from Ubuntu +from within Windows and from there on, you can pretty much use that +shell like you are running on an Ubuntu Linux machine (e.g. installing +software via apt-get and more). For more details on that, please +see :doc:`this tutorial ` .. _gnu: -Using GNU GCC ported to Windows +Using a GNU GCC ported to Windows ----------------------------------------- One option for compiling LAMMPS on Windows natively, that has been known @@ -83,13 +85,13 @@ traditional build system, but CMake has also been successfully tested using the mingw32-cmake and mingw64-cmake wrappers that are bundled with the cross-compiler environment on Fedora machines. A CMake preset selecting all packages compatible with this cross-compilation build -is provided. You likely need to disable the GPU package unless you +is provided. You will likely need to disable the GPU package unless you download and install the contents of the pre-compiled `OpenCL ICD loader library `_ into your MinGW64 cross-compiler environment. The cross-compilation currently will only produce non-MPI serial binaries. -Please keep in mind, though, that this only applies to compiling LAMMPS. -Whether the resulting binaries do work correctly is no tested by the +Please keep in mind, though, that this only applies to **compiling** LAMMPS. +Whether the resulting binaries do work correctly is not tested by the LAMMPS developers. We instead rely on the feedback of the users of these pre-compiled LAMMPS packages for Windows. We will try to resolve issues to the best of our abilities if we become aware of them. However From 960553db58bd16c8ea395f0b2d3b761ad369efbc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Feb 2020 15:09:24 -0500 Subject: [PATCH 056/187] remove C++11 check for stable release --- src/lmptype.h | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/lmptype.h b/src/lmptype.h index c1902e7ebe..65e46535fc 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -28,13 +28,6 @@ #ifndef LMP_LMPTYPE_H #define LMP_LMPTYPE_H -// C++11 check -#ifndef LAMMPS_CXX98 -#if __cplusplus <= 199711L - #error LAMMPS is planning to transition to C++11. To disable this error please use a C++11 compliant compiler, enable C++11 (or later) compliance, or define LAMMPS_CXX98 in your makefile -#endif -#endif - #ifndef __STDC_LIMIT_MACROS #define __STDC_LIMIT_MACROS #endif From 8b922529818ac74ba4d988848d4507ee58a7503d Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 17 Feb 2020 21:42:22 -0700 Subject: [PATCH 057/187] update user-misc readme --- src/USER-MISC/README | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 9fdc18fbe5..6f16912d9c 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -48,7 +48,6 @@ dihedral_style table, Andrew Jewett, jewett.aij@gmail.com, 10 Jan 12 dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18 fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 fix ave/correlate/long, Jorge Ramirez (UPM Madrid), jorge.ramirez at upm.es, 21 Oct 2015 -fix bond/react, Jacob Gissinger (CU Boulder), info at disarmmd.org, 24 Feb 2018 fix electron/stopping, Konstantin Avchaciov, k.avchachov at gmail.com, 26 Feb 2019 fix ffl, David Wilkins (EPFL Lausanne), david.wilkins @ epfl.ch, 28 Sep 2018 fix filter/corotate, Lukas Fath (KIT), lukas.fath at kit.edu, 15 Mar 2017 From 49e82e738d261fbd8d66a2e687311d61500d4437 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 17 Feb 2020 21:50:54 -0700 Subject: [PATCH 058/187] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bd44de0761..6b96c918f2 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -613,6 +613,7 @@ dipolar dir Direc dirs +disarmmd discoverable discretization discretized From 9c507e6b819bb64e84760f0ea85794e4be73e709 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 17 Feb 2020 21:53:14 -0700 Subject: [PATCH 059/187] Update Packages_details.rst --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 60bab3a068..0df1a73f10 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2121,7 +2121,7 @@ This package has :ref:`specific installation instructions ` on the :d .. _PKG-USER-REACTION: USER-REACTION package ------------------- +--------------------- **Contents:** From 82b57bd3b8b7c8f15b4fd7fecdd63bcd5c53e031 Mon Sep 17 00:00:00 2001 From: mariella ippolito Date: Tue, 18 Feb 2020 10:47:04 +0100 Subject: [PATCH 060/187] Upfated Makefile.foo inside lib/qmmm --- lib/qmmm/Makefile.gfortran | 16 ++++++++++++---- lib/qmmm/Makefile.ifort | 24 +++++++++++++++++------- lib/qmmm/README | 7 +------ 3 files changed, 30 insertions(+), 17 deletions(-) diff --git a/lib/qmmm/Makefile.gfortran b/lib/qmmm/Makefile.gfortran index 717922b4b6..509c5148d2 100644 --- a/lib/qmmm/Makefile.gfortran +++ b/lib/qmmm/Makefile.gfortran @@ -3,13 +3,13 @@ # this file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.empty -# top level directory of Quantum ESPRESSO 5.4.1 or later +# top level directory of Quantum ESPRESSO 6.4 or later QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO -sinclude $(QETOPDIR)/make.sys +sinclude $(QETOPDIR)/make.inc -# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x +# FLAGS for c++ OpenMPI 3.x.x when QE was compiled with GNU Fortran 6.x or 7.x MPICXX=mpicxx MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ -I../../src -I$(QETOPDIR)/COUPLE/include @@ -24,13 +24,21 @@ $(QETOPDIR)/Modules/libqemod.a # part 2: lo-level libraries for all of Q-E LIBOBJS = \ $(QETOPDIR)/FFTXlib/libqefft.a \ +$(QETOPDIR)/dft-d3/libdftd3qe.a \ +$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \ +$(QETOPDIR)/KS_Solvers/CG/libcg.a \ +$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \ +$(QETOPDIR)/UtilXlib/libutil.a \ $(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/iotk/src/libiotk.a +# foxlibs + +LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L${LAPACK_LIB} -L${BLAS_LIB} -llapack -lblas # part 3: add-on libraries and main library for LAMMPS sinclude ../../src/Makefile.package -LAMMPSCFG = openmpi-omp +LAMMPSCFG = mpi LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a # part 4: local QM/MM library and progams diff --git a/lib/qmmm/Makefile.ifort b/lib/qmmm/Makefile.ifort index d03e67b8a0..d8a3537215 100644 --- a/lib/qmmm/Makefile.ifort +++ b/lib/qmmm/Makefile.ifort @@ -3,17 +3,20 @@ # this file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.empty -# top level directory of Quantum ESPRESSO 5.4.1 or later +# top level directory of Quantum ESPRESSO 6.4444 or later QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO -sinclude $(QETOPDIR)/make.sys +sinclude $(QETOPDIR)/make.inc # FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran -MPICXX=icpc -MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ - -I../../src -I$(QETOPDIR)/COUPLE/include -I${INTELMPI_HOME}/include64 -MPILIBS=-openmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -L$(I_MPI_ROOT)/lib64 -lmpi -lmpiif + +MPICXX=mpiicpc +MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -DFC_ABORT_ARG -O2 -Wall -g -fPIC -I${INTEL_HOME}/include -I${INTELMPI_HOME}/include64 \ + -I../../src -I$(QETOPDIR)/COUPLE/include -I$(QETOPDIR)/LAXlib -I$(QETOPDIR)/UtilXlib -I$(QETOPDIR)/FoX/finclude -tbb + +MPILIBS=-qopenmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -lifport -L$(I_MPI_ROOT)/lib64 -lmpi -lmpifort + # location of required libraries # part 1: hi-level libraries for building pw.x @@ -24,13 +27,20 @@ $(QETOPDIR)/Modules/libqemod.a # part 2: lo-level libraries for all of Q-E LIBOBJS = \ $(QETOPDIR)/FFTXlib/libqefft.a \ +$(QETOPDIR)/dft-d3/libdftd3qe.a \ +$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \ +$(QETOPDIR)/KS_Solvers/CG/libcg.a \ +$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \ +$(QETOPDIR)/UtilXlib/libutil.a \ $(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/iotk/src/libiotk.a +# foxlibs +LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -mkl -ltbbmalloc # part 3: add-on libraries and main library for LAMMPS sinclude ../../src/Makefile.package -LAMMPSCFG = galileo-omp +LAMMPSCFG =intel_cpu LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a # part 4: local QM/MM library and progams diff --git a/lib/qmmm/README b/lib/qmmm/README index 2746c9e86e..9dc6b7ae6c 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -70,12 +70,7 @@ to confirm that the classical part of the code is set up correctly. Step 3) Build a standalone pw.x executable in the Quantum ESPRESSO directory -and also make the "couple" target. At the time of this writing -(July 2016) you have to download a QE snapshot (revision 12611) -from the SVN repository, since no official release with the -completed QM/MM support code has been made available yet. The current -plan is to have a usable QM/MM interface released with the next -Quantum ESPRESSO release version 6.0. Building the standalone pw.x +and also make the "couple" target. Building the standalone pw.x binary is also needed to confirm that corresponding QM input is working correctly and to run test calculations on QM atoms only. From 387a28315708a962f59d26405de5f7f6ade99844 Mon Sep 17 00:00:00 2001 From: mariella ippolito Date: Tue, 18 Feb 2020 10:55:13 +0100 Subject: [PATCH 061/187] more lib compilation updates --- lib/qmmm/Makefile.gfortran | 4 ++-- lib/qmmm/Makefile.ifort | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/qmmm/Makefile.gfortran b/lib/qmmm/Makefile.gfortran index 509c5148d2..9b43d2eaa0 100644 --- a/lib/qmmm/Makefile.gfortran +++ b/lib/qmmm/Makefile.gfortran @@ -3,13 +3,13 @@ # this file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.empty -# top level directory of Quantum ESPRESSO 6.4 or later +# top level directory of Quantum ESPRESSO 5.4.1 or later QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO sinclude $(QETOPDIR)/make.inc -# FLAGS for c++ OpenMPI 3.x.x when QE was compiled with GNU Fortran 6.x or 7.x +# FLAGS for c++ OpenMPI 3.x.x or later when QE was compiled with GNU Fortran 6.x or 7.x MPICXX=mpicxx MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ -I../../src -I$(QETOPDIR)/COUPLE/include diff --git a/lib/qmmm/Makefile.ifort b/lib/qmmm/Makefile.ifort index d8a3537215..1a4f4b600e 100644 --- a/lib/qmmm/Makefile.ifort +++ b/lib/qmmm/Makefile.ifort @@ -3,7 +3,7 @@ # this file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.empty -# top level directory of Quantum ESPRESSO 6.4444 or later +# top level directory of Quantum ESPRESSO 6.4 or later QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO From 36458a95b7c4c1f1647419e3fd04e7632ecdac57 Mon Sep 17 00:00:00 2001 From: mariella ippolito Date: Tue, 18 Feb 2020 10:59:51 +0100 Subject: [PATCH 062/187] Updated --- lib/qmmm/README | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/qmmm/README b/lib/qmmm/README index 9dc6b7ae6c..9f398608f0 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -4,7 +4,7 @@ Axel Kohlmeyer, akohlmey@gmail.com Temple University, Philadelphia and ICTP, Trieste with contributions by -Carlo Cavazzoni & Mariella Ippolito +Mariella Ippolito & Carlo Cavazzoni Cineca, Italy This library provides the basic glue code to combine LAMMPS with the From cc3a7c37cb64773524c2bdb9b02c4a53080728f8 Mon Sep 17 00:00:00 2001 From: mariella ippolito Date: Tue, 18 Feb 2020 11:16:08 +0100 Subject: [PATCH 063/187] more lib compilation updates --- lib/qmmm/README | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/lib/qmmm/README b/lib/qmmm/README index 9f398608f0..9046cf59de 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -32,9 +32,7 @@ and 4 manually, as outlined below. WARNING: This is experimental code under developement and is provided at this early stage to encourage others to write interfaces to other QM codes. Please test *very* carefully before using this software for -production calculations. At the time of the last update of this README -(July 2016) you have to download a QE snapshot (revision 12611) from -the QE subversion repository. +production calculations. At this point, both mechanical and multipole based electrostatic coupling have been successfully tested on a cluster of water From 012dce93a01e8ce09d2d4ed4b7f13ae07e4beae6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Feb 2020 15:12:31 +0100 Subject: [PATCH 064/187] Update package build docs for building the USER-QMMM package --- doc/src/Build_extras.rst | 11 ++++------- 1 file changed, 4 insertions(+), 7 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 3ee3bce21a..e1d3b52165 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1215,13 +1215,10 @@ USER-QMMM package for a QM/MM simulation. You must also build Quantum ESPRESSO and create a new executable (pwqmmm.x) which links LAMMPS and Quantum ESPRESSO together. These are steps 3 and 4 described in the - lib/qmmm/README file. Unfortunately, the Quantum ESPRESSO developers - have been breaking the interface that the QM/MM code in LAMMPS is using, - so that currently (Summer 2018) using this feature requires either - correcting the library interface feature in recent Quantum ESPRESSO - releases, or using an outdated version of QE. The last version of - Quantum ESPRESSO known to work with this QM/MM interface was version - 5.4.1 from 2016. + lib/qmmm/README file. This requires a compatible Quantum espresso + and LAMMPS version. The current interface and makefiles have + last been verified to work in February 2020 with Quantum Espresso + versions 6.3 to 6.5. **CMake build**\ : From 8a52e5dbe7fa5e8477bab08e4a3c2c840349823a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 18:10:32 +0100 Subject: [PATCH 065/187] fix logic error in generic Install.py script when a Makefile.lammps is missing --- lib/Install.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/lib/Install.py b/lib/Install.py index d5c41f9ad0..284ef6888b 100644 --- a/lib/Install.py +++ b/lib/Install.py @@ -45,8 +45,11 @@ if not args.machine and not args.extramake: sys.exit(HELP) machine = args.machine -extraflag = not args.extramake -suffix = args.extramake +extraflag = args.extramake +if extraflag: + suffix = args.extramake +else: + suffix = 'empty' # set lib from working dir From 94d1aa45bbba82bdcf131991f2c0f5cfad728d62 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 18:11:34 +0100 Subject: [PATCH 066/187] add "make mode=print " to print out compiler and linker flags and libs for any available makefile --- src/Makefile | 5 +++++ src/Makefile.print | 22 ++++++++++++++++++++++ 2 files changed, 27 insertions(+) create mode 100644 src/Makefile.print diff --git a/src/Makefile b/src/Makefile index 5db09db65a..5ca583aa11 100644 --- a/src/Makefile +++ b/src/Makefile @@ -247,6 +247,11 @@ ifeq ($(mode),shlib) @rm -f $(SHLINK) @ln -s $(SHLIB) $(SHLINK) endif +ifeq ($(mode),print) + @cd $(objdir); \ + $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ + "EXE = ../$(SHLIB)" -f ../Makefile.print +endif # Remove machine-specific object files diff --git a/src/Makefile.print b/src/Makefile.print new file mode 100644 index 0000000000..8398eb2589 --- /dev/null +++ b/src/Makefile.print @@ -0,0 +1,22 @@ +# Makefile to allow printing current COMPILER/LINKER flags and settings + +print: do-print + +include Makefile + +# get location of the LAMMPS tree +LMPDIR=$(shell echo $${PWD} | sed -e 's,/src/Obj_[+0-9a-z_-]\+$$,,') + +do-print: + @echo '# LAMMPS source tree is in:' $(LMPDIR) + @echo '# Compiler: ' + @echo CXX=$(CC) + @echo '# Linker: ' + @echo LD=$(LINK) + @echo '# Compilation: ' + @echo CXXFLAGS=$(CCFLAGS) $(EXTRA_INC) | sed -e s,-I\\.\\./\\.\\./,-I${LMPDIR}/,g -e s,-I\\.\\./,-I${LMPDIR}/src/,g -e s,$(HOME),\\$$\\{HOME\\},g + @echo '# Linking: ' + @echo LDFLAGS=$(LINKFLAGS) + @echo '# Libraries: ' + @echo LDLIBS=$(EXTRA_PATH) $(EXTRA_LIB) $(LIB) | sed -e s,-L\\.\\./\\.\\./,-L${LMPDIR}/,g -e s,-L\\.\\./,-L${LMPDIR}/src/,g -e s,$(HOME),\\$$\\{HOME\\},g + From 91ad19754c0c5ee5deb31fd44873984f7f9cbb3d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 18:12:14 +0100 Subject: [PATCH 067/187] correct, expand, and clarify documentation for linking with LAMMPS as a library --- doc/src/Build_link.rst | 147 ++++++++++++++++---- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 121 insertions(+), 27 deletions(-) diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 1478eceaf8..b8e5f325cf 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -10,8 +10,10 @@ The :doc:`Build basics ` doc page explains how to build LAMMPS as either a shared or static library. This results in one of these 2 files: -liblammps.so # shared library -liblammps.a # static library +.. parsed-literal:: + + liblammps.so # shared library + liblammps.a # static library ---------- @@ -19,28 +21,81 @@ liblammps.a # static library **Link with LAMMPS as a static library**\ : -The calling application can link to LAMMPS as a static library with a -link command like this: +The calling application can link to LAMMPS as a static library with +a compilation and link command like this (assuming a code written in +C in the file *caller.c*): -g++ caller.o -L/home/sjplimp/lammps/src -llammps -o caller +.. parsed-literal:: -The -L argument is the path to where the liblammps.a file is. The --llammps argument is shorthand for the file liblammps.a. + mpicc -c -O -I${HOME}/lammps/src caller.c + mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps +The *-I* argument is the path to the location of the *library.h* +header file containing the interface to the LAMMPS C-style library +interface. The *-L* argument is the path to where the *liblammps.a* +file is located. The *-llammps* argument is shorthand for telling the +compiler to link the file *liblammps.a*\ . + +The benefit of linking ot a static library is, that the resulting +executable is independent of that library since all used executable +code is copied into the calling executable. However, it is only as +simple as shown for the case of a plain LAMMPS library without any +optional packages and libraries. Otherwise, you need to include all +flags, libraries, and paths that are required to link the LAMMPS +executable. Assuming you have compiled LAMMPS using the conventional +build system with "make serial" and also have the POEMS package +installed, the command changes to: + +.. parsed-literal:: + + gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c + mpicxx -o caller caller.o -L${HOME}/lammps/src/../lib/poems \ + -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps -lpoems -lmpi_stubs + +You can display the currently applied settings for the "serial" machine +target by using the command: + +.. parsed-literal:: + + make mode=print serial + +Which should output something like: + +.. parsed-literal:: + + # Compiler: + CXX=g++ + # Linker: + LD=g++ + # Compilation: + CXXFLAGS=-g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I${HOME}/lammps/lib/poems -I${HOME}/lammps/src/STUBS + # Linking: + LDFLAGS=-g -O + # Libraries: + LDLIBS=-L${HOME}/lammps/lib/poems -L${HOME}/lammps/src/STUBS -lpoems -lmpi_stubs ---------- - **Link with LAMMPS as a shared library**\ : -If you wish to link to liblammps.so, the operating system finds shared -libraries to load at run-time using the environment variable -LD\_LIBRARY\_PATH. To enable this you can do one of two things: +When linking to a shared library, the situation becomes much simpler, +as all dependent libraries and objects are included in the shared +library, which is - technically speaking - very similar to a regular +LAMMPS executable that is missing the `main()` function. Thus those +libraries need not to be specified when linking the calling +executable. So the example case from above of the serial version +library with the POEMS package installed becomes: -(1) Copy the liblammps.so file to a location the system can find it, -such as /usr/local/lib. I.e. a directory already listed in your -LD\_LIBRARY\_PATH variable. You can type +.. parsed-literal:: + gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c + mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps + +However, now the `liblammps.so` file is required at runtime and needs +to be in a folder, where the shared linker program of the operating +system can find it. This would be either a folder like "/usr/local/lib64" +or "${HOME}/.local/lib64" or a folder pointed to by the LD\_LIBRARY\_PATH +environment variable. You can type .. parsed-literal:: @@ -48,17 +103,53 @@ LD\_LIBRARY\_PATH variable. You can type to see what directories are in that list. -(2) Add the LAMMPS src directory (or the directory you perform CMake -build in) to your LD\_LIBRARY\_PATH, so that the current version of the -shared library is always available to programs that use it. +Or you can add the LAMMPS src directory (or the directory you performed +a CMake style build in) to your LD\_LIBRARY\_PATH, so that the current +version of the shared library is always available to programs that use it. -For the csh or tcsh shells, you would add something like this to your -~/.cshrc file: +For the Bourne or Korn shells (/bin/sh, /bin/ksh, /bin/bash etc.), you +would add something like this to your ~/.profile file: + +.. parsed-literal:: + + LD_LIBRARY_PATH ${LD_LIBRARY_PATH-/usr/lib64}:${HOME}/lammps/src + export LD_LIBRARY_PATH + +For the csh or tcsh shells, you would equivalently add something like this +to your ~/.cshrc file: .. parsed-literal:: - setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src + setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src + +You can verify whether all required shared libraries are found with the +`ldd` tool. Example: + +.. parsed-literal:: + + $ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller + linux-vdso.so.1 (0x00007ffe729e0000) + liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000) + libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000) + libm.so.6 => /lib64/libm.so.6 (0x00007fc91b83e000) + libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fc91b824000) + libc.so.6 => /lib64/libc.so.6 (0x00007fc91b65b000) + /lib64/ld-linux-x86-64.so.2 (0x00007fc91c094000) + + +If a required library is missing, you would get a 'not found' entry: + +.. parsed-literal:: + + $ ldd caller + linux-vdso.so.1 (0x00007ffd672fe000) + liblammps.so => not found + libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000) + libm.so.6 => /usr/lib64/libm.so.6 (0x00007fb7c7d40000) + libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fb7c7d26000) + libc.so.6 => /usr/lib64/libc.so.6 (0x00007fb7c7b5d000) + /lib64/ld-linux-x86-64.so.2 (0x00007fb7c80a2000) ---------- @@ -67,18 +158,20 @@ For the csh or tcsh shells, you would add something like this to your **Calling the LAMMPS library**\ : Either flavor of library (static or shared) allows one or more LAMMPS -objects to be instantiated from the calling program. +objects to be instantiated from the calling program. When used from a +C++ program, most of the symbols and functions in LAMMPS are wrapped +in a LAMMPS\_NS namespace; you can safely use any of its classes and +methods from within the calling code, as needed, and you will not incur +conflicts with functions and variables in your code that share the name. +This, however, does not extend to all additional libraries bundled with +LAMMPS in the lib folder and some of the low-level code of some packages. -When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS\_NS -namespace; you can safely use any of its classes and methods from -within the calling code, as needed. - -When used from a C or Fortran program, the library has a simple +To be compatible with C, Fortran, Python programs, the library has a simple C-style interface, provided in src/library.cpp and src/library.h. See the :doc:`Python library ` doc page for a description of the Python interface to LAMMPS, which wraps the C-style -interface. +interface from a shared library through the ctypes python module. See the sample codes in examples/COUPLE/simple for examples of C++ and C and Fortran codes that invoke LAMMPS through its library interface. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bd44de0761..668db0f64a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1406,6 +1406,7 @@ Kraus Kremer Kress Kronik +ksh kspace Kspace KSpace From aa5b870f7e483b5564541a3382143c370ff021e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 15:32:58 -0500 Subject: [PATCH 068/187] use "code-block" instead of "parsed-literal" --- doc/src/Build_link.rst | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index b8e5f325cf..2d4f58b16c 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -25,7 +25,7 @@ The calling application can link to LAMMPS as a static library with a compilation and link command like this (assuming a code written in C in the file *caller.c*): -.. parsed-literal:: +.. code-block:: bash mpicc -c -O -I${HOME}/lammps/src caller.c mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps @@ -46,7 +46,7 @@ executable. Assuming you have compiled LAMMPS using the conventional build system with "make serial" and also have the POEMS package installed, the command changes to: -.. parsed-literal:: +.. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c mpicxx -o caller caller.o -L${HOME}/lammps/src/../lib/poems \ @@ -55,13 +55,13 @@ installed, the command changes to: You can display the currently applied settings for the "serial" machine target by using the command: -.. parsed-literal:: +.. code-block:: bash make mode=print serial Which should output something like: -.. parsed-literal:: +.. code-block:: bash # Compiler: CXX=g++ @@ -86,7 +86,7 @@ libraries need not to be specified when linking the calling executable. So the example case from above of the serial version library with the POEMS package installed becomes: -.. parsed-literal:: +.. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps @@ -97,7 +97,7 @@ system can find it. This would be either a folder like "/usr/local/lib64" or "${HOME}/.local/lib64" or a folder pointed to by the LD\_LIBRARY\_PATH environment variable. You can type -.. parsed-literal:: +.. code-block:: bash printenv LD_LIBRARY_PATH @@ -110,7 +110,7 @@ version of the shared library is always available to programs that use it. For the Bourne or Korn shells (/bin/sh, /bin/ksh, /bin/bash etc.), you would add something like this to your ~/.profile file: -.. parsed-literal:: +.. code-block:: bash LD_LIBRARY_PATH ${LD_LIBRARY_PATH-/usr/lib64}:${HOME}/lammps/src export LD_LIBRARY_PATH @@ -119,14 +119,14 @@ For the csh or tcsh shells, you would equivalently add something like this to your ~/.cshrc file: -.. parsed-literal:: +.. code-block:: csh setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src You can verify whether all required shared libraries are found with the `ldd` tool. Example: -.. parsed-literal:: +.. code-block:: bash $ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller linux-vdso.so.1 (0x00007ffe729e0000) @@ -140,7 +140,7 @@ You can verify whether all required shared libraries are found with the If a required library is missing, you would get a 'not found' entry: -.. parsed-literal:: +.. code-block:: bash $ ldd caller linux-vdso.so.1 (0x00007ffd672fe000) From a9dc6294897c0e989f1c5f9771e73a6232bfb27f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 15:34:58 -0500 Subject: [PATCH 069/187] replace non-printable ASCII characters --- doc/src/Build_link.rst | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 2d4f58b16c..d037292381 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -129,13 +129,13 @@ You can verify whether all required shared libraries are found with the .. code-block:: bash $ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller - linux-vdso.so.1 (0x00007ffe729e0000) - liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000) - libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000) - libm.so.6 => /lib64/libm.so.6 (0x00007fc91b83e000) - libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fc91b824000) - libc.so.6 => /lib64/libc.so.6 (0x00007fc91b65b000) - /lib64/ld-linux-x86-64.so.2 (0x00007fc91c094000) + linux-vdso.so.1 (0x00007ffe729e0000) + liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000) + libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000) + libm.so.6 => /lib64/libm.so.6 (0x00007fc91b83e000) + libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fc91b824000) + libc.so.6 => /lib64/libc.so.6 (0x00007fc91b65b000) + /lib64/ld-linux-x86-64.so.2 (0x00007fc91c094000) If a required library is missing, you would get a 'not found' entry: @@ -143,13 +143,13 @@ If a required library is missing, you would get a 'not found' entry: .. code-block:: bash $ ldd caller - linux-vdso.so.1 (0x00007ffd672fe000) - liblammps.so => not found - libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000) - libm.so.6 => /usr/lib64/libm.so.6 (0x00007fb7c7d40000) - libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fb7c7d26000) - libc.so.6 => /usr/lib64/libc.so.6 (0x00007fb7c7b5d000) - /lib64/ld-linux-x86-64.so.2 (0x00007fb7c80a2000) + linux-vdso.so.1 (0x00007ffd672fe000) + liblammps.so => not found + libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000) + libm.so.6 => /usr/lib64/libm.so.6 (0x00007fb7c7d40000) + libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fb7c7d26000) + libc.so.6 => /usr/lib64/libc.so.6 (0x00007fb7c7b5d000) + /lib64/ld-linux-x86-64.so.2 (0x00007fb7c80a2000) ---------- From 75a43398d9db691cadba9285ed5ee7ba38d23ba7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 16:11:42 -0500 Subject: [PATCH 070/187] replace more "parsed-literal" with "code-block" in build docs --- doc/src/Build_basics.rst | 53 ++++++++++----------- doc/src/Build_cmake.rst | 20 ++++---- doc/src/Build_development.rst | 16 +++---- doc/src/Build_extras.rst | 90 +++++++++++++++++------------------ doc/src/Build_make.rst | 4 +- doc/src/Build_package.rst | 10 ++-- doc/src/Build_settings.rst | 90 ++++++++++++----------------------- 7 files changed, 126 insertions(+), 157 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 832b6c3f02..c80acfa59d 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -27,7 +27,7 @@ without MPI. It can also be built with support for OpenMP threading **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no -D BUILD_OMP=value # yes or no (default) @@ -41,17 +41,17 @@ lmp. Using BUILD\_MPI=no will produce a serial executable. **Traditional make**\ : -.. parsed-literal:: +.. code-block:: bash cd lammps/src make mpi # parallel build, produces lmp_mpi using Makefile.mpi make serial # serial build, produces lmp_serial using Makefile/serial - make mybox # uses Makefile.mybox to produce lmp_mybox + make mybox # uses Makefile.mybox to produce lmp_mybox Serial build (see src/MAKE/Makefile.serial): -.. parsed-literal:: +.. code-block:: make MPI_INC = -I../STUBS MPI_PATH = -L../STUBS @@ -158,7 +158,7 @@ simply loading the appropriate module before building LAMMPS. **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D CMAKE_CXX_COMPILER=name # name of C++ compiler -D CMAKE_C_COMPILER=name # name of C compiler @@ -179,31 +179,30 @@ in C or Fortran are built with a compiler consistent with the one used for all the C++ files: -.. parsed-literal:: +.. code-block:: bash - Building with GNU Compilers: + # Building with GNU Compilers: cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran - Building with Intel Compilers: + # Building with Intel Compilers: cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort - Building with LLVM/Clang Compilers: + # Building with LLVM/Clang Compilers: cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang .. note:: - When the cmake command completes, it prints info to the screen - as to which compilers it is using, and what flags will be used in the - compilation. Note that if the top-level compiler is mpicxx, it is - simply a wrapper on a real compiler. The underlying compiler info is - what will be listed in the CMake output. You should check to insure - you are using the compiler and optimization flags are the ones you - want. + When the cmake command completes, it prints a summary to the screen + which compilers it is using and what flags and settings will be used + for the compilation. Note that if the top-level compiler is mpicxx, + it is simply a wrapper on a real compiler. The underlying compiler + info is what CMake will try to determine and report. You should check + to confirm you are using the compiler and optimization flags you want. **Makefile.machine settings**\ : Parallel build (see src/MAKE/Makefile.mpi): -.. parsed-literal:: +.. code-block:: bash CC = mpicxx CCFLAGS = -g -O3 @@ -213,7 +212,7 @@ Parallel build (see src/MAKE/Makefile.mpi): Serial build (see src/MAKE/Makefile.serial): -.. parsed-literal:: +.. code-block:: make CC = g++ CCFLAGS = -g -O3 @@ -238,7 +237,7 @@ a variety of settings appropriate for your MPI installation. variants: -.. parsed-literal:: +.. code-block:: bash Makefile.opt # OPT package Makefile.omp # USER-OMP package @@ -268,7 +267,7 @@ running LAMMPS from Python via its library interface. **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D BUILD_EXE=value # yes (default) or no -D BUILD_LIB=value # yes or no (default) @@ -285,7 +284,7 @@ libraries will be named liblammps\_name.a or liblammps\_name.so instead. **Traditional make**\ : -.. parsed-literal:: +.. code-block:: bash cd lammps/src make machine # build LAMMPS executable lmp_machine @@ -318,7 +317,7 @@ Argonne National Lab, as a shared library in the default -.. parsed-literal:: +.. code-block:: bash ./configure --enable-shared make @@ -340,7 +339,7 @@ Build the LAMMPS documentation **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D BUILD_DOC=value # yes or no (default) @@ -352,7 +351,7 @@ the install. **Traditional make**\ : -.. parsed-literal:: +.. code-block:: bash cd lammps/doc make html # html doc pages @@ -383,7 +382,7 @@ using CMake or Make. **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D BUILD_TOOLS=value # yes or no (default) @@ -392,7 +391,7 @@ The generated binaries will also become part of the LAMMPS installation (see bel **Traditional make**\ : -.. parsed-literal:: +.. code-block:: bash cd lammps/tools make all # build all binaries of tools @@ -419,7 +418,7 @@ you want to copy files to is protected. **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash cmake -D CMAKE_INSTALL_PREFIX=path [options ...] ../cmake make # perform make after CMake command diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index ce103d978a..8314afaa0e 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -20,7 +20,7 @@ make command to build LAMMPS, which uses the created Makefile(s). Example: -.. parsed-literal:: +.. code-block:: bash cd lammps # change to the LAMMPS distribution directory mkdir build; cd build # create a new directory (folder) for build @@ -52,7 +52,7 @@ After compilation, you may optionally install the LAMMPS executable into your system with: -.. parsed-literal:: +.. code-block:: bash make install # optional, copy LAMMPS executable & library elsewhere @@ -115,7 +115,7 @@ folder, recreate the directory and start over. **Command-line version of CMake**\ : -.. parsed-literal:: +.. code-block:: bash cmake [options ...] /path/to/lammps/cmake # build from any dir cmake [options ...] ../cmake # build from lammps/build @@ -127,7 +127,7 @@ The argument can be preceeded or followed by various CMake command-line options. Several useful ones are: -.. parsed-literal:: +.. code-block:: bash -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug @@ -177,7 +177,7 @@ directory. **Curses version (terminal-style menu) of CMake**\ : -.. parsed-literal:: +.. code-block:: bash ccmake ../cmake @@ -195,7 +195,7 @@ more information. **GUI version of CMake**\ : -.. parsed-literal:: +.. code-block:: bash cmake-gui ../cmake @@ -216,7 +216,7 @@ for more information. Check if your machine already has CMake installed: -.. parsed-literal:: +.. code-block:: bash which cmake # do you have it? which cmake3 # version 3 may have this name @@ -226,10 +226,10 @@ On clusters or supercomputers which use environment modules to manage software packages, do this: -.. parsed-literal:: +.. code-block:: bash - module list # is a cmake module already loaded? - module avail # is a cmake module available? + module list # is a module for cmake already loaded? + module avail # is a module for cmake available? module load cmake3 # load cmake module with appropriate name Most Linux distributions offer pre-compiled cmake packages through diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index ef06a27035..f8eee73197 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -18,14 +18,14 @@ generated by the CMake build. To enable a more verbose output during compilation you can use the following option. -.. parsed-literal:: +.. code-block:: bash -D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: -.. parsed-literal:: +.. code-block:: bash make VERBOSE=1 @@ -48,7 +48,7 @@ it. Please note that they come with a performance hit. However, they are usually faster than using tools like Valgrind. -.. parsed-literal:: +.. code-block:: bash -D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes -D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes @@ -72,7 +72,7 @@ developers can run the tests directly on their workstation. this is incomplete and only represents a small subset of tests that we run -.. parsed-literal:: +.. code-block:: bash -D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes -D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) @@ -81,7 +81,7 @@ developers can run the tests directly on their workstation. If you enable testing in the CMake build it will create an additional target called "test". You can run them with: -.. parsed-literal:: +.. code-block:: bash make test @@ -93,14 +93,14 @@ You can also collect code coverage metrics while running the tests by enabling coverage support during building. -.. parsed-literal:: +.. code-block:: bash -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes This will also add the following targets to generate coverage reports after running the LAMMPS executable: -.. parsed-literal:: +.. code-block:: bash make test # run tests first! make gen_coverage_html # generate coverage report in HTML format @@ -109,6 +109,6 @@ This will also add the following targets to generate coverage reports after runn These reports require GCOVR to be installed. The easiest way to do this to install it via pip: -.. parsed-literal:: +.. code-block:: bash pip install git+https://github.com/gcovr/gcovr.git diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index e1d3b52165..9b3f3adb56 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -5,7 +5,7 @@ When building with some packages, additional steps may be required, in addition to: -.. parsed-literal:: +.. code-block:: bash -D PKG_NAME=yes # CMake make yes-name # make @@ -49,7 +49,7 @@ available on your system. If CMake cannot find the library, you can set these variables: -.. parsed-literal:: +.. code-block:: bash -D ZLIB_INCLUDE_DIR=path # path to zlib.h header file -D ZLIB_LIBRARIES=path # path to libz.a (.so) file @@ -75,7 +75,7 @@ which GPU hardware to build for. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D GPU_API=value # value = opencl (default) or cuda -D GPU_PREC=value # precision setting @@ -125,7 +125,7 @@ using a command like these, which simply invoke the lib/gpu/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-gpu # print help message make lib-gpu args="-b" # build GPU library with default Makefile.linux @@ -192,7 +192,7 @@ minutes to hours) to build. Of course you only need to do that once.) **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no (default) or yes -D LMP_DEBUG_CURL=value # set libcurl verbose mode on/off, value = off (default) or on @@ -229,7 +229,7 @@ step from the lammps/src dir, using a command like these, which simply invoke the lib/kim/Install.py script with the specified args. -.. parsed-literal:: +.. code-block:: bash make lib-kim # print help message make lib-kim args="-b " # (re-)install KIM API lib with only example models @@ -287,7 +287,7 @@ case-sensitive values, e.g. BDW, not bdw. For multicore CPUs using OpenMP, set these 2 variables. -.. parsed-literal:: +.. code-block:: bash -D KOKKOS_ARCH=archCPU # archCPU = CPU from list above -D KOKKOS_ENABLE_OPENMP=yes @@ -295,7 +295,7 @@ For multicore CPUs using OpenMP, set these 2 variables. For Intel KNLs using OpenMP, set these 2 variables: -.. parsed-literal:: +.. code-block:: bash -D KOKKOS_ARCH=KNL -D KOKKOS_ENABLE_OPENMP=yes @@ -303,7 +303,7 @@ For Intel KNLs using OpenMP, set these 2 variables: For NVIDIA GPUs using CUDA, set these 4 variables: -.. parsed-literal:: +.. code-block:: bash -D KOKKOS_ARCH="archCPU;archGPU" # archCPU = CPU from list above that is hosting the GPU # archGPU = GPU from list above @@ -316,7 +316,7 @@ Kokkos library: lib/kokkos/bin/nvcc\_wrapper. The setting should include the full path name to the wrapper, e.g. -.. parsed-literal:: +.. code-block:: bash -D CMAKE_CXX_COMPILER=/home/username/lammps/lib/kokkos/bin/nvcc_wrapper @@ -329,7 +329,7 @@ src/MAKE/OPTIONS/Makefile.kokkos\* files for examples. For multicore CPUs using OpenMP: -.. parsed-literal:: +.. code-block:: make KOKKOS_DEVICES = OpenMP KOKKOS_ARCH = archCPU # archCPU = CPU from list above @@ -337,7 +337,7 @@ For multicore CPUs using OpenMP: For Intel KNLs using OpenMP: -.. parsed-literal:: +.. code-block:: make KOKKOS_DEVICES = OpenMP KOKKOS_ARCH = KNL @@ -345,7 +345,7 @@ For Intel KNLs using OpenMP: For NVIDIA GPUs using CUDA: -.. parsed-literal:: +.. code-block:: make KOKKOS_DEVICES = Cuda KOKKOS_ARCH = archCPU,archGPU # archCPU = CPU from list above that is hosting the GPU @@ -360,7 +360,7 @@ compiling CUDA files and use a C++ compiler for non-Kokkos, non-CUDA files. -.. parsed-literal:: +.. code-block:: make KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper @@ -381,7 +381,7 @@ library. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) @@ -401,7 +401,7 @@ simply invokes the lib/latte/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-latte # print help message make lib-latte args="-b" # download and build in lib/latte/LATTE-master @@ -431,7 +431,7 @@ be installed on your system. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes -D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) @@ -446,7 +446,7 @@ one step from the lammps/src dir, using a command like these, which simply invoke the lib/message/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-message # print help message make lib-message args="-m -z" # build with MPI and socket (ZMQ) support @@ -475,7 +475,7 @@ lib/mscg/README and MSCG/Install files for more details. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_MSCG=value # download MSCG for build, value = no (default) or yes -D MSCG_LIBRARY=path # MSCG library file (only needed if a custom location) @@ -496,7 +496,7 @@ step from the lammps/src dir, using a command like these, which simply invoke the lib/mscg/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-mscg # print help message make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master @@ -552,7 +552,7 @@ dir, using a command like these, which simply invoke the lib/poems/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-poems # print help message make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") @@ -584,7 +584,7 @@ lib/python/README for more details. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D PYTHON_EXECUTABLE=path # path to Python executable to use @@ -620,7 +620,7 @@ To build with this package, you must download and build the `Voro++ library @@ -673,7 +673,7 @@ installation and the instructions below are followed for the respective build sy **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D ADIOS2_DIR=path # path is where ADIOS 2.x is installed -D PKG_USER-ADIOS=yes @@ -683,14 +683,14 @@ installation and the instructions below are followed for the respective build sy Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there is nothing else to do: -.. parsed-literal:: +.. code-block:: bash make yes-user-adios otherwise, set ADIOS2\_DIR environment variable when turning on the package: -.. parsed-literal:: +.. code-block:: bash ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed @@ -719,7 +719,7 @@ dir, using a command like these, which simply invoke the lib/atc/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-atc # print help message make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") @@ -741,7 +741,7 @@ lib/linalg. In the latter case you also need to build the library in lib/linalg with a command like these: -.. parsed-literal:: +.. code-block:: bash make lib-linalg # print help message make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") @@ -770,7 +770,7 @@ dir, using a command like these, which simply invoke the lib/awpmd/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-awpmd # print help message make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") @@ -792,7 +792,7 @@ provided in lib/linalg. In the latter case you also need to build the library in lib/linalg with a command like these: -.. parsed-literal:: +.. code-block:: bash make lib-linalg # print help message make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") @@ -844,7 +844,7 @@ command like these, which simply invoke the lib/colvars/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-colvars # print help message make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") @@ -921,7 +921,7 @@ your environment. There are then two additional commands that control the manner in which PLUMED is obtained and linked into LAMMPS. -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes -D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime @@ -957,7 +957,7 @@ Download/compilation/configuration of the plumed library can be done from the src folder through the following make args: -.. parsed-literal:: +.. code-block:: bash make lib-plumed # print help message make lib-plumed args="-b" # download and build PLUMED in lib/plumed/plumed2 @@ -973,7 +973,7 @@ mode. After this step is completed, you can install the USER-PLUMED package and compile LAMMPS in the usual manner: -.. parsed-literal:: +.. code-block:: bash make yes-user-plumed make machine @@ -1024,7 +1024,7 @@ dir, using a command like these, which simply invoke the lib/h5md/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-h5md # print help message make lib-h5md args="-m h5cc" # build with h5cc compiler @@ -1055,7 +1055,7 @@ on the :doc:`Speed intel ` doc page. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D INTEL_ARCH=value # value = cpu (default) or knl -D INTEL_LRT_MODE=value # value = threads, none, or c++11 @@ -1082,7 +1082,7 @@ additional information. For CPUs: -.. parsed-literal:: +.. code-block:: make OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) @@ -1092,7 +1092,7 @@ For CPUs: For KNLs: -.. parsed-literal:: +.. code-block:: make OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) @@ -1111,7 +1111,7 @@ USER-MOLFILE package **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed -D PKG_USER-MOLFILE=yes @@ -1235,7 +1235,7 @@ lammps/src dir, using a command like these, which simply invoke the lib/qmmm/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-qmmm # print help message make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") @@ -1274,7 +1274,7 @@ lib/quip/README file for details on how to do this. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) @@ -1310,7 +1310,7 @@ To build with this package, you must download and build the `ScaFaCoS Coulomb so **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_SCAFACOS=value # download ScaFaCoS for build, value = no (default) or yes -D SCAFACOS_LIBRARY=path # ScaFaCos library file (only needed if at custom location) @@ -1355,7 +1355,7 @@ Eigen3 is a template library, so you do not need to build it. **CMake build**\ : -.. parsed-literal:: +.. code-block:: bash -D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes -D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location) @@ -1373,7 +1373,7 @@ the lammps/src dir, using a command like these, which simply invoke the lib/smd/Install.py script with the specified args: -.. parsed-literal:: +.. code-block:: bash make lib-smd # print help message make lib-smd args="-b" # download to lib/smd/eigen3 diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index c7db5dbb52..f88bd8b1b2 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -18,7 +18,7 @@ These commands perform a default LAMMPS build, producing the LAMMPS executable lmp\_serial or lmp\_mpi in lammps/src: -.. parsed-literal:: +.. code-block:: bash cd lammps/src make serial # build a serial LAMMPS executable @@ -76,7 +76,7 @@ compilers, OS configurations, and LAMMPS itself keep changing, their settings may become outdated: -.. parsed-literal:: +.. code-block:: bash make mac # build serial LAMMPS on a Mac make mac_mpi # build parallel LAMMPS on a Mac diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 7f2fe7f8ef..15872aa7ec 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -45,14 +45,14 @@ versus make. **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D PKG_NAME=value # yes or no (default) Examples: -.. parsed-literal:: +.. code-block:: bash -D PKG_MANYBODY=yes -D PKG_USER-INTEL=yes @@ -74,7 +74,7 @@ once with CMake. **Traditional make**\ : -.. parsed-literal:: +.. code-block:: bash cd lammps/src make ps # check which packages are currently installed @@ -85,7 +85,7 @@ once with CMake. Examples: -.. parsed-literal:: +.. code-block:: bash make no-rigid make yes-user-intel @@ -172,7 +172,7 @@ one of them as a starting point and customize it to your needs. **Example:** -.. parsed-literal:: +.. code-block:: bash # build LAMMPS with most commonly used packages, but then remove # those requiring additional library or tools, but still enable diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 273a598b1a..6eb204027a 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -4,16 +4,15 @@ Optional build settings LAMMPS can be built with several optional settings. Each sub-section explain how to do this for building both with CMake and make. -| :ref:`C++11 standard compliance test ` when building all of LAMMPS -| :ref:`FFT library ` for use with the :doc:`kspace_style pppm ` command -| :ref:`Size of LAMMPS data types ` -| :ref:`Read or write compressed files ` -| :ref:`Output of JPG and PNG files ` via the :doc:`dump image ` command -| :ref:`Output of movie files ` via the :doc:`dump_movie ` command -| :ref:`Memory allocation alignment ` -| :ref:`Workaround for long long integers ` -| :ref:`Error handling exceptions ` when using LAMMPS as a library -| +* :ref:`C++11 standard compliance ` when building all of LAMMPS +* :ref:`FFT library ` for use with the :doc:`kspace_style pppm ` command +* :ref:`Size of LAMMPS data types ` +* :ref:`Read or write compressed files ` +* :ref:`Output of JPG and PNG files ` via the :doc:`dump image ` command +* :ref:`Output of movie files ` via the :doc:`dump_movie ` command +* :ref:`Memory allocation alignment ` +* :ref:`Workaround for long long integers ` +* :ref:`Error handling exceptions ` when using LAMMPS as a library ---------- @@ -21,45 +20,16 @@ explain how to do this for building both with CMake and make. .. _cxx11: -C++11 standard compliance test +C++11 standard compliance ------------------------------------------ The LAMMPS developers plan to transition to make the C++11 standard the minimum requirement for compiling LAMMPS. Currently this only applies to some packages like KOKKOS while the rest aims to be compatible with the C++98 standard. Most currently used compilers are compatible with C++11; some need -to set extra flags to switch. To determine the impact of requiring C++11, -we have added a simple compliance test to the source code, that will cause -the compilation to abort, if C++11 compliance is not available or enabled. -To bypass this check, you need to change a setting in the makefile or -when calling CMake. +to set extra flags to enable C++11 compliance. Example for GNU c++: -**CMake variable**\ : - - -.. parsed-literal:: - - -D DISABLE_CXX11_REQUIREMENT=yes - -You can set additional C++ compiler flags (beyond those selected by CMake) -through the CMAKE\_CXX\_FLAGS variable. Example for CentOS 7: - - -.. parsed-literal:: - - -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -DNDEBUG -std=c++11" - -**Makefile.machine setting**\ to bypass the C++11 test and compile in C++98 mode: - - -.. parsed-literal:: - - LMP_INC = -DLAMMPS_CXX98 - -**Makefile.machine setting**\ to enable the C++11 with older (but not too old) GNU c++ (e.g. on CentOS 7): - - -.. parsed-literal:: +.. code-block:: make CCFLAGS = -g -O3 -std=c++11 @@ -80,7 +50,7 @@ LAMMPS can use them if they are available on your system. **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS -D FFT_SINGLE=value # yes or no (default), no = double precision @@ -100,7 +70,7 @@ used. If CMake cannot detect the FFT library, you can set these variables to assist: -.. parsed-literal:: +.. code-block:: bash -D FFTW3_INCLUDE_DIRS=path # path to FFTW3 include files -D FFTW3_LIBRARIES=path # path to FFTW3 libraries @@ -112,7 +82,7 @@ to assist: **Makefile.machine settings**\ : -.. parsed-literal:: +.. code-block:: make FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS # default is KISS if not specified @@ -124,7 +94,7 @@ to assist: # default is FFT\_PACK\_ARRAY if not specified -.. parsed-literal:: +.. code-block:: make FFT_INC = -I/usr/local/include FFT_PATH = -L/usr/local/lib @@ -190,7 +160,7 @@ For FFTW3, do the following, which should produce the additional library libfftw3f.a or libfftw3f.so. -.. parsed-literal:: +.. code-block:: bash make clean ./configure --enable-single; make; make install @@ -218,14 +188,14 @@ adequate. **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall **Makefile.machine setting**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL @@ -296,7 +266,7 @@ following settings: **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D WITH_JPEG=value # yes or no # default = yes if CMake finds JPEG files, else no @@ -310,7 +280,7 @@ the graphics header, library, executable files, you can set these variables: -.. parsed-literal:: +.. code-block:: bash -D JPEG_INCLUDE_DIR=path # path to jpeglib.h header file -D JPEG_LIBRARIES=path # path to libjpeg.a (.so) file @@ -323,7 +293,7 @@ variables: **Makefile.machine settings**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_JPEG LMP_INC = -DLAMMPS_PNG @@ -367,7 +337,7 @@ gzip compression by several LAMMPS commands, including **CMake variables**\ : -.. parsed-literal:: +.. code-block:: bash -D WITH_GZIP=value # yes or no # default is yes if CMake can find gzip, else no @@ -376,7 +346,7 @@ gzip compression by several LAMMPS commands, including **Makefile.machine setting**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_GZIP @@ -416,7 +386,7 @@ aligned on 64-byte boundaries. **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D LAMMPS_MEMALIGN=value # 0, 8, 16, 32, 64 (default) @@ -428,7 +398,7 @@ and this setting ignored. **Makefile.machine setting**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_MEMALIGN=value # 8, 16, 32, 64 @@ -455,14 +425,14 @@ those systems: **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D LAMMPS_LONGLONG_TO_LONG=value # yes or no (default) **Makefile.machine setting**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_LONGLONG_TO_LONG @@ -483,13 +453,13 @@ e.g. to Python. **CMake variable**\ : -.. parsed-literal:: +.. code-block:: bash -D LAMMPS_EXCEPTIONS=value # yes or no (default) **Makefile.machine setting**\ : -.. parsed-literal:: +.. code-block:: make LMP_INC = -DLAMMPS_EXCEPTIONS From a5ab3b13c56fb26db16942302532e9b03781d59f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Feb 2020 16:15:35 -0500 Subject: [PATCH 071/187] cleaner typesetting --- doc/src/Build_settings.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 6eb204027a..2035f50cb9 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -269,11 +269,11 @@ following settings: .. code-block:: bash -D WITH_JPEG=value # yes or no - # default = yes if CMake finds JPEG files, else no + # default = yes if CMake finds JPEG files, else no -D WITH_PNG=value # yes or no - # default = yes if CMake finds PNG and ZLIB files, else no + # default = yes if CMake finds PNG and ZLIB files, else no -D WITH_FFMPEG=value # yes or no - # default = yes if CMake can find ffmpeg, else no + # default = yes if CMake can find ffmpeg, else no Usually these settings are all that is needed. If CMake cannot find the graphics header, library, executable files, you can set these From dcd9b7c891d0d90b8431221dfcb6baa1da7c3f96 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 02:12:32 -0500 Subject: [PATCH 072/187] replace two tables with code-block sections --- doc/src/Build_package.rst | 57 +++++++++++++++------------------------ 1 file changed, 21 insertions(+), 36 deletions(-) diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 15872aa7ec..783ae4c28c 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -146,21 +146,15 @@ system. Using these files you can enable/disable portions of the available packages in LAMMPS. If you need a custom preset you can take one of them as a starting point and customize it to your needs. -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/all\_on.cmake [OPTIONS] ../cmake | enable all packages | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/all\_off.cmake [OPTIONS] ../cmake | disable all packages | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake | enable just a few core packages | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake | enable most common packages | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake | disable packages that do require extra libraries or tools | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake | change settings to use the Clang compilers by default | -+-------------------------------------------------------------+-----------------------------------------------------------+ -| cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake | enable all packages compatible with MinGW compilers | -+-------------------------------------------------------------+-----------------------------------------------------------+ +.. code-block:: bash + + cmake -C ../cmake/presets/all\_on.cmake [OPTIONS] ../cmake # enable all packages + cmake -C ../cmake/presets/all\_off.cmake [OPTIONS] ../cmake # disable all packages + cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake # enable just a few core packages + cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake # enable most common packages + cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools + cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default + cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake # enable all packages compatible with MinGW compilers .. note:: @@ -200,27 +194,18 @@ Just type "make" in lammps/src to see a one-line summary. These commands install/un-install sets of packages: -+-----------------------------------+-----------------------------------------------------+ -| make yes-all | install all packages | -+-----------------------------------+-----------------------------------------------------+ -| make no-all | un-install all packages | -+-----------------------------------+-----------------------------------------------------+ -| make yes-standard or make yes-std | install standard packages | -+-----------------------------------+-----------------------------------------------------+ -| make no-standard or make no-std | un-install standard packages | -+-----------------------------------+-----------------------------------------------------+ -| make yes-user | install user packages | -+-----------------------------------+-----------------------------------------------------+ -| make no-user | un-install user packages | -+-----------------------------------+-----------------------------------------------------+ -| make yes-lib | install packages that require extra libraries | -+-----------------------------------+-----------------------------------------------------+ -| make no-lib | un-install packages that require extra libraries | -+-----------------------------------+-----------------------------------------------------+ -| make yes-ext | install packages that require external libraries | -+-----------------------------------+-----------------------------------------------------+ -| make no-ext | un-install packages that require external libraries | -+-----------------------------------+-----------------------------------------------------+ +.. code-block:: bash + + make yes-all # install all packages + make no-all # uninstall all packages + make yes-standard or make yes-std # install standard packages + make no-standard or make no-std # uninstall standard packages + make yes-user # install user packages + make no-user # uninstall user packages + make yes-lib # install packages that require extra libraries + make no-lib # uninstall packages that require extra libraries + make yes-ext # install packages that require external libraries + make no-ext # uninstall packages that require external libraries which install/un-install various sets of packages. Typing "make package" will list all the these commands. From 5a8eaed13b997a8fe35135a5cf8691238e989dfe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 14:39:53 +0100 Subject: [PATCH 073/187] Update handling of USER-QMMM package in CMake scripts. minor cosmetic changes --- cmake/CMakeLists.txt | 21 +++++++++---------- cmake/Modules/FindQE.cmake | 29 -------------------------- cmake/Modules/Packages/USER-QMMM.cmake | 14 ++++++++----- 3 files changed, 19 insertions(+), 45 deletions(-) delete mode 100644 cmake/Modules/FindQE.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 92d18f2702..13e1d1539f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -36,7 +36,6 @@ get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) - #release comes with -O3 by default set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) @@ -420,7 +419,7 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM) +foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD) if(PKG_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}") string(TOLOWER "${PKG_LIB}" PKG_LIB) @@ -682,7 +681,7 @@ endforeach() get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS) include(FeatureSummary) -feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND) +feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND) message(STATUS "<<< Build configuration >>> Build type ${CMAKE_BUILD_TYPE} Install path ${CMAKE_INSTALL_PREFIX} @@ -702,7 +701,7 @@ if (${_index} GREATER -1) endif() list (FIND LANGUAGES "C" _index) if (${_index} GREATER -1) - message(STATUS "C Compiler ${CMAKE_C_COMPILER} + message(STATUS "C compiler ${CMAKE_C_COMPILER} Type ${CMAKE_C_COMPILER_ID} Version ${CMAKE_C_COMPILER_VERSION} C Flags ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}") @@ -712,22 +711,22 @@ if(CMAKE_EXE_LINKER_FLAGS) Executable ${CMAKE_EXE_LINKER_FLAGS}") endif() if(BUILD_SHARED_LIBS) - message(STATUS "Shared libraries ${CMAKE_SHARED_LINKER_FLAGS}") + message(STATUS "Shared library flags: ${CMAKE_SHARED_LINKER_FLAGS}") else() - message(STATUS "Static libraries ${CMAKE_STATIC_LINKER_FLAGS}") + message(STATUS "Static library flags: ${CMAKE_STATIC_LINKER_FLAGS}") endif() message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}") if(BUILD_MPI) - message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}") + message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}") endif() if(PKG_GPU) - message(STATUS "GPU Api: ${GPU_API}") + message(STATUS "GPU API: ${GPU_API}") if(GPU_API STREQUAL "CUDA") - message(STATUS "GPU Arch: ${GPU_ARCH}") + message(STATUS "GPU architecture: ${GPU_ARCH}") elseif(GPU_API STREQUAL "OPENCL") - message(STATUS "OCL Tune: ${OCL_TUNE}") + message(STATUS "OpenCL parameter tuning: ${OCL_TUNE}") endif() - message(STATUS "GPU Precision: ${GPU_PREC}") + message(STATUS "GPU precision: ${GPU_PREC}") endif() if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake deleted file mode 100644 index 4484bd4db2..0000000000 --- a/cmake/Modules/FindQE.cmake +++ /dev/null @@ -1,29 +0,0 @@ -# - Find quantum-espresso -# Find the native QE headers and libraries. -# -# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc. -# QE_LIBRARIES - List of libraries when using quantum-espresso. -# QE_FOUND - True if quantum-espresso found. -# - -find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) - -find_library(QECOUPLE_LIBRARY NAMES qecouple) -find_library(PW_LIBRARY NAMES pw) -find_library(QEMOD_LIBRARY NAMES qemod) -find_library(QEFFT_LIBRARY NAMES qefft) -find_library(QELA_LIBRARY NAMES qela) -find_library(CLIB_LIBRARY NAMES clib) -find_library(IOTK_LIBRARY NAMES iotk) - - -set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY}) -set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) - -include(FindPackageHandleStandardArgs) -# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE -# if all listed variables are TRUE - -find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR) - -mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY) diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake index e0ae1a46dc..544455868e 100644 --- a/cmake/Modules/Packages/USER-QMMM.cmake +++ b/cmake/Modules/Packages/USER-QMMM.cmake @@ -1,9 +1,13 @@ if(PKG_USER-QMMM) - enable_language(Fortran) enable_language(C) - message(WARNING "Building QMMM with CMake is still experimental") - find_package(QE REQUIRED) - include_directories(${QE_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES}) + if(NOT BUILD_LIB) + message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes") + endif() + if(NOT BUILD_SHARED_LIBS) + message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM") + endif() + add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c) + list(APPEND LAMMPS_LINK_LIBS qmmm) + target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm) endif() From febb381880a212ae222a2a796075eddc62279159 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 14:49:39 +0100 Subject: [PATCH 074/187] updates and corrections to building LAMMPS as a library and using the USER-QMMM package --- doc/src/Build_extras.rst | 56 ++++++--- doc/src/Build_link.rst | 123 ++++++++++++++++---- doc/src/Packages_details.rst | 30 +++-- doc/utils/sphinx-config/false_positives.txt | 4 + 4 files changed, 158 insertions(+), 55 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 9b3f3adb56..1448c06ecd 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1191,9 +1191,9 @@ See src/MAKE/OPTIONS/Makefile.omp for an example. .. parsed-literal:: - CCFLAGS: -fopenmp # for GNU Compilers + CCFLAGS: -fopenmp # for GNU and CLang Compilers CCFLAGS: -qopenmp -restrict # for Intel compilers on Linux - LINKFLAGS: -fopenmp # for GNU Compilers + LINKFLAGS: -fopenmp # for GNU and CLang Compilers LINKFLAGS: -qopenmp # for Intel compilers on Linux For other platforms and compilers, please consult the documentation @@ -1209,22 +1209,40 @@ how to address compatibility :ref:`issues with the 'default(none)' directive ` for +background information. This requires compatible Quantum Espresso +and LAMMPS versions. The current interface and makefiles have last +been verified to work in February 2020 with Quantum Espresso versions +6.3 to 6.5. **CMake build**\ : -The CMake build system currently does not support building the full -QM/MM-capable hybrid executable of LAMMPS and QE called pwqmmm.x. -You must use the traditional make build for this package. +When using CMake, building a LAMMPS library is required and it is +recommended to build a shared library, since any libraries built from +the sources in the *lib* folder (including the essential libqmmm.a) +are not included in the static LAMMPS library and (currently) not +installed, while their code is included in the shared LAMMPS library. +Thus a typical command line to configure building LAMMPS for USER-QMMM +would be: + +.. code-block:: bash + + cmake -C ../cmake/presets/minimal.cmake -D PKG_USER-QMMM=yes \ + -D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes ../cmake + +After completing the LAMMPS build and also configuring and compiling +Quantum ESPRESSO with external library support (via "make couple"), +go back to the lib/qmmm folder and follow the instructions on the +README file to build the combined LAMMPS/QE QM/MM executable +(pwqmmm.x) in the lib/qmmm folder. You need to make certain, that + **Traditional make**\ : @@ -1252,10 +1270,10 @@ a corresponding Makefile.lammps.machine file. You can then install QMMM package and build LAMMPS in the usual manner. After completing the LAMMPS build and compiling Quantum -ESPRESSO with external library support, go back to the lib/qmmm folder -and follow the instructions on the README file to build the combined -LAMMPS/QE QM/MM executable (pwqmmm.x) in the lib/qmmm folder. - +ESPRESSO with external library support (via "make couple"), go back to +the lib/qmmm folder and follow the instructions in the README file to +build the combined LAMMPS/QE QM/MM executable (pwqmmm.x) in the +lib/qmmm folder. ---------- diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index d037292381..d1234f4261 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -3,8 +3,9 @@ Link LAMMPS as a library to another code LAMMPS can be used as a library by another application, including Python scripts. The files src/library.cpp and library.h define the -C-style API for using LAMMPS as a library. See the :doc:`Howto library ` doc page for a description of the -interface and how to extend it for your needs. +C-style API for using LAMMPS as a library. See the :doc:`Howto +library ` doc page for a description of the interface +and how to extend it for your needs. The :doc:`Build basics ` doc page explains how to build LAMMPS as either a shared or static library. This results in one of @@ -15,6 +16,18 @@ these 2 files: liblammps.so # shared library liblammps.a # static library +.. note:: + + Care should be taken to use the same MPI library for the calling + code and the LAMMPS library. The library.h file includes mpi.h and + uses definitions from it so those need to be available and + consistent. When LAMMPS is compiled with the MPI STUBS library, + then its mpi.h file needs to be included. While it is technically + possible to use a full MPI library in the calling code and link to + a serial LAMMPS library compiled with MPI STUBS, it is recommended + to use the *same* MPI library for both, and then use MPI\_Comm\_split() + in the calling code to pass a suitable communicator with a subset + of MPI ranks to the function creating the LAMMPS instance. ---------- @@ -22,8 +35,31 @@ these 2 files: **Link with LAMMPS as a static library**\ : The calling application can link to LAMMPS as a static library with -a compilation and link command like this (assuming a code written in -C in the file *caller.c*): +compilation and link commands as in the examples shown below. These +are examples for a code written in C in the file *caller.c*. +The benefit of linking to a static library is, that the resulting +executable is independent of that library since all required +executable code from the library is copied into the calling executable. + +*CMake build*\ : + +This assumes that LAMMPS has been configured with "-D BUILD_LIB=yes" +and installed with "make install" and the PKG\_CONFIG\_PATH environment +variable updated to include the *liblammps.pc* file installed into the +configured destination folder, if needed. The commands to compile and +link the coupled executable are then: + +.. code-block:: bash + + mpicc -c -O $(pkgconf liblammps --cflags) caller.c + mpicxx -o caller caller.o -$(pkgconf --libs) + + +*Traditional make*\ : + +This assumes that LAMMPS has been compiled in the folder +"${HOME}/lammps/src" with "make mode=lib mpi". The commands to compile +and link the coupled executable are then: .. code-block:: bash @@ -36,24 +72,40 @@ interface. The *-L* argument is the path to where the *liblammps.a* file is located. The *-llammps* argument is shorthand for telling the compiler to link the file *liblammps.a*\ . -The benefit of linking ot a static library is, that the resulting -executable is independent of that library since all used executable -code is copied into the calling executable. However, it is only as -simple as shown for the case of a plain LAMMPS library without any -optional packages and libraries. Otherwise, you need to include all -flags, libraries, and paths that are required to link the LAMMPS -executable. Assuming you have compiled LAMMPS using the conventional -build system with "make serial" and also have the POEMS package -installed, the command changes to: +However, it is only as simple as shown above for the case of a plain +LAMMPS library without any optional packages that depend on libraries +(bundled or external). Otherwise, you need to include all flags, +libraries, and paths for the coupled executable, that are also +required to link the LAMMPS executable. + +*CMake build*\ : + +When using CMake, additional libraries with sources in the lib folder +are built, but not included in liblammps.a and (currently) not +installed with "make install" and not included in the *pkgconfig* +configuration file. They can be found in the top level build folder, +but you have to determine the necessary link flags manually. It is +therefore recommended to either use the traditional make procedure to +build and link with a static library or build and link with a shared +library instead. + +*Traditional make*\ : + +After you have compiled a static LAMMPS library using the conventional +build system for example with "make mode=lib serial". And you also +have installed the POEMS package after building its bundled library in +lib/poems. Then the commands to build and link the coupled executable +change to: .. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c - mpicxx -o caller caller.o -L${HOME}/lammps/src/../lib/poems \ + g++ -o caller caller.o -L${HOME}/lammps/src/../lib/poems \ -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps -lpoems -lmpi_stubs -You can display the currently applied settings for the "serial" machine -target by using the command: +Note, that you need to link with "g++" instead of "gcc", since LAMMPS +is C++ code. You can display the currently applied settings for building +LAMMPS for the "serial" machine target by using the command: .. code-block:: bash @@ -74,23 +126,46 @@ Which should output something like: # Libraries: LDLIBS=-L${HOME}/lammps/lib/poems -L${HOME}/lammps/src/STUBS -lpoems -lmpi_stubs +From this you can gather the necessary paths and flags. With +makefiles for other *machine* configurations you need to do the +equivalent and replace "serial" with the corresponding *machine* name +of the makefile. + ---------- **Link with LAMMPS as a shared library**\ : -When linking to a shared library, the situation becomes much simpler, -as all dependent libraries and objects are included in the shared -library, which is - technically speaking - very similar to a regular -LAMMPS executable that is missing the `main()` function. Thus those -libraries need not to be specified when linking the calling -executable. So the example case from above of the serial version -library with the POEMS package installed becomes: +When linking to LAMMPS built as a shared library, the situation +becomes much simpler, as all dependent libraries and objects are +included in the shared library, which is - technically speaking - +effectively a regular LAMMPS executable that is missing the `main()` +function. Thus those libraries need not to be specified when linking +the calling executable. Only the *-I* flags are needed. So the +example case from above of the serial version static LAMMPS library +with the POEMS package installed becomes: + +*CMake build*\ : + +The commands with a shared LAMMPS library compiled with the CMake +build process are the same as for the static library. + +.. code-block:: bash + + mpicc -c -O $(pkgconf liblammps --cflags) caller.c + mpicxx -o caller caller.o -$(pkgconf --libs) + +*Traditional make*\ : + +The commands with a shared LAMMPS library compiled with the +traditional make build using "make mode=shlib serial" becomes: .. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c - mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps + g++ -o caller caller.o -L${HOME}/lammps/src -llammps +*Locating liblammps.so at runtime*\ : + However, now the `liblammps.so` file is required at runtime and needs to be in a folder, where the shared linker program of the operating system can find it. This would be either a folder like "/usr/local/lib64" diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index bfadf87251..37d9fe2ba3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2018,27 +2018,33 @@ USER-QMMM package **Contents:** -A :doc:`fix qmmm ` command which allows LAMMPS to be used in a -QM/MM simulation, currently only in combination with the `Quantum ESPRESSO `_ package. +A :doc:`fix qmmm ` command which allows LAMMPS to be used as +the MM code in a QM/MM simulation. This is currently only available +in combination with the `Quantum ESPRESSO `_ package. .. _espresso: http://www.quantum-espresso.org +To use this package you must have Quantum ESPRESSO (QE) available on +your system and include its coupling library in the compilation and +then compile LAMMPS as a library. For QM/MM calculations you then +build a custom binary with MPI support, that sets up 3 partitions with +MPI sub-communicators (for inter- and intra-partition communication) +and then calls the corresponding library interfaces on each partition +(2x LAMMPS and 1x QE). +The current implementation supports an ONIOM style mechanical coupling +and a multi-pole based electrostatic coupling to the Quantum ESPRESSO +plane wave DFT package. The QM/MM interface has been written in a +manner that coupling to other QM codes should be possible without +changes to LAMMPS itself. -To use this package you must have Quantum ESPRESSO available on your -system. +**Authors:** Axel Kohlmeyer (Temple U). Mariella Ippolito and Carlo Cavazzoni (CINECA, Italy) -The current implementation only supports an ONIOM style mechanical -coupling to the Quantum ESPRESSO plane wave DFT package. -Electrostatic coupling is in preparation and the interface has been -written in a manner that coupling to other QM codes should be possible -without changes to LAMMPS itself. - -**Author:** Axel Kohlmeyer (Temple U). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` +on the :doc:`Build extras ` doc page. **Supporting info:** diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 668db0f64a..6761730ce5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -315,6 +315,7 @@ Caswell Cates cauchy cauchystat +Cavazzoni Cavium Cawkwell cbecker @@ -1238,6 +1239,7 @@ iostreams iparam ipi ipp +Ippolito IPv IPython Isele @@ -1617,6 +1619,7 @@ manybody MANYBODY Maras Marchetti +Mariella Marrink Marroquin Marsaglia @@ -2611,6 +2614,7 @@ Shenderova Shi Shiga Shinoda +shlib shockvel si SiC From 0db0d5408aa2aff2e7f0764c1586006169d0bbff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 16:59:06 +0100 Subject: [PATCH 075/187] update instructions for in qmmm README to cover both build systems and include more details --- lib/qmmm/Makefile.gfortran-cmake | 82 +++++++++++++++++ lib/qmmm/README | 148 +++++++++++++++++++++++++------ 2 files changed, 205 insertions(+), 25 deletions(-) create mode 100644 lib/qmmm/Makefile.gfortran-cmake diff --git a/lib/qmmm/Makefile.gfortran-cmake b/lib/qmmm/Makefile.gfortran-cmake new file mode 100644 index 0000000000..7a467a5e1c --- /dev/null +++ b/lib/qmmm/Makefile.gfortran-cmake @@ -0,0 +1,82 @@ +# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics +# adapted for the case of compiling LAMMPS with CMake. This assumes that +# LAMMPS was configured to build a shared library and installed with "make install" +# as it used the PKG config configuration file. You may need to extend +# the PKG_CONFIG_PATH environment variable to have pkgconf find the liblammps.pc file. +# This is set up for using GNU Fortran and OpenMPI to compile both LAMMPS and QE + +# this file will be copied to Makefile.lammps +EXTRAMAKE = Makefile.lammps.empty + +# top level directory of Quantum ESPRESSO 6.3 or later (tested up to QE 6.5) +QETOPDIR=$(HOME)/compile/espresso + +# import compiler settings from Quantum ESPRESSO +sinclude $(QETOPDIR)/make.inc + +# FLAGS for compiling and linking the pwqmmm.x executable +MPICXX=mpicxx +MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ + -I../../src -I$(QETOPDIR)/COUPLE/include + +# location of required libraries +# part 1: hi-level libraries for building pw.x +PWOBJS = \ +$(QETOPDIR)/COUPLE/src/libqecouple.a \ +$(QETOPDIR)/PW/src/libpw.a \ +$(QETOPDIR)/Modules/libqemod.a +# part 2: lo-level libraries for all of Q-E +LIBOBJS = \ +$(QETOPDIR)/FFTXlib/libqefft.a \ +$(QETOPDIR)/dft-d3/libdftd3qe.a \ +$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \ +$(QETOPDIR)/KS_Solvers/CG/libcg.a \ +$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \ +$(QETOPDIR)/UtilXlib/libutil.a \ +$(QETOPDIR)/LAXlib/libqela.a \ +$(QETOPDIR)/clib/clib.a \ +$(QETOPDIR)/iotk/src/libiotk.a + +# add support for fortran runtimes for compiler and MPI library +# those are automatically included when linking QE executables, +# since they use mpifort/mpif90 to link, but we are using the +# C++ MPI compiler wrapper instead, so those need to be added +# as a dependency for QE objects and libraries +QELIBS += -lgfortran -lmpi_mpifh + +# part 3: add-on libraries and main library for LAMMPS +sinclude ../../src/Makefile.package +LAMMPSFLAGS = $(shell pkgconf liblammps --cflags) +LAMMPSLIB = $(shell pkgconf liblammps --libs) + +# part 4: local QM/MM library and progams +SRC=pwqmmm.c libqmmm.c +OBJ=$(SRC:%.c=%.o) + + +default: libqmmm.a + +all : tldeps libqmmm.a pwqmmm.x + +pwqmmm.x : pwqmmm.o $(PWOBJS) $(LIBOBJS) + $(MPICXX) $(LDFLAGS) -o $@ $^ $(LAMMPSLIB) $(QELIBS) $(LIBS) + +libqmmm.a: libqmmm.o + $(AR) $(ARFLAGS) $@ $^ + @cp $(EXTRAMAKE) Makefile.lammps + +%.o: %.c + $(MPICXX) -c $(LAMMPSFLAGS) $(MPICXXFLAGS) $< -o $@ + +tldeps: + ( cd $(QETOPDIR) ; $(MAKE) $(MFLAGS) couple || exit 1) + $(MAKE) -C ../../src $(MFLAGS) $(LAMMPSCFG) + $(MAKE) -C ../../src $(MFLAGS) mode=lib $(LAMMPSCFG) + +clean : + -rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L + +# explicit dependencies + +pwqmmm.o: pwqmmm.c libqmmm.h +libqmmm.o: libqmmm.c libqmmm.h diff --git a/lib/qmmm/README b/lib/qmmm/README index 9046cf59de..13d17c055e 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -1,4 +1,5 @@ QM/MM support library +===================== Axel Kohlmeyer, akohlmey@gmail.com Temple University, Philadelphia and ICTP, Trieste @@ -13,25 +14,26 @@ performing QM/MM molecular dynamics simulations. More information on Quantum ESPRESSO can be found at: http://www.quantum-espresso.org The interface code itself is designed so it can also be combined with -other QM codes, however only support for Quantum ESPRESSO is currently -the only option. Adding support for a different QM code will require -to write a new version of the top-level wrapper code, pwqmmm.c, and -also an interface layer into the QM code similar to the one in QE. +other QM codes, however coupling to Quantum ESPRESSO is currently the +only available option. Adding support for a different QM code will +require to write a new version of the top-level wrapper code, pwqmmm.c, +and also an interface layer into the QM code similar to the one in QE. -You can type "make lib-qmmm" from the src directory to see help on how -to build this library (steps 1 and 2 below) via make commands, or you -can do the same thing by typing "python Install.py" from within this -directory, or you can do it manually by following the instructions -below. +LAMMPS has support for two build systems, the traditional make based +one and a newer one based on CMake. You have to build LAMMPS as a +library with the USER-QMMM package included and for that you need to +also build the libqmmm.a library in this folder. -However you perform steps 1 and 2, you will need to perform steps 3 -and 4 manually, as outlined below. +Below you will find some description of the steps needed in either case. +However you build LAMMPS and the liblammps and libqmmm libraries, you +will need to perform the remaining steps manually, as outlined below. ------------------------------------------------- -WARNING: This is experimental code under developement and is provided -at this early stage to encourage others to write interfaces to other -QM codes. Please test *very* carefully before using this software for +WARNING: This is code depending on two software packages that are +independently maitained and are under continuous active developement. +It is thus much easier to break the QM/MM interface without noticing. +Thus please test *very* carefully before using this software for production calculations. At this point, both mechanical and multipole based electrostatic @@ -40,17 +42,92 @@ molecules as included in the two example folders. ------------------------------------------------- -Building the QM/MM executable has to be done in multiple stages. +Building the QM/MM executable has to be done in multiple stages + +Building with CMake for LAMMPS +============================== + +Step 1) + +Go to the top-level folder of the LAMMPS source code and create +a custom build folder (e.g. build-qmmm) and create a suitable +build configuration with CMake: + + mkdir build-qmmm + cd build-qmmm + cmake -C ../cmake/presets/minimal.cmake -D PKG_USER-QMMM=yes \ + -D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes ../cmake + make + make install + +This will build a LAMMPS executable "lmp" and a shared library +"liblammps.so" and install them and additional configuration and +supporting files into the ${HOME}/.local directory tree (unless +you set -D CMAKE_INSTALL_PREFIX to a different location). If the +installation is not into a system folder, you need to update +the LD_LIBRARY_PATH and PKG_CONFIG_PATH environment variables. + + LD_LIBRARY_PATH=${LD_LIBRARY_PATH-/usr/lib64}:${HOME}/.local/lib64 + PKG_CONFIG_PATH=${PKG_CONFIG_PATH-/usr/lib64/pkgconfig}:${HOME}/.local/lib64/pkgconfig + export LD_LIBRARY_PATH PKG_CONFIG_PATH + +The standalone LAMMPS executable is not capable of doing QM/MM +calculations itself, but it will be needed to run all MM calculations +for equilibration and testing and also to confirm that the classical +part of the code is set up correctly. + +Step 2) + +Build a standalone pw.x executable from source code in the Quantum +ESPRESSO directory and also make the "couple" target. This is typically +done with: + + ./configure + make pw couple + +You may need to review and edit the make.inc file created by configure. +Make certain, that both LAMMPS and QE use the same MPI library and +compatible compilers. In the examples here we assume GNU compilers +(gfortran, gcc, g++) and OpenMPI. + +Building the standalone pw.x binary is needed to confirm that +corresponding QM input is working correctly and to run test calculations +on the QM atoms only. + +Step 3) + +Go back to this folder (lib/qmmm) and now review the file +Makefile.gfortran-cmake and make adjustments to the makefile variables +according to the comments in the file. You probably need to adjust +the QETOPDIR variable to point to the location of your QE +compilation/installation. +Please also check that the command "pkgconf liblammps --libs" works. +Then you should be able to compile the QM/MM executable with: + + make -f Makefile.gfortran-cmake pwqmmm.x + +If this is successful, you should be able to run a QM/MM calculation +and can try the examples in the example-mc and example-ec folders: + + mpirun -np 4 ../pwqmmm.x qmmm.inp 2 + + +Building with traditional make for LAMMPS +========================================= + Step 1) -Build the qmmm coupling library in this directory using one of the -provided Makefile. files or create your own, specific to -your compiler and system. For example with: -make -f Makefile.gfortran +Go to src folder under the top-level folder of the LAMMPS source code +and build the qmmm coupling library in this directory using one of +the provided Makefile. files. E.g. for use with GNU fortran: + make lib-qmmm args="-m gfortran" + +This file is specific to your compiler and system. You may need to +create a specific one for your choice of compilers, MPI, and OS. When you are done building this library, two new files should -exist in this directory: +exist in this directory (lib/qmmm): libqmmm.a the library LAMMPS will link against Makefile.lammps settings the LAMMPS Makefile will import @@ -60,21 +137,42 @@ Makefile.lammps.empty file. Currently no additional dependencies for this library exist. Step 2) + Build a standalone LAMMPS executable as described in the LAMMPS documentation and include the USER-QMMM package. This executable is not functional for QM/MM, but it will usually be needed to run all MM calculations for equilibration and testing and also to confirm that the classical part of the code is set up correctly. +Also build a the LAMMPS library. This can be a static library +or a shared library. For example for a static library with the +minimum set of packages required for the examples here: + + make yes-molecule yes-kspace yes-rigid yes-user-qmmm + make mpi + make mode=lib mpi Step 3) -Build a standalone pw.x executable in the Quantum ESPRESSO directory -and also make the "couple" target. Building the standalone pw.x -binary is also needed to confirm that corresponding QM input is -working correctly and to run test calculations on QM atoms only. + +Build a standalone pw.x executable from source code in the Quantum +ESPRESSO directory and also make the "couple" target. This is typically +done with: + + ./configure + make pw couple + +You may need to review and edit the make.inc file created by configure. +Make certain, that both LAMMPS and QE use the same MPI library and +compatible compilers. In the examples here we assume GNU compilers +(gfortran, gcc, g++) and OpenMPI. + +Building the standalone pw.x binary is needed to confirm that +corresponding QM input is working correctly and to run test calculations +on the QM atoms only. Step 4) + To compile and link the final QM/MM executable, which combines the -compiled sources from both packages, you have to return to the lib/qmmm +compiled code from both packages, you have to return to the lib/qmmm directory and now edit the Makefile. for the Makefile configuration used to compile LAMMPS and also update the directory and library settings for the Quantum ESPRESSO installation. From 1c8b7022a3651a056391a19b595416a97ddcf8be Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 17:33:57 +0100 Subject: [PATCH 076/187] update documentation for the conventional build --- doc/src/Build_make.rst | 40 ++++++++++++++------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 28 insertions(+), 13 deletions(-) diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index f88bd8b1b2..a6caa7cd58 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -7,15 +7,27 @@ src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory (see below). It can include various options for customizing your LAMMPS build with a number of global compilation options and features. -To include LAMMPS packages (i.e. optional commands and styles) you -must install them first, as discussed on the :doc:`Build package ` doc page. If the packages require -provided or external libraries, you must build those libraries before -building LAMMPS. Building :doc:`LAMMPS with CMake ` can -automate all of this for many types of machines, especially -workstations, desktops and laptops, so we suggest you try it first. +Those makefiles are written for and tested with GNU make and may not +be compatible with other make programs. In most cases, if the "make" +program is not GNU make, then it will be installed as "gmake". If +GNU make or a compatible make is not available, you may have to first +install it. These makefiles and the scripts they are calling expect +a few additional tools to be available and functioning. -These commands perform a default LAMMPS build, producing the LAMMPS -executable lmp\_serial or lmp\_mpi in lammps/src: + * a Bourne shell compatible "Unix" shell program (often this is bash) + * a few shell utilities: ls, mv, ln, rm, grep, sed, tr, cat, touch, diff, dirname + * python (optional, required for "make lib-XXX" in the src folder) + +To include LAMMPS packages (i.e. optional commands and styles) you +must enable them first, as discussed on the :doc:`Build package +` doc page. If a packages requires (provided or +external) libraries, you must build those libraries before building +LAMMPS. Building :doc:`LAMMPS with CMake ` can automate +much of this for many types of machines, especially workstations, +desktops and laptops, so we suggest you try it first. + +The commands below perform a default LAMMPS build, producing the LAMMPS +executable lmp\_serial and lmp\_mpi in lammps/src: .. code-block:: bash @@ -42,14 +54,16 @@ re-compiled. .. note:: - When you build LAMMPS for the first time, a long list of \*.d - files will be printed out rapidly. This is not an error; it is the - Makefile doing its normal creation of dependencies. - + Before the actual compilation starts, LAMMPS will perform several + steps to collect information from the configuration and setup that + is then embedded into the executable. When you build LAMMPS for + the first time, it will also compile a tool to quickly assemble + a list of dependencies, that are required for the make program to + correctly detect which parts need to be recompiled after changes + were made to the sources. ---------- - The lammps/src/MAKE tree contains all the Makefile.machine files included in the LAMMPS distribution. Typing "make machine" uses Makefile.machine. Thus the "make serial" or "make mpi" lines above diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6761730ce5..e8c7223f70 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -613,6 +613,7 @@ dimgray dipolar dir Direc +dirname dirs discoverable discretization From c6b5606c24b3c44800cf94fcec7fd254d5f306db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 18:20:00 +0100 Subject: [PATCH 077/187] more cosmetic changes and replacing "dirs" with "directories" --- doc/src/Build_make.rst | 32 ++++++++++++--------- doc/src/Examples.rst | 11 +++---- doc/src/Speed_bench.rst | 4 +-- doc/src/Speed_packages.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 - 5 files changed, 27 insertions(+), 23 deletions(-) diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index a6caa7cd58..ebd1790e11 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -9,10 +9,12 @@ build with a number of global compilation options and features. Those makefiles are written for and tested with GNU make and may not be compatible with other make programs. In most cases, if the "make" -program is not GNU make, then it will be installed as "gmake". If -GNU make or a compatible make is not available, you may have to first -install it. These makefiles and the scripts they are calling expect -a few additional tools to be available and functioning. +program is not GNU make, then there will be a GNU make program +available under the name "gmake". If GNU make or a compatible make is +not available, you may have to first install it or switch to building +with :doc:`CMake `. The makefiles of the traditional +make based build process and the scripts they are calling expect a few +additional tools to be available and functioning. * a Bourne shell compatible "Unix" shell program (often this is bash) * a few shell utilities: ls, mv, ln, rm, grep, sed, tr, cat, touch, diff, dirname @@ -21,15 +23,16 @@ a few additional tools to be available and functioning. To include LAMMPS packages (i.e. optional commands and styles) you must enable them first, as discussed on the :doc:`Build package ` doc page. If a packages requires (provided or -external) libraries, you must build those libraries before building -LAMMPS. Building :doc:`LAMMPS with CMake ` can automate -much of this for many types of machines, especially workstations, -desktops and laptops, so we suggest you try it first. +external) libraries, you must configure and build those libraries +**before** building LAMMPS itself and especially **before** enabling +such a package with "make yes-". Building :doc:`LAMMPS +with CMake ` can automate much of this for many types of +machines, especially workstations, desktops, and laptops, so we suggest +you try it first when building LAMMPS in those cases. The commands below perform a default LAMMPS build, producing the LAMMPS executable lmp\_serial and lmp\_mpi in lammps/src: - .. code-block:: bash cd lammps/src @@ -64,10 +67,11 @@ re-compiled. ---------- -The lammps/src/MAKE tree contains all the Makefile.machine files -included in the LAMMPS distribution. Typing "make machine" uses -Makefile.machine. Thus the "make serial" or "make mpi" lines above -use Makefile.serial and Makefile.mpi. Others are in these dirs: +The lammps/src/MAKE tree contains the Makefile.machine files included +in the LAMMPS distribution. Typing "make machine" uses +*Makefile.machine*\ . Thus the "make serial" or "make mpi" lines above +use Makefile.serial and Makefile.mpi, respectively. Other makefiles +are in these directories: .. parsed-literal:: @@ -78,7 +82,7 @@ use Makefile.serial and Makefile.mpi. Others are in these dirs: Typing "make" lists all the available Makefile.machine files. A file with the same name can appear in multiple folders (not a good idea). -The order the dirs are searched is as follows: src/MAKE/MINE, +The order the directories are searched is as follows: src/MAKE/MINE, src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This gives preference to a customized file you put in src/MAKE/MINE. diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index d2785378da..243ffdfd93 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -29,11 +29,12 @@ be quickly post-processed into a movie using commands described on the Animations of many of the examples can be viewed on the Movies section of the `LAMMPS web site `_. -There are two kinds of sub-directories in the examples dir. Lowercase -dirs contain one or a few simple, quick-to-run problems. Uppercase -dirs contain up to several complex scripts that illustrate a -particular kind of simulation method or model. Some of these run for -longer times, e.g. to measure a particular quantity. +There are two kinds of sub-directories in the examples folder. Lower +case named directories contain one or a few simple, quick-to-run +problems. Upper case named directories contain up to several complex +scripts that illustrate a particular kind of simulation method or +model. Some of these run for longer times, e.g. to measure a +particular quantity. Lists of both kinds of directories are given below. diff --git a/doc/src/Speed_bench.rst b/doc/src/Speed_bench.rst index 711d274052..c577bc426a 100644 --- a/doc/src/Speed_bench.rst +++ b/doc/src/Speed_bench.rst @@ -36,9 +36,9 @@ scalability on your machine. The bench directory includes a few log.\* files that show performance of these 5 problems on 1 or 4 cores of Linux desktop. The bench/FERMI -and bench/KEPLER dirs have input files and scripts and instructions +and bench/KEPLER directories have input files and scripts and instructions for running the same (or similar) problems using OpenMP or GPU or Xeon -Phi acceleration options. See the README files in those dirs and the +Phi acceleration options. See the README files in those directories and the :doc:`Speed packages ` doc pages for instructions on how to build LAMMPS and run on that kind of hardware. diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index 039b8c51a0..124e623215 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -146,7 +146,7 @@ details. Likewise, the bench directory has FERMI and KEPLER and PHI sub-directories with Make.py commands and input scripts for using all the accelerator packages on various machines. See the README files in -those dirs. +those directories. As mentioned above, the `Benchmark page `_ of the LAMMPS web site gives performance results for the various accelerator packages for several diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index e8c7223f70..32c5eb47b1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -614,7 +614,6 @@ dipolar dir Direc dirname -dirs discoverable discretization discretized From e2f2ec3031c6eea3c1a0f964193d4e8a4653033c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Feb 2020 18:37:29 -0500 Subject: [PATCH 078/187] fix minor grammar issues in colomb pair style docs --- doc/src/pair_coul.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 08778aab59..481ce1b38a 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -311,7 +311,7 @@ other. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples -above, or in the data file or restart files read by the +above, or in the data or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: @@ -323,7 +323,7 @@ global value specified in the pair\_style command is used. For *coul/long* and *coul/msm* no cutoff can be specified for an individual I,J type pair via the pair\_coeff command. All type pairs -use the same global Coulombic cutoff specified in the pair\_style +use the same global Coulomb cutoff specified in the pair\_style command. @@ -372,8 +372,8 @@ pressure. These pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the *inner*\ , *middle*\ , *outer* keywords. From 404b4cf29980cefd0810614d28d80d9c7fc8d8a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 08:10:30 -0500 Subject: [PATCH 079/187] update and expand the description of building the LAMMPS documentation --- doc/src/Build_basics.rst | 57 +++++++++++++++++++++++++++------------- 1 file changed, 39 insertions(+), 18 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index c80acfa59d..4ce04ddf2d 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -336,30 +336,38 @@ should be the file /usr/local/lib/libmpich.so. Build the LAMMPS documentation ---------------------------------------- -**CMake variable**\ : +The LAMMPS manual is written in `reStructuredText `_ format which +can be translated to different output format using the `Sphinx `_ +document generator tool. Currently the translation to HTML and PDF (via +LaTeX) are supported. For that to work a Python 3 interpreter and +internet access is required. For the documentation build a python +based virtual environment is set up in the folder doc/docenv and various +python packages are installed into that virtual environment via the pip +tool. The actual translation is then done via make commands. +.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html +.. _sphinx: https://sphinx-doc.org + +**Documentation make option**\ : + +The following make commands can be issued in the doc folder of the +LAMMPS source distribution. .. code-block:: bash - -D BUILD_DOC=value # yes or no (default) - -This will create the HTML doc pages within the CMake build directory. -The reason to do this is if you want to "install" LAMMPS on a system -after the CMake build via "make install", and include the doc pages in -the install. - -**Traditional make**\ : + make html # create HTML doc pages in html directory + make pdf # create Developer.pdf and Manual.pdf in this directory + make fetch # fetch HTML and PDF files from LAMMPS web site + make clean # remove all intermediate files + make clean-all # reset the entire doc build environment + make anchor_check # scan for duplicate anchor labels + make style_check # check for complete and consistent style lists + make spelling # spell-check the manual -.. code-block:: bash - - cd lammps/doc - make html # html doc pages - make pdf # single Manual.pdf file - -This will create a lammps/doc/html dir with the HTML doc pages so that -you can browse them locally on your system. Type "make" from the -lammps/doc dir to see other options. +Thus "make html" will create a "doc/html" directory with the HTML format +manual pages so that you can browse them with a web browser locally on +your system. .. note:: @@ -368,6 +376,19 @@ lammps/doc dir to see other options. `download page `_. +**CMake build option**\ : + +It is also possible to create the HTML version of the manual within +the :doc:`CMake build directory `. The reason for this +option is to include the installation of the HTML manual pages into +the "install" step when installing LAMMPS after the CMake build via +"make install". + +.. code-block:: bash + + -D BUILD_DOC=value # yes or no (default) + + ---------- From 0ede04be6c41bb3534c7f8b79564b07ad7e7ac9e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 10:40:18 -0500 Subject: [PATCH 080/187] more build docs refactoring, correcting, and expanding --- doc/src/Build_basics.rst | 282 ++++++++++++-------- doc/src/Build_extras.rst | 4 +- doc/src/python.rst | 16 +- doc/utils/sphinx-config/false_positives.txt | 1 + 4 files changed, 175 insertions(+), 128 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 4ce04ddf2d..63b1db7349 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -19,94 +19,113 @@ CMake and make: Serial vs parallel build ------------------------------------- -LAMMPS can be built to run in parallel using the ubiquitous `MPI (message-passing interface) `_ -library. Or it can built to run on a single processor (serial) -without MPI. It can also be built with support for OpenMP threading -(see more discussion below). +LAMMPS is written to use the ubiquitous `MPI (Message Passing Interface) +`_ library API +for distributed memory parallel computation. It is compatible with the +MPI standard version 2.x and later. LAMMPS can also be build into a +"serial" executable for use with a single processor using the bundled +MPI STUBS library. -**CMake variables**\ : +Independent of the distributed memory MPI parallelization parts of +LAMMPS are also written with support for shared memory parallelization +using the OpenMP threading standard. A more detailed discussion of that +is below. +**CMake build**\ : .. code-block:: bash -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no - -D BUILD_OMP=value # yes or no (default) + -D BUILD_OMP=value # yes or no, default is yes if a compatible compiler is detected -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc # no default value -The executable created by CMake (after running make) is lmp\_name. If -the LAMMPS\_MACHINE variable is not specified, the executable is just -lmp. Using BUILD\_MPI=no will produce a serial executable. +The executable created by CMake (after running make) is named *lmp* unless +the LAMMPS\_MACHINE option is set. When setting `LAMMPS_MACHINE=name` +the executable will be named *lmp\_name*\. Using `BUILD\_MPI=no` will +enforce building a serial executable using the MPI STUBS library. **Traditional make**\ : +The build with traditional makefiles has to be done inside the source folder `src`. .. code-block:: bash - cd lammps/src make mpi # parallel build, produces lmp_mpi using Makefile.mpi make serial # serial build, produces lmp_serial using Makefile/serial make mybox # uses Makefile.mybox to produce lmp_mybox -Serial build (see src/MAKE/Makefile.serial): +Any "make machine" command will look up the make settings from a file +Makefile.machine, create a folder Obj\_machine with all objects and +generated files and an executable called *lmp\_machine*\ . The standard +parallel build with `make mpi` assumes a standard MPI installation with +MPI compiler wrappers where all necessary compiler and linker flags to +get access and link with the suitable MPI headers and libraries are set +by the wrapper programs. For other cases or the serial build, you have +to adjust the make file variables MPI\_INC, MPI\_PATH, MPI\_LIB as well +as CC and LINK. To enable OpenMP threading usually a compiler specific +flag needs to be added to the compile and link commands. For the GNU +compilers, this is *-fopenmp*\ , which can be added to the CC and LINK +makefile variables. + +For the serial build the following make variables are set (see src/MAKE/Makefile.serial): .. code-block:: make + CC = g++ + LINK = g++ MPI_INC = -I../STUBS MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs -For a parallel build, if MPI is installed on your system in the usual -place (e.g. under /usr/local), you do not need to specify the 3 -variables MPI\_INC, MPI\_PATH, MPI\_LIB. The MPI wrapper on the compiler -(e.g. mpicxx, mpiCC) knows where to find the needed include and -library files. Failing this, these 3 variables can be used to specify -where the mpi.h file (MPI\_INC), and the MPI library files (MPI\_PATH) -are found, and the name of the library files (MPI\_LIB). +You also need to build the STUBS library for your platform before making +LAMMPS itself. A "make serial" build does this for you automatically, +otherwise, type "make mpi-stubs" from the src directory, or "make" from +the src/STUBS dir. If the build fails, you will need to edit the +STUBS/Makefile for your platform. The stubs library does not provide +MPI/IO functions required by some LAMMPS packages, e.g. MPIIO or USER-LB, +and thus is not compatible with those packages. -For a serial build, you need to specify the 3 variables, as shown -above. +.. note:: -For a serial LAMMPS build, use the dummy MPI library provided in -src/STUBS. You also need to build the STUBS library for your platform -before making LAMMPS itself. A "make serial" build does this for. -Otherwise, type "make mpi-stubs" from the src directory, or "make" -from the src/STUBS dir. If the build fails, you will need to edit the -STUBS/Makefile for your platform. + The file STUBS/mpi.c provides a CPU timer function called + MPI\_Wtime() that calls gettimeofday() . If your operating system + does not support gettimeofday() , you will need to insert code to + call another timer. Note that the ANSI-standard function clock() + rolls over after an hour or so, and is therefore insufficient for + timing long LAMMPS simulations. -The file STUBS/mpi.c provides a CPU timer function called MPI\_Wtime() -that calls gettimeofday() . If your system doesn't support -gettimeofday() , you'll need to insert code to call another timer. -Note that the ANSI-standard function clock() rolls over after an hour -or so, and is therefore insufficient for timing long LAMMPS -simulations. +**MPI and OpenMP support info**\ : -**CMake and make info**\ : +If you are installing MPI yourself to build a parallel LAMMPS +executable, we recommend either MPICH or OpenMPI which are regularly +used and tested with LAMMPS by the LAMMPS developers. MPICH can be +downloaded from the `MPICH home page `_ and +OpenMPI can be downloaded correspondingly from the `OpenMPI home page +`_. Other MPI packages should also work. No +specific vendor provided and standard compliant MPI library is currently +known to be incompatible with LAMMPS. If you are running on a large +parallel machine, your system admins or the vendor should have already +installed a version of MPI, which is likely to be faster than a +self-installed MPICH or OpenMPI, so you should study the provided +documentation to find out how to build and link with it. -If you are installing MPI yourself, we recommend MPICH2 from Argonne -National Laboratory or OpenMPI. MPICH can be downloaded from the -`Argonne MPI site `_. -OpenMPI can be downloaded from the `OpenMPI site `_. Other MPI packages should also work. -If you are running on a large parallel machine, your system admins or -the vendor should have already installed a version of MPI, which is -likely to be faster than a self-installed MPICH or OpenMPI, so find -out how to build and link with it. - -The majority of OpenMP (threading) support in LAMMPS is provided by -the USER-OMP package; see the :doc:`Speed omp ` doc page for -details. The USER-INTEL package also provides OpenMP support (it is +The majority of OpenMP (threading) support in LAMMPS is provided by the +USER-OMP package; see the :doc:`Speed omp ` doc page for +details. The USER-INTEL package also includes OpenMP threading (it is compatible with USER-OMP) and adds vectorization support when compiled -with the Intel compilers on top of that. Also, the KOKKOS package can -be compiled for using OpenMP threading. +with compatible compilers, in particular the Intel compilers on top of +OpenMP. Also, the KOKKOS package can be compiled to include OpenMP +threading. -However, there are a few commands in LAMMPS that have native OpenMP -support. These are commands in the MPIIO, SNAP, USER-DIFFRACTION, and -USER-DPD packages. In addition some packages support OpenMP threading -indirectly through the libraries they interface to: e.g. LATTE and -USER-COLVARS. See the :doc:`Packages details ` doc -page for more info on these packages and the doc pages for their -respective commands for OpenMP threading info. +In addition, there are a few commands in LAMMPS that have native OpenMP +support included as well. These are commands in the MPIIO, SNAP, +USER-DIFFRACTION, and USER-DPD packages. In addition some packages +support OpenMP threading indirectly through the libraries they interface +to: e.g. LATTE and USER-COLVARS. See the :doc:`Packages details +` doc page for more info on these packages and the doc +pages for their respective commands for OpenMP threading info. For CMake, if you use BUILD\_OMP=yes, you can use these packages and turn on their native OpenMP support and turn on their native OpenMP @@ -143,20 +162,35 @@ Choice of compiler and compile/link options --------------------------------------------------------- The choice of compiler and compiler flags can be important for -performance. Vendor compilers can produce faster code than -open-source compilers like GNU. On boxes with Intel CPUs, we suggest -trying the `Intel C++ compiler `_. +performance. Vendor provided compilers for a specific hardware can +produce faster code than open-source compilers like the GNU compilers. +On x86 hardware most popular compilers are quite similar in performance +of C/C++ code at high optimization levels. When using the USER-INTEL +package, there is a distinct advantage in using the `Intel C++ compiler +`_ due to much improved vectorization through SSE and AVX +instructions on compatible hardware as the source code includes changes +and compiler directives to enable high degrees of vectorization. .. _intel: https://software.intel.com/en-us/intel-compilers +On parallel clusters or supercomputers which use "environment modules" +for their compile/link environments, you can often access different +compilers by simply loading the appropriate module before building +LAMMPS. +**CMake build**\ : -On parallel clusters or supercomputers which use "modules" for their -compile/link environments, you can often access different compilers by -simply loading the appropriate module before building LAMMPS. - -**CMake variables**\ : +By default CMake will use a compiler it finds and it will add +optimization flags appropriate to that compiler and any +:doc:`accelerator packages ` you have included in the +build. +You can tell CMake to look for a specific compiler with these variable +settings. Likewise you can specify the FLAGS variables if you want to +experiment with alternate optimization flags. You should specify all +3 compilers, so that the small number of LAMMPS source files written +in C or Fortran are built with a compiler consistent with the one used +for all the C++ files: .. code-block:: bash @@ -168,16 +202,8 @@ simply loading the appropriate module before building LAMMPS. -D CMAKE_C_FLAGS=string # flags to use with C compiler -D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler -By default CMake will use a compiler it finds and it will add -optimization flags appropriate to that compiler and any :doc:`accelerator packages ` you have included in the build. - -You can tell CMake to look for a specific compiler with these variable -settings. Likewise you can specify the FLAGS variables if you want to -experiment with alternate optimization flags. You should specify all -3 compilers, so that the small number of LAMMPS source files written -in C or Fortran are built with a compiler consistent with the one used -for all the C++ files: +A few example command lines are: .. code-block:: bash @@ -188,20 +214,29 @@ for all the C++ files: # Building with LLVM/Clang Compilers: cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang +For compiling with the Clang/LLVM compilers a special CMake preset is +included that can be loaded with `-C ../cmake/presets/clang.cmake`. + .. note:: When the cmake command completes, it prints a summary to the screen which compilers it is using and what flags and settings will be used for the compilation. Note that if the top-level compiler is mpicxx, - it is simply a wrapper on a real compiler. The underlying compiler + it is simply a wrapper on a real compiler. The underlying compiler info is what CMake will try to determine and report. You should check to confirm you are using the compiler and optimization flags you want. -**Makefile.machine settings**\ : +**Makefile.machine settings for traditional make**\ : + +The "compiler/linker settings" section of a Makefile.machine lists +compiler and linker settings for your C++ compiler, including +optimization flags. For a parallel build it is recommended to use +mpicxx or mpiCC, since these compiler wrappers will include a variety of +settings appropriate for your MPI installation and thus avoiding the +guesswork of finding the right flags. Parallel build (see src/MAKE/Makefile.mpi): - .. code-block:: bash CC = mpicxx @@ -211,7 +246,6 @@ Parallel build (see src/MAKE/Makefile.mpi): Serial build (see src/MAKE/Makefile.serial): - .. code-block:: make CC = g++ @@ -219,23 +253,17 @@ Serial build (see src/MAKE/Makefile.serial): LINK = g++ LINKFLAGS = -g -O -The "compiler/linker settings" section of a Makefile.machine lists -compiler and linker settings for your C++ compiler, including -optimization flags. You should always use mpicxx or mpiCC for -a parallel build, since these compiler wrappers will include -a variety of settings appropriate for your MPI installation. - .. note:: - If you build LAMMPS with any :doc:`accelerator packages ` included, they have specific - optimization flags that are either required or recommended for optimal - performance. You need to include these in the CCFLAGS and LINKFLAGS - settings above. For details, see the individual package doc pages - listed on the :doc:`Speed packages ` doc page. Or - examine these files in the src/MAKE/OPTIONS directory. They - correspond to each of the 5 accelerator packages and their hardware - variants: - + If you build LAMMPS with any :doc:`accelerator packages ` + included, there may be specific optimization flags that are either + required or recommended to enable required features and to achieve + optimal performance. You need to include these in the CCFLAGS and + LINKFLAGS settings above. For details, see the individual package + doc pages listed on the :doc:`Speed packages ` doc + page. Or examine these files in the src/MAKE/OPTIONS directory. + They correspond to each of the 5 accelerator packages and their + hardware variants: .. code-block:: bash @@ -248,10 +276,8 @@ a variety of settings appropriate for your MPI installation. Makefile.kokkos_omp # KOKKOS package for CPUs (OpenMP) Makefile.kokkos_phi # KOKKOS package for KNLs (OpenMP) - ---------- - .. _exe: Build LAMMPS as an executable or a library @@ -264,8 +290,11 @@ page for more info on coupling LAMMPS to other codes. See the :doc:`Python ` doc page for more info on wrapping and running LAMMPS from Python via its library interface. -**CMake variables**\ : +**CMake build**\ : +For CMake builds, you can select through setting CMake variables which +files the compilation produces during the configuration step. If none +are set, defaults are applied. .. code-block:: bash @@ -276,24 +305,32 @@ running LAMMPS from Python via its library interface. # no default value Setting BUILD\_EXE=no will not produce an executable. Setting -BUILD\_LIB=yes will produce a static library named liblammps.a. +BUILD\_LIB=yes will produce a static library named *liblammps.a*\ . Setting both BUILD\_LIB=yes and BUILD\_SHARED\_LIBS=yes will produce a -shared library named liblammps.so. If LAMMPS\_LIB\_SUFFIX is set the generated -libraries will be named liblammps\_name.a or liblammps\_name.so instead. +shared library named *liblammps.so* instead. If LAMMPS\_LIB\_SUFFIX is +set to *name* in addition, the name of the generated libraries will be +changed to either *liblammps\_name.a* or *liblammps\_name.so*\ , +respectively. **Traditional make**\ : +With the traditional makefile based build process, the choice of +the generated executable or library depends on the "mode" setting. +Several options are available and "mode=exe" is the default. .. code-block:: bash - cd lammps/src make machine # build LAMMPS executable lmp_machine + mkae mode=exe machine # same as "make machine" make mode=lib machine # build LAMMPS static lib liblammps_machine.a make mode=shlib machine # build LAMMPS shared lib liblammps_machine.so + make mode=shexe machine # same as "mode=exe" but uses objects from "mode=shlib" -The two library builds also create generic soft links, named -liblammps.a and liblammps.so, which point to the liblammps\_machine -files. +The two "exe" builds will generate and executable *lmp\_machine*\ , +while the two library builds will create a file *liblammps\_machine.a* +or *liblammps\_machine.so*\ . They will also create generic soft links, +named *liblammps.a* and *liblammps.so*\ , which point to the specific +*liblammps\_machine.a/so* files. **CMake and make info**\ : @@ -301,21 +338,19 @@ Note that for a shared library to be usable by a calling program, all the auxiliary libraries it depends on must also exist as shared libraries. This will be the case for libraries included with LAMMPS, such as the dummy MPI library in src/STUBS or any package libraries in -the lib/packages directory, since they are always built as shared -libraries using the -fPIC switch. However, if a library like MPI or -FFTW does not exist as a shared library, the shared library build will -generate an error. This means you will need to install a shared -library version of the auxiliary library. The build instructions for -the library should tell you how to do this. - -As an example, here is how to build and install the `MPICH library `_, a popular open-source version of MPI, distributed by -Argonne National Lab, as a shared library in the default -/usr/local/lib location: - -.. _mpich: http://www-unix.mcs.anl.gov/mpi +the lib/packages directory, since they are always built in a shared +library compatible way using the -fPIC switch. However, if a library +like MPI or FFTW does not exist as a shared library, the shared library +build may generate an error. This means you will need to install a +shared library version of the auxiliary library. The build instructions +for the library should tell you how to do this. +As an example, here is how to build and install the `MPICH library +`_, a popular open-source version of MPI, as a shared library +in the default /usr/local/lib location: +.. _mpich: https://www.mpich.org .. code-block:: bash @@ -323,10 +358,20 @@ Argonne National Lab, as a shared library in the default make make install -You may need to use "sudo make install" in place of the last line if -you do not have write privileges for /usr/local/lib. The end result -should be the file /usr/local/lib/libmpich.so. +You may need to use "sudo make install" in place of the last line if you +do not have write privileges for /usr/local/lib. The end result should +be the file /usr/local/lib/libmpich.so. On many Linux installations the +folder "${HOME}/.local" is an alternative to using /usr/local and does +not require superuser or sudo access. In that case the configuration +step becomes: +.. code-block:: bash + + ./configure --enable-shared --prefix=${HOME}/.local + +Avoiding using "sudo" for custom software installation (i.e. from source +and not through a package manager tool provided by the OS) is generally +recommended to ensure the integrity of the system software installation. ---------- @@ -400,14 +445,15 @@ Build LAMMPS tools Some tools described in :doc:`Auxiliary tools ` can be built directly using CMake or Make. -**CMake variable**\ : +**CMake build3**\ : .. code-block:: bash -D BUILD_TOOLS=value # yes or no (default) -The generated binaries will also become part of the LAMMPS installation (see below) +The generated binaries will also become part of the LAMMPS installation +(see below). **Traditional make**\ : @@ -436,7 +482,7 @@ a globally visible place on your system, for others to access. Note that you may need super-user privileges (e.g. sudo) if the directory you want to copy files to is protected. -**CMake variable**\ : +**CMake build**\ : .. code-block:: bash diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 1448c06ecd..ef53976acc 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1191,9 +1191,9 @@ See src/MAKE/OPTIONS/Makefile.omp for an example. .. parsed-literal:: - CCFLAGS: -fopenmp # for GNU and CLang Compilers + CCFLAGS: -fopenmp # for GNU and Clang Compilers CCFLAGS: -qopenmp -restrict # for Intel compilers on Linux - LINKFLAGS: -fopenmp # for GNU and CLang Compilers + LINKFLAGS: -fopenmp # for GNU and Clang Compilers LINKFLAGS: -qopenmp # for Intel compilers on Linux For other platforms and compilers, please consult the documentation diff --git a/doc/src/python.rst b/doc/src/python.rst index 79818dc719..055b442d5c 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -337,15 +337,15 @@ Python function is as follows: ... The function definition must include a variable (lmpptr in this case) -which corresponds to SELF in the python command. The first line of -the function imports the Python module lammps.py in the python dir of +which corresponds to SELF in the python command. The first line of the +function imports the Python module lammps.py in the python directory of the distribution. The second line creates a Python object "lmp" which -wraps the instance of LAMMPS that called the function. The -"ptr=lmpptr" argument is what makes that happen. The third line -invokes the command() function in the LAMMPS library interface. It -takes a single string argument which is a LAMMPS input script command -for LAMMPS to execute, the same as if it appeared in your input -script. In this case, LAMMPS should output +wraps the instance of LAMMPS that called the function. The "ptr=lmpptr" +argument is what makes that happen. The third line invokes the +command() function in the LAMMPS library interface. It takes a single +string argument which is a LAMMPS input script command for LAMMPS to +execute, the same as if it appeared in your input script. In this case, +LAMMPS should output .. parsed-literal:: diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 32c5eb47b1..1c2d1bd417 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1543,6 +1543,7 @@ Liu Livermore lj llammps +LLVM lm lmp lmpptr From 7186b4795b1dfe1e1510121bb524165488e93341 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 13:21:59 -0500 Subject: [PATCH 081/187] remove \begin{equation} \end{equation} which are not needed and break epub --- doc/src/Howto_drude2.rst | 7 +-- doc/src/compute_hma.rst | 8 +-- doc/src/fix_drude_transform.rst | 22 ++++---- doc/src/fix_electron_stopping.rst | 2 +- doc/src/fix_ffl.rst | 4 +- doc/src/fix_langevin_drude.rst | 16 +++--- doc/src/fix_phonon.rst | 14 ++--- doc/src/pair_granular.rst | 88 +++++++++++++++---------------- doc/src/pair_thole.rst | 12 ++--- 9 files changed, 83 insertions(+), 90 deletions(-) diff --git a/doc/src/Howto_drude2.rst b/doc/src/Howto_drude2.rst index 0c2e08a431..3b592ca3de 100644 --- a/doc/src/Howto_drude2.rst +++ b/doc/src/Howto_drude2.rst @@ -9,10 +9,8 @@ USER-DRUDE package activated. Then, the data file and input scripts have to be modified to include the Drude dipoles and how to handle them. - ---------- - **Overview of Drude induced dipoles** Polarizable atoms acquire an induced electric dipole moment under the @@ -35,7 +33,7 @@ polarizability :math:`\alpha` by .. math:: - \begin{equation} K_D = \frac 1 2\, \frac {q_D^2} \alpha\end{equation} + K_D = \frac 1 2\, \frac {q_D^2} \alpha Ideally, the mass of the Drude particle should be small, and the stiffness of the harmonic bond should be large, so that the Drude @@ -75,11 +73,8 @@ important features: #. The possibility to thermostat the additional degrees of freedom associated with the induced dipoles at very low temperature, in terms of the reduced coordinates of the Drude particles with respect to their cores. This makes the trajectory close to that of relaxed induced dipoles. #. The Drude dipoles on covalently bonded atoms interact too strongly due to the short distances, so an atom may capture the Drude particle (shell) of a neighbor, or the induced dipoles within the same molecule may align too much. To avoid this, damping at short of the interactions between the point charges composing the induced dipole can be done by :ref:`Thole ` functions. - - ---------- - **Preparation of the data file** The data file is similar to a standard LAMMPS data file for diff --git a/doc/src/compute_hma.rst b/doc/src/compute_hma.rst index c66c1d1650..e1b1d3e3a9 100644 --- a/doc/src/compute_hma.rst +++ b/doc/src/compute_hma.rst @@ -80,7 +80,7 @@ A detailed description of this method can be found in (:ref:`Moustafa _{HMA} = \frac{d}{2} (N-1) k_B T + \left< U + \frac{1}{2} F\bullet\Delta r \right>\end{equation} + \left< U\right>_{HMA} = \frac{d}{2} (N-1) k_B T + \left< U + \frac{1}{2} F\bullet\Delta r \right> where :math:`N` is the number of atoms in the system, :math:`k_B` is Boltzmann's constant, :math:`T` is the temperature, :math:`d` is the @@ -93,7 +93,7 @@ The pressure is computed by the formula: .. math:: - \begin{equation}\left< P\right>_{HMA} = \Delta \hat P + \left< P_{vir} + \frac{\beta \Delta \hat P - \rho}{d(N-1)} F\bullet\Delta r \right>\end{equation} + \left< P\right>_{HMA} = \Delta \hat P + \left< P_{vir} + \frac{\beta \Delta \hat P - \rho}{d(N-1)} F\bullet\Delta r \right> where :math:`\rho` is the number density of the system, :math:`\Delta \hat P` is the difference between the harmonic and lattice pressure, :math:`P_{vir}` is @@ -108,9 +108,9 @@ pressure and harmonic pressure. .. math:: - \begin{equation}\left_{HMA} = \frac{d}{2} (N-1) k_B + \frac{1}{k_B T^2} \left( \left< + \left_{HMA} = \frac{d}{2} (N-1) k_B + \frac{1}{k_B T^2} \left( \left< U_{HMA}^2 \right> - \left^2 \right) + \frac{1}{4 T} - \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>\end{equation} + \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> where :math:`\Phi` is the Hessian matrix. The compute hma command computes the full expression for :math:`C_V` except for the diff --git a/doc/src/fix_drude_transform.rst b/doc/src/fix_drude_transform.rst index 4ee850c617..f29f258d27 100644 --- a/doc/src/fix_drude_transform.rst +++ b/doc/src/fix_drude_transform.rst @@ -54,58 +54,58 @@ Masses: .. math:: - \begin{equation} M' = M + m \end{equation} + M' = M + m .. math:: - \begin{equation} m' = \frac {M\, m } {M'} \end{equation} + m' = \frac {M\, m } {M'} Positions: .. math:: - \begin{equation} X' = \frac {M\, X + m\, x} {M'}\end{equation} + X' = \frac {M\, X + m\, x} {M'} .. math:: - \begin{equation} x' = x - X \end{equation} + x' = x - X Velocities: .. math:: - \begin{equation} V' = \frac {M\, V + m\, v} {M'}\end{equation} + V' = \frac {M\, V + m\, v} {M'} .. math:: - \begin{equation} v' = v - V \end{equation} + v' = v - V Forces: .. math:: - \begin{equation} F' = F + f \end{equation} + F' = F + f .. math:: - \begin{equation} f' = \frac { M\, f - m\, F} {M'}\end{equation} + f' = \frac { M\, f - m\, F} {M'} This transform conserves the total kinetic energy .. math:: - \begin{equation} \frac 1 2 \, (M\, V^2\ + m\, v^2) - = \frac 1 2 \, (M'\, V'^2\ + m'\, v'^2) \end{equation} + \frac 1 2 \, (M\, V^2\ + m\, v^2) + = \frac 1 2 \, (M'\, V'^2\ + m'\, v'^2) and the virial defined with absolute positions .. math:: - \begin{equation} X\, F + x\, f = X'\, F' + x'\, f' \end{equation} + X\, F + x\, f = X'\, F' + x'\, f' ---------- diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst index d617eb9a45..095976dc53 100644 --- a/doc/src/fix_electron_stopping.rst +++ b/doc/src/fix_electron_stopping.rst @@ -55,7 +55,7 @@ to each atom as: .. math:: - \begin{equation}\vec{F}_i = \vec{F}^0_i - \frac{\vec{v}_i}{\|\vec{v}_i\|} \cdot S_e\end{equation} + \vec{F}_i = \vec{F}^0_i - \frac{\vec{v}_i}{\|\vec{v}_i\|} \cdot S_e where :math:`\vec{F}_i` is the resulting total force on the atom. :math:`\vec{F}^0_i` is the original force applied to the atom, :math:`\vec{v}_i` is diff --git a/doc/src/fix_ffl.rst b/doc/src/fix_ffl.rst index 07a483039f..37c0985294 100644 --- a/doc/src/fix_ffl.rst +++ b/doc/src/fix_ffl.rst @@ -49,12 +49,12 @@ by the equations .. math:: - \begin{equation} \frac {dq}{dt} = \frac{p}{m}, \end{equation} + \frac {dq}{dt} = \frac{p}{m}, .. math:: - \begin{equation} \frac {dp}{dt} = -\gamma p + W + F, \end{equation} + \frac {dp}{dt} = -\gamma p + W + F, where :math:`F` is the physical force, :math:`\gamma` is the friction coefficient, and :math:`W` is a Gaussian random force. diff --git a/doc/src/fix_langevin_drude.rst b/doc/src/fix_langevin_drude.rst index 712847ba5d..b87c8ef226 100644 --- a/doc/src/fix_langevin_drude.rst +++ b/doc/src/fix_langevin_drude.rst @@ -60,34 +60,34 @@ Velocities: .. math:: - \begin{equation} V' = \frac {M\, V + m\, v} {M'} \end{equation} + V' = \frac {M\, V + m\, v} {M'} .. math:: - \begin{equation} v' = v - V \end{equation} + v' = v - V Masses: .. math:: - \begin{equation} M' = M + m \end{equation} + M' = M + m .. math:: - \begin{equation} m' = \frac {M\, m } {M'} \end{equation} + m' = \frac {M\, m } {M'} The Langevin forces are computed as .. math:: - \begin{equation} F' = - \frac {M'} {\mathtt{damp\_com}}\, V' + F_r' \end{equation} + F' = - \frac {M'} {\mathtt{damp\_com}}\, V' + F_r' .. math:: - \begin{equation} f' = - \frac {m'} {\mathtt{damp\_drude}}\, v' + f_r' \end{equation} + f' = - \frac {m'} {\mathtt{damp\_drude}}\, v' + f_r' :math:`F_r'` is a random force proportional to :math:`\sqrt { \frac {2\, k_B \mathtt{Tcom}\, m'} {\mathrm dt\, \mathtt{damp\_com} } }`. @@ -98,12 +98,12 @@ transform: .. math:: - \begin{equation} F = \frac M {M'}\, F' - f' \end{equation} + F = \frac M {M'}\, F' - f' .. math:: - \begin{equation} f = \frac m {M'}\, F' + f' \end{equation} + f = \frac m {M'}\, F' + f' This fix also thermostats non-polarizable atoms in the group at temperature *Tcom*\ , as if they had a massless Drude partner. The diff --git a/doc/src/fix_phonon.rst b/doc/src/fix_phonon.rst index 93572b27c6..57579b0fce 100644 --- a/doc/src/fix_phonon.rst +++ b/doc/src/fix_phonon.rst @@ -71,21 +71,21 @@ coefficients of the system in reciprocal space are given by .. math:: - \begin{equation}\mathbf{\Phi}_{k\alpha,k^\prime \beta}(\mathbf{q}) = k_B T \mathbf{G}^{-1}_{k\alpha,k^\prime \beta}(\mathbf{q})\end{equation} + \mathbf{\Phi}_{k\alpha,k^\prime \beta}(\mathbf{q}) = k_B T \mathbf{G}^{-1}_{k\alpha,k^\prime \beta}(\mathbf{q}) where :math:`\mathbf{G}` is the Green's functions coefficients given by .. math:: - \begin{equation}\mathbf{G}_{k\alpha,k^\prime \beta}(\mathbf{q}) = \left< \mathbf{u}_{k\alpha}(\mathbf{q}) \bullet \mathbf{u}_{k^\prime \beta}^*(\mathbf{q}) \right>\end{equation} + \mathbf{G}_{k\alpha,k^\prime \beta}(\mathbf{q}) = \left< \mathbf{u}_{k\alpha}(\mathbf{q}) \bullet \mathbf{u}_{k^\prime \beta}^*(\mathbf{q}) \right> where :math:`\left< \ldots \right>` denotes the ensemble average, and .. math:: - \begin{equation}\mathbf{u}_{k\alpha}(\mathbf{q}) = \sum_l \mathbf{u}_{l k \alpha} \exp{(i\mathbf{qr}_l)}\end{equation} + \mathbf{u}_{k\alpha}(\mathbf{q}) = \sum_l \mathbf{u}_{l k \alpha} \exp{(i\mathbf{qr}_l)} is the :math:`\alpha` component of the atomic displacement for the :math:`k` th atom in the unit cell in reciprocal space at :math:`\mathbf{q}`. In @@ -95,9 +95,9 @@ according to the following formula, .. math:: - \begin{equation}\mathbf{G}_{k\alpha,k^\prime \beta}(\mathbf{q}) = + \mathbf{G}_{k\alpha,k^\prime \beta}(\mathbf{q}) = \left< \mathbf{R}_{k \alpha}(\mathbf{q}) \bullet \mathbf{R}^*_{k^\prime \beta}(\mathbf{q}) \right> - - \left<\mathbf{R}\right>_{k \alpha}(\mathbf{q}) \bullet \left<\mathbf{R}\right>^*_{k^\prime \beta}(\mathbf{q})\end{equation} + - \left<\mathbf{R}\right>_{k \alpha}(\mathbf{q}) \bullet \left<\mathbf{R}\right>^*_{k^\prime \beta}(\mathbf{q}) where :math:`\mathbf{R}` is the instantaneous positions of atoms, and :math:`\left<\mathbf{R}\right>` is the averaged atomic positions. It @@ -110,8 +110,8 @@ Once the force constant matrix is known, the dynamical matrix .. math:: - \begin{equation}\mathbf{D}_{k\alpha, k^\prime\beta}(\mathbf{q}) = - (m_k m_{k^\prime})^{-\frac{1}{2}} \mathbf{\Phi}_{k \alpha, k^\prime \beta}(\mathbf{q})\end{equation} + \mathbf{D}_{k\alpha, k^\prime\beta}(\mathbf{q}) = + (m_k m_{k^\prime})^{-\frac{1}{2}} \mathbf{\Phi}_{k \alpha, k^\prime \beta}(\mathbf{q}) whose eigenvalues are exactly the phonon frequencies at :math:`\mathbf{q}`. diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index c94061e396..d8404c6e3c 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -98,7 +98,7 @@ on particle *i* due to contact with particle *j* is given by: .. math:: - \begin{equation}\mathbf{F}_{ne, Hooke} = k_N \delta_{ij} \mathbf{n}\end{equation} + \mathbf{F}_{ne, Hooke} = k_N \delta_{ij} \mathbf{n} Where :math:`\delta_{ij} = R_i + R_j - \|\mathbf{r}_{ij}\|` is the particle overlap, :math:`R_i, R_j` are the particle radii, :math:`\mathbf{r}_{ij} = \mathbf{r}_i - \mathbf{r}_j` is the vector separating the two @@ -112,7 +112,7 @@ For the *hertz* model, the normal component of force is given by: .. math:: - \begin{equation}\mathbf{F}_{ne, Hertz} = k_N R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n}\end{equation} + \mathbf{F}_{ne, Hertz} = k_N R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} Here, :math:`R_{eff} = \frac{R_i R_j}{R_i + R_j}` is the effective radius, denoted for simplicity as *R* from here on. For *hertz*\ , the @@ -124,7 +124,7 @@ For the *hertz/material* model, the force is given by: .. math:: - \begin{equation}\mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n}\end{equation} + \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` is the effective Young's modulus, with :math:`\nu_i, \nu_j` the Poisson ratios of the particles of @@ -139,7 +139,7 @@ is simply Hertz with an additional attractive cohesion term: .. math:: - \begin{equation}\mathbf{F}_{ne, dmt} = \left(\frac{4}{3} E R^{1/2}\delta_{ij}^{3/2} - 4\pi\gamma R\right)\mathbf{n}\end{equation} + \mathbf{F}_{ne, dmt} = \left(\frac{4}{3} E R^{1/2}\delta_{ij}^{3/2} - 4\pi\gamma R\right)\mathbf{n} The *jkr* model is the :ref:`(Johnson-Kendall-Roberts) ` model, where the force is computed as: @@ -147,8 +147,7 @@ where the force is computed as: .. math:: - \begin{equation}\label{eq:force_jkr} - \mathbf{F}_{ne, jkr} = \left(\frac{4Ea^3}{3R} - 2\pi a^2\sqrt{\frac{4\gamma E}{\pi a}}\right)\mathbf{n}\end{equation} + \mathbf{F}_{ne, jkr} = \left(\frac{4Ea^3}{3R} - 2\pi a^2\sqrt{\frac{4\gamma E}{\pi a}}\right)\mathbf{n} Here, *a* is the radius of the contact zone, related to the overlap :math:`\delta` according to: @@ -156,7 +155,7 @@ Here, *a* is the radius of the contact zone, related to the overlap .. math:: - \begin{equation}\delta = a^2/R - 2\sqrt{\pi \gamma a/E}\end{equation} + \delta = a^2/R - 2\sqrt{\pi \gamma a/E} LAMMPS internally inverts the equation above to solve for *a* in terms of :math:`\delta`, then solves for the force in the previous @@ -179,7 +178,7 @@ following general form: .. math:: - \begin{equation}\mathbf{F}_{n,damp} = -\eta_n \mathbf{v}_{n,rel}\end{equation} + \mathbf{F}_{n,damp} = -\eta_n \mathbf{v}_{n,rel} Here, :math:`\mathbf{v}_{n,rel} = (\mathbf{v}_j - \mathbf{v}_i) \cdot \mathbf{n} \mathbf{n}` is the component of relative velocity along :math:`\mathbf{n}`. @@ -208,7 +207,7 @@ user-specified damping coefficient in the *normal* model: .. math:: - \begin{equation}\eta_n = \eta_{n0}\end{equation} + \eta_n = \eta_{n0} Here, :math:`\eta_{n0}` is the damping coefficient specified for the normal contact model, in units of *mass*\ /\ *time*\ . @@ -218,7 +217,7 @@ For *damping mass\_velocity*, the normal damping is given by: .. math:: - \begin{equation}\eta_n = \eta_{n0} m_{eff}\end{equation} + \eta_n = \eta_{n0} m_{eff} Here, :math:`\eta_{n0}` is the damping coefficient specified for the normal contact model, in units of *mass*\ /\ *time* and @@ -233,7 +232,7 @@ damping is given by: .. math:: - \begin{equation}\eta_n = \eta_{n0}\ a m_{eff}\end{equation} + \eta_n = \eta_{n0}\ a m_{eff} Here, *a* is the contact radius, given by :math:`a =\sqrt{R\delta}` for all models except *jkr*\ , for which it is given implicitly according @@ -247,7 +246,7 @@ the normal model is interpreted as a restitution coefficient .. math:: - \begin{equation}\eta_n = \alpha (m_{eff}k_n)^{1/2}\end{equation} + \eta_n = \alpha (m_{eff}k_n)^{1/2} For normal contact models based on material parameters, :math:`k_n = 4/3Ea`. The parameter :math:`\alpha` is related to the restitution coefficient *e* according to: @@ -255,7 +254,7 @@ coefficient *e* according to: .. math:: - \begin{equation}\alpha = 1.2728-4.2783e+11.087e^2-22.348e^3+27.467e^4-18.022e^5+4.8218e^6\end{equation} + \alpha = 1.2728-4.2783e+11.087e^2-22.348e^3+27.467e^4-18.022e^5+4.8218e^6 The dimensionless coefficient of restitution :math:`e` specified as part of the normal contact model parameters should be between 0 and 1, but @@ -267,7 +266,7 @@ damping components: .. math:: - \begin{equation}\mathbf{F}_n = \mathbf{F}_{ne} + \mathbf{F}_{n,damp}\end{equation} + \mathbf{F}_n = \mathbf{F}_{ne} + \mathbf{F}_{n,damp} ---------- @@ -295,14 +294,14 @@ gran/hooke* style. The tangential force (\mathbf{F}\_t\) is given by: .. math:: - \begin{equation}\mathbf{F}_t = -min(\mu_t F_{n0}, \|\mathbf{F}_\mathrm{t,damp}\|) \mathbf{t}\end{equation} + \mathbf{F}_t = -min(\mu_t F_{n0}, \|\mathbf{F}_\mathrm{t,damp}\|) \mathbf{t} The tangential damping force :math:`\mathbf{F}_\mathrm{t,damp}` is given by: .. math:: - \begin{equation}\mathbf{F}_\mathrm{t,damp} = -\eta_t \mathbf{v}_{t,rel}\end{equation} + \mathbf{F}_\mathrm{t,damp} = -\eta_t \mathbf{v}_{t,rel} The tangential damping prefactor :math:`\eta_t` is calculated by scaling the normal damping :math:`\eta_n` (see above): @@ -310,7 +309,7 @@ the normal damping :math:`\eta_n` (see above): .. math:: - \begin{equation}\eta_t = -x_{\gamma,t} \eta_n\end{equation} + \eta_t = -x_{\gamma,t} \eta_n The normal damping prefactor :math:`\eta_n` is determined by the choice of the *damping* keyword, as discussed above. Thus, the *damping* @@ -331,7 +330,7 @@ the normal force: .. math:: - \begin{equation}F_{n0} = \|\mathbf{F}_n\|\end{equation} + F_{n0} = \|\mathbf{F}_n\| For cohesive models such as *jkr* and *dmt*\ , the critical force is adjusted so that the critical tangential force approaches :math:`\mu_t F_{pulloff}`, see :ref:`Marshall `, equation 43, and @@ -341,7 +340,7 @@ form: .. math:: - \begin{equation}F_{n0} = \|\mathbf{F}_ne + 2 F_{pulloff}\|\end{equation} + F_{n0} = \|\mathbf{F}_ne + 2 F_{pulloff}\| Where :math:`F_{pulloff} = 3\pi \gamma R` for *jkr*\ , and :math:`F_{pulloff} = 4\pi \gamma R` for *dmt*\ . @@ -356,7 +355,7 @@ For *tangential linear\_history*, the tangential force is given by: .. math:: - \begin{equation}\mathbf{F}_t = -min(\mu_t F_{n0}, \|-k_t\mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t}\end{equation} + \mathbf{F}_t = -min(\mu_t F_{n0}, \|-k_t\mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t} Here, :math:`\mathbf{\xi}` is the tangential displacement accumulated during the entire duration of the contact: @@ -364,7 +363,7 @@ during the entire duration of the contact: .. math:: - \begin{equation}\mathbf{\xi} = \int_{t0}^t \mathbf{v}_{t,rel}(\tau) \mathrm{d}\tau\end{equation} + \mathbf{\xi} = \int_{t0}^t \mathbf{v}_{t,rel}(\tau) \mathrm{d}\tau This accumulated tangential displacement must be adjusted to account for changes in the frame of reference of the contacting pair of @@ -386,8 +385,7 @@ work: .. math:: - \begin{equation}\mathbf{\xi} = \left(\mathbf{\xi'} - (\mathbf{n} \cdot \mathbf{\xi'})\mathbf{n}\right) \frac{\|\mathbf{\xi'}\|}{\|\mathbf{\xi'}\| - \mathbf{n}\cdot\mathbf{\xi'}} - \label{eq:rotate_displacements}\end{equation} + \mathbf{\xi} = \left(\mathbf{\xi'} - (\mathbf{n} \cdot \mathbf{\xi'})\mathbf{n}\right) \frac{\|\mathbf{\xi'}\|}{\|\mathbf{\xi'}\| - \mathbf{n}\cdot\mathbf{\xi'}} Here, :math:`\mathbf{\xi'}` is the accumulated displacement prior to the current time step and :math:`\mathbf{\xi}` is the corrected @@ -404,7 +402,7 @@ discussion): .. math:: - \begin{equation}\mathbf{\xi} = -\frac{1}{k_t}\left(\mu_t F_{n0}\mathbf{t} + \mathbf{F}_{t,damp}\right)\end{equation} + \mathbf{\xi} = -\frac{1}{k_t}\left(\mu_t F_{n0}\mathbf{t} + \mathbf{F}_{t,damp}\right) The tangential force is added to the total normal force (elastic plus damping) to produce the total force on the particle. The tangential @@ -414,12 +412,12 @@ overlap region) to induce a torque on each particle according to: .. math:: - \begin{equation}\mathbf{\tau}_i = -(R_i - 0.5 \delta) \mathbf{n} \times \mathbf{F}_t\end{equation} + \mathbf{\tau}_i = -(R_i - 0.5 \delta) \mathbf{n} \times \mathbf{F}_t .. math:: - \begin{equation}\mathbf{\tau}_j = -(R_j - 0.5 \delta) \mathbf{n} \times \mathbf{F}_t\end{equation} + \mathbf{\tau}_j = -(R_j - 0.5 \delta) \mathbf{n} \times \mathbf{F}_t For *tangential mindlin*\ , the :ref:`Mindlin ` no-slip solution is used, which differs from the *linear\_history* option by an additional factor of *a*\ , the radius of the contact region. The tangential force is given by: @@ -427,7 +425,7 @@ option by an additional factor of *a*\ , the radius of the contact region. The t .. math:: - \begin{equation}\mathbf{F}_t = -min(\mu_t F_{n0}, \|-k_t a \mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t}\end{equation} + \mathbf{F}_t = -min(\mu_t F_{n0}, \|-k_t a \mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t} Here, *a* is the radius of the contact region, given by :math:`a =\sqrt{R\delta}` for all normal contact models, except for *jkr*\ , where it is given @@ -443,7 +441,7 @@ case, mixing of the shear modulus for different particle types *i* and .. math:: - \begin{equation}1/G = 2(2-\nu_i)(1+\nu_i)/E_i + 2(2-\nu_j)(1+\nu_j)/E_j\end{equation} + 1/G = 2(2-\nu_i)(1+\nu_i)/E_i + 2(2-\nu_j)(1+\nu_j)/E_j The *mindlin\_rescale* option uses the same form as *mindlin*\ , but the magnitude of the tangential displacement is re-scaled as the contact @@ -452,7 +450,7 @@ unloads, i.e. if :math:`a < a_{t_{n-1}}`: .. math:: - \begin{equation}\mathbf{\xi} = \mathbf{\xi_{t_{n-1}}} \frac{a}{a_{t_{n-1}}}\end{equation} + \mathbf{\xi} = \mathbf{\xi_{t_{n-1}}} \frac{a}{a_{t_{n-1}}} Here, :math:`t_{n-1}` indicates the value at the previous time step. This rescaling accounts for the fact that a decrease in the @@ -485,7 +483,7 @@ the tangential force: .. math:: - \begin{equation}\mathbf{F}_{roll,0} = k_{roll} \mathbf{\xi}_{roll} - \gamma_{roll} \mathbf{v}_{roll}\end{equation} + \mathbf{F}_{roll,0} = k_{roll} \mathbf{\xi}_{roll} - \gamma_{roll} \mathbf{v}_{roll} Here, :math:`\mathbf{v}_{roll} = -R(\mathbf{\Omega}_i - \mathbf{\Omega}_j) \times \mathbf{n}` is the relative rolling velocity, as given in :ref:`Wang et al ` and @@ -494,7 +492,7 @@ velocity, as given in :ref:`Wang et al ` and .. math:: - \begin{equation}\mathbf{\xi}_{roll} = \int_{t_0}^t \mathbf{v}_{roll} (\tau) \mathrm{d} \tau\end{equation} + \mathbf{\xi}_{roll} = \int_{t_0}^t \mathbf{v}_{roll} (\tau) \mathrm{d} \tau A Coulomb friction criterion truncates the rolling pseudo-force if it exceeds a critical value: @@ -502,7 +500,7 @@ exceeds a critical value: .. math:: - \begin{equation}\mathbf{F}_{roll} = min(\mu_{roll} F_{n,0}, \|\mathbf{F}_{roll,0}\|)\mathbf{k}\end{equation} + \mathbf{F}_{roll} = min(\mu_{roll} F_{n,0}, \|\mathbf{F}_{roll,0}\|)\mathbf{k} Here, :math:`\mathbf{k} = \mathbf{v}_{roll}/\|\mathbf{v}_{roll}\|` is the direction of the pseudo-force. As with tangential displacement, the rolling @@ -519,12 +517,12 @@ opposite torque on each particle, according to: .. math:: - \begin{equation}\tau_{roll,i} = R_{eff} \mathbf{n} \times \mathbf{F}_{roll}\end{equation} + \tau_{roll,i} = R_{eff} \mathbf{n} \times \mathbf{F}_{roll} .. math:: - \begin{equation}\tau_{roll,j} = -\tau_{roll,i}\end{equation} + \tau_{roll,j} = -\tau_{roll,i} ---------- @@ -551,7 +549,7 @@ the most straightforward treatment: .. math:: - \begin{equation}\tau_{twist,0} = -k_{twist}\xi_{twist} - \gamma_{twist}\Omega_{twist}\end{equation} + \tau_{twist,0} = -k_{twist}\xi_{twist} - \gamma_{twist}\Omega_{twist} Here :math:`\xi_{twist} = \int_{t_0}^t \Omega_{twist} (\tau) \mathrm{d}\tau` is the twisting angular displacement, and :math:`\Omega_{twist} = (\mathbf{\Omega}_i - \mathbf{\Omega}_j) \cdot \mathbf{n}` is the relative twisting angular velocity. The torque @@ -560,7 +558,7 @@ is then truncated according to: .. math:: - \begin{equation}\tau_{twist} = min(\mu_{twist} F_{n,0}, \tau_{twist,0})\end{equation} + \tau_{twist} = min(\mu_{twist} F_{n,0}, \tau_{twist,0}) Similar to the sliding and rolling displacement, the angular displacement is rescaled so that it corresponds to the critical value @@ -569,7 +567,7 @@ if the twisting torque exceeds this critical value: .. math:: - \begin{equation}\xi_{twist} = \frac{1}{k_{twist}} (\mu_{twist} F_{n,0}sgn(\Omega_{twist}) - \gamma_{twist}\Omega_{twist})\end{equation} + \xi_{twist} = \frac{1}{k_{twist}} (\mu_{twist} F_{n,0}sgn(\Omega_{twist}) - \gamma_{twist}\Omega_{twist}) For *twisting sds*\ , the coefficients :math:`k_{twist}, \gamma_{twist}` and :math:`\mu_{twist}` are simply the user input parameters that follow @@ -582,29 +580,29 @@ sliding friction coefficients, as discussed in .. math:: - \begin{equation}k_{twist} = 0.5k_ta^2\end{equation} + k_{twist} = 0.5k_ta^2 .. math:: - \begin{equation}\eta_{twist} = 0.5\eta_ta^2\end{equation} + \eta_{twist} = 0.5\eta_ta^2 .. math:: - \begin{equation}\mu_{twist} = \frac{2}{3}a\mu_t\end{equation} + \mu_{twist} = \frac{2}{3}a\mu_t Finally, the twisting torque on each particle is given by: .. math:: - \begin{equation}\mathbf{\tau}_{twist,i} = \tau_{twist}\mathbf{n}\end{equation} + \mathbf{\tau}_{twist,i} = \tau_{twist}\mathbf{n} .. math:: - \begin{equation}\mathbf{\tau}_{twist,j} = -\mathbf{\tau}_{twist,i}\end{equation} + \mathbf{\tau}_{twist,j} = -\mathbf{\tau}_{twist,i} ---------- @@ -690,7 +688,7 @@ models. In that case, the effective elastic modulus is computed as: .. math:: - \begin{equation}E_{eff,ij} = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}\end{equation} + E_{eff,ij} = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1} If the *i-j* coefficients :math:`E_{ij}` and :math:`\nu_{ij}` are explicitly specified, the effective modulus is computed as: @@ -698,14 +696,14 @@ explicitly specified, the effective modulus is computed as: .. math:: - \begin{equation}E_{eff,ij} = \left(\frac{1-\nu_{ij}^2}{E_{ij}} + \frac{1-\nu_{ij}^2}{E_{ij}}\right)^{-1}\end{equation} + E_{eff,ij} = \left(\frac{1-\nu_{ij}^2}{E_{ij}} + \frac{1-\nu_{ij}^2}{E_{ij}}\right)^{-1} or .. math:: - \begin{equation}E_{eff,ij} = \frac{E_{ij}}{2(1-\nu_{ij})}\end{equation} + E_{eff,ij} = \frac{E_{ij}}{2(1-\nu_{ij})} These pair styles write their information to :doc:`binary restart files `, so a pair\_style command does not need to be specified in an input script that reads a restart file. diff --git a/doc/src/pair_thole.rst b/doc/src/pair_thole.rst index 538d555b0d..dbf282ecab 100644 --- a/doc/src/pair_thole.rst +++ b/doc/src/pair_thole.rst @@ -73,9 +73,9 @@ short distances by a function .. math:: - \begin{equation} T_{ij}(r_{ij}) = 1 - \left( 1 + + T_{ij}(r_{ij}) = 1 - \left( 1 + \frac{s_{ij} r_{ij} }{2} \right) - \exp \left( - s_{ij} r_{ij} \right) \end{equation} + \exp \left( - s_{ij} r_{ij} \right) This function results from an adaptation to point charges :ref:`(Noskov) ` of the dipole screening scheme originally proposed @@ -90,9 +90,9 @@ between the atom-specific values. .. math:: - \begin{equation} s_{ij} = \frac{ a_{ij} }{ + s_{ij} = \frac{ a_{ij} }{ (\alpha_{ij})^{1/3} } = \frac{ (a_i + a_j)/2 }{ - [(\alpha_i\alpha_j)^{1/2}]^{1/3} } \end{equation} + [(\alpha_i\alpha_j)^{1/2}]^{1/3} } The damping function is only applied to the interactions between the point charges representing the induced dipoles on polarizable sites, @@ -168,12 +168,12 @@ are defined using .. math:: - \begin{equation} \alpha_{ij} = \sqrt{\alpha_i\alpha_j}\end{equation} + \alpha_{ij} = \sqrt{\alpha_i\alpha_j} .. math:: - \begin{equation} a_{ij} = \frac 1 2 (a_i + a_j)\end{equation} + a_{ij} = \frac 1 2 (a_i + a_j) Restrictions """""""""""" From f0e8e3aab861d416e1272d89b9b92196ba77b00f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 13:36:15 -0500 Subject: [PATCH 082/187] small cleanup --- doc/src/Build_basics.rst | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 63b1db7349..2a940c7ea7 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -21,12 +21,14 @@ Serial vs parallel build LAMMPS is written to use the ubiquitous `MPI (Message Passing Interface) `_ library API -for distributed memory parallel computation. It is compatible with the -MPI standard version 2.x and later. LAMMPS can also be build into a +for distributed memory parallel computation. You need to have such a +library installed for building and running LAMMPS in parallel using a +domain decomposition parallelization. It is compatible with the MPI +standard version 2.x and later. LAMMPS can also be built into a "serial" executable for use with a single processor using the bundled MPI STUBS library. -Independent of the distributed memory MPI parallelization parts of +Independent of the distributed memory MPI parallelization, parts of LAMMPS are also written with support for shared memory parallelization using the OpenMP threading standard. A more detailed discussion of that is below. From c14491844193ac5912180cccce752e2f60bf6539 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 13:36:36 -0500 Subject: [PATCH 083/187] fix typo in markup resulting in broken link --- doc/src/fix_ave_correlate_long.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index dd84daaa75..d05c29c1a9 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -116,7 +116,7 @@ For the meaning of the additional optional keywords, see the :doc:`fix ave/corre **Restart, fix\_modify, output, run start/stop, minimize info:** -Contrary to doc:`fix ave/correlate `_ this fix +Contrary to :doc:`fix ave/correlate ` this fix does **not** provide access to its internal data to various output options. Since this fix in intended for the calculation of time correlation functions over very long MD simulations, the information From bf3e7237c31df663c62a3dca8977de0fc5878299 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 15:08:18 -0500 Subject: [PATCH 084/187] replace dir with directory where appropriate --- doc/src/Build_package.rst | 2 +- doc/src/Build_settings.rst | 2 +- doc/src/Howto.rst | 2 +- doc/src/Howto_client_server.rst | 2 +- doc/src/Install_git.rst | 21 +++++---- doc/src/Install_patch.rst | 10 ++--- doc/src/Install_svn.rst | 8 ++-- doc/src/Manual_build.rst | 36 +++++++++------- doc/src/Modify_contribute.rst | 75 ++++++++++++++++----------------- doc/src/Modify_overview.rst | 18 ++++---- doc/src/fix_client_md.rst | 2 +- doc/src/pair_polymorphic.rst | 4 +- 12 files changed, 92 insertions(+), 90 deletions(-) diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 783ae4c28c..d051bee621 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -242,4 +242,4 @@ Type "make package-overwrite" to overwrite files in the package sub-directories with src files. Type "make package-diff" to list all differences between pairs of -files in both the src dir and a package dir. +files in both the source directory and the package directory. diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 2035f50cb9..1427f0eab7 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -307,7 +307,7 @@ As with CMake, you do not need to set JPG\_INC or JPG\_PATH, if make can find the graphics header and library files. You must specify JPG\_LIB with a list of graphics libraries to include in the link. You must insure ffmpeg is in a directory where LAMMPS can find it at runtime, -i.e. a dir in your PATH environment variable. +that is a directory in your PATH environment variable. **CMake and make info**\ : diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 3a36c82674..eb764342a0 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -5,7 +5,7 @@ These doc pages describe how to perform various tasks with LAMMPS, both for users and developers. The `glossary `_ website page also lists MD terminology with links to corresponding LAMMPS manual pages. The -example input scripts included in the examples dir of the LAMMPS +example input scripts included in the examples directory of the LAMMPS distribution and highlighted on the :doc:`Examples ` doc page also show how to setup and run various kinds of simulations. diff --git a/doc/src/Howto_client_server.rst b/doc/src/Howto_client_server.rst index f2c6b6ce8b..b6bcaa686c 100644 --- a/doc/src/Howto_client_server.rst +++ b/doc/src/Howto_client_server.rst @@ -97,7 +97,7 @@ client or server code: * examples/COUPLE/lammps\_nwchem * examples/COUPLE/lammps\_vasp -The examples/message dir couples a client instance of LAMMPS to a +The examples/message directory couples a client instance of LAMMPS to a server instance of LAMMPS. The files in the *lammps\_mc* folder show how to couple LAMMPS as diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index b1987bcd21..03c3494c3f 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -1,5 +1,5 @@ -Download source via Git -======================= +Download the LAMMPS source with Git +=================================== All LAMMPS development is coordinated through the "LAMMPS GitHub site". If you clone the LAMMPS repository onto your local machine, it @@ -16,13 +16,12 @@ the public Git server for LAMMPS. .. warning:: - As of Oct 2016, the official home of public LAMMPS - development is on GitHub. The previously advertised LAMMPS git - repositories on git.lammps.org and bitbucket.org are now deprecated, - may not be up-to-date, and may go away at any time. - -.. _git: http://git-scm.com + As of October 2016, the official home of public LAMMPS development is + on GitHub. The previously advertised LAMMPS git repositories on + git.lammps.org and bitbucket.org are now deprecated, may not be + up-to-date, and may go away at any time. +.. _git: https://git-scm.com You can follow LAMMPS development on 3 different Git branches: @@ -107,15 +106,15 @@ after a patch has been installed. If you wish to edit/change a src file that is from a package, you should edit the version of the file inside the package sub-directory with src, then re-install the package. The version in - the src dir is merely a copy and will be wiped out if you type "make + the source directory is merely a copy and will be wiped out if you type "make package-update". .. warning:: The GitHub servers support both the "git://" and "https://" access protocols for anonymous read-only access. If you - have a correspondingly configured GitHub account, you may also use SSH - with "git@github.com:/lammps/lammps.git". + have a correspondingly configured GitHub account, you may also use + passwordless SSH access with the URL "git@github.com:lammps/lammps.git". The LAMMPS GitHub project is managed by Christoph Junghans (LANL, junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst index 7569b0b146..4c9151e348 100644 --- a/doc/src/Install_patch.rst +++ b/doc/src/Install_patch.rst @@ -56,8 +56,8 @@ up to date. .. warning:: - If you wish to edit/change a src file that is from a - package, you should edit the version of the file inside the package - sub-dir of src, then re-install the package. The version in the src - dir is merely a copy and will be wiped out if you type "make - package-update". + If you wish to edit/change a source file that is part of a package, + you should edit the version of the file inside the package folder in + src, and then re-install or update the package. The version in the + src directory is merely a copy and will be wiped out when you type + "make package-update". diff --git a/doc/src/Install_svn.rst b/doc/src/Install_svn.rst index 42d5d2e855..6103ba5ea5 100644 --- a/doc/src/Install_svn.rst +++ b/doc/src/Install_svn.rst @@ -85,10 +85,10 @@ after a patch has been installed. .. warning:: - If you wish to edit/change a src file that is from a - package, you should edit the version of the file inside the package - sub-directory with src, then re-install the package. The version in - the src dir is merely a copy and will be wiped out if you type "make + If you wish to edit/change a source file that is from a package, you + should edit the version of the file inside the package sub-directory + with src, then re-install the package. The version in the src + directory is merely a copy and will be wiped out if you type "make package-update". The LAMMPS GitHub project is managed by Christoph Junghans (LANL, diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 22160a4d88..28e5c49666 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -22,25 +22,27 @@ If you downloaded LAMMPS from the public SVN or Git repositories, then the HTML and PDF files are not included. Instead you need to create them, in one of two ways: -a. You can "fetch" the current HTML and PDF files from the LAMMPS web site. - Just type "make fetch". This should create a html\_www dir and - Manual\_www.pdf/Developer\_www.pdf files. Note that if new LAMMPS features - have been added more recently than the date of your version, the fetched - documentation will include those changes (but your source code will not, unless - you update your local repository). +a. You can "fetch" the current HTML and PDF files from the LAMMPS web + site. Just type "make fetch". This should download a html\_www + directory and Manual\_www.pdf/Developer\_www.pdf files. Note that if + new LAMMPS features have been added more recently than the date of + your LAMMPS version, the fetched documentation will include those + changes (but your source code will not, unless you update your local + repository). -b. You can build the HTML and PDF files yourself, by typing "make - html" followed by "make pdf". This requires various tools including +b. You can build the HTML and PDF files yourself, by typing "make html" + followed by "make pdf". This requires various tools including Sphinx, which the build process will attempt to download and install - into a virtual environment in the folder doc/docenv, if not already - available. See more details below. To generate the PDF version of - the manual, additionally PDFLaTeX and several LaTeX packages are required. + automatically into a virtual environment in the folder doc/docenv, if + not already available. See more details below. To generate the PDF + version of the manual, additionally the PDFLaTeX software and several + LaTeX packages are required. ---------- The generation of all documentation is managed by the Makefile in -the doc dir. +the doc directory. .. code-block:: bash @@ -60,7 +62,6 @@ the doc dir. make style_check # check for complete and consistent style lists make spelling # spell-check the manual - ---------- @@ -127,11 +128,14 @@ Installing prerequisites for epub build ePUB ---- -Same as for HTML. This uses the same tools and configuration -files as the HTML tree. +Same as for HTML. This uses mostly the same tools and configuration +files as the HTML tree. In addition it uses LaTeX to convert embedded +math expressions transparently into embedded images. For converting the generated ePUB file to a MOBI format file -(for e-book readers like Kindle, that cannot read ePUB), you +(for e-book readers, like Kindle, that cannot read ePUB), you also need to have the 'ebook-convert' tool from the "calibre" software installed. `http://calibre-ebook.com/ `_ You first create the ePUB file and then convert it with 'make mobi' +On the Kindle readers in particular, you also have support for +PDF files, so you could download and view the PDF version as an alternative. diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index 5e20d5c6bb..0fd333b568 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -77,15 +77,16 @@ one or more new class files which are invoked as a new style within a LAMMPS input script. If designed correctly, these additions typically do not require changes to the main core of LAMMPS; they are simply add-on files. If you think your new feature requires non-trivial -changes in core LAMMPS files, you'll need to `communicate with the developers `_, since we may or may -not want to make those changes. An example of a trivial change is -making a parent-class method "virtual" when you derive a new child -class from it. +changes in core LAMMPS files, you should `communicate with the +developers `_, since we may or +may not want to include those changes for some reason. An example of a +trivial change is making a parent-class method "virtual" when you derive +a new child class from it. Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save -both you and us time. See existing files in packages in the src dir for -examples. If you are uncertain, please ask. +both you and us time. Please have a look at the existing files in +packages in the src directory for examples. If you are uncertain, please ask. * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you @@ -146,41 +147,39 @@ examples. If you are uncertain, please ask. would be nice for developers as well as users who try to read your code. -* You **must** also create a **documentation** file for each new command or - style you are adding to LAMMPS. For simplicity and convenience, the +* You **must** also create a **documentation** file for each new command + or style you are adding to LAMMPS. For simplicity and convenience, the documentation of groups of closely related commands or styles may be combined into a single file. This will be one file for a single-file feature. For a package, it might be several files. These are text - files with a .rst extension using the - `reStructuredText `_ markup language, that are then converted to HTML - and PDF using the `Sphinx `_ documentation - generator tool. Running Sphinx with the included configuration - requires Python 3.x. Configuration - settings and custom extensions for this conversion are included in - the source distribution, and missing python packages will be - transparently downloaded into a virtual environment via pip. Thus, - if your local system is missing required packages, you need access - to the internet. The translation can be as simple as doing - "make html pdf" in the doc folder. - As appropriate, the text files can include inline mathematical - expression or figures (see doc/JPG for examples). Additional PDF - files with further details (see doc/PDF for examples) may also be - included. The doc page should also include literature citations as - appropriate; see the bottom of doc/fix\_nh.rst for examples and - the earlier part of the same file for how to format the cite itself. - Citation labels must be unique across all .rst files. - The "Restrictions" section of the doc page should indicate if - your command is only available if LAMMPS is built with the - appropriate USER-MISC or USER-FOO package. - See other user package doc files for examples of how to do this. - Please run at least "make html" and carefully inspect and proofread - the resulting HTML format doc page before submitting your code. - Upon submission of a pull request, checks for error free completion - of the HTML and PDF build will be performed and also a spell check, - a check for correct anchors and labels, and a check for completeness - of references all styles in their corresponding tables and lists is - run. In case the spell check reports false positives they can be - added to the file doc/utils/sphinx-config/false_positives.txt + files with a .rst extension using the `reStructuredText `_ + markup language, that are then converted to HTML and PDF using the + `Sphinx `_ documentation generator tool. Running Sphinx with + the included configuration requires Python 3.x. Configuration + settings and custom extensions for this conversion are included in the + source distribution, and missing python packages will be transparently + downloaded into a virtual environment via pip. Thus, if your local + system is missing required packages, you need access to the + internet. The translation can be as simple as doing "make html pdf" in + the doc folder. As appropriate, the text files can include inline + mathematical expression or figures (see doc/JPG for examples). + Additional PDF files with further details (see doc/PDF for examples) + may also be included. The doc page should also include literature + citations as appropriate; see the bottom of doc/fix\_nh.rst for + examples and the earlier part of the same file for how to format the + cite itself. Citation labels must be unique across all .rst files. + The "Restrictions" section of the doc page should indicate if your + command is only available if LAMMPS is built with the appropriate + USER-MISC or USER-FOO package. See other user package doc files for + examples of how to do this. Please run at least "make html" and "make + spelling" and carefully inspect and proofread the resulting HTML + format doc page before submitting your code. Upon submission of a + pull request, checks for error free completion of the HTML and PDF + build will be performed and also a spell check, a check for correct + anchors and labels, and a check for completeness of references all + styles in their corresponding tables and lists is run. In case the + spell check reports false positives they can be added to the file + doc/utils/sphinx-config/false_positives.txt * For a new package (or even a single command) you should include one or more example scripts demonstrating its use. These should run in no diff --git a/doc/src/Modify_overview.rst b/doc/src/Modify_overview.rst index 33d8b0e2ff..9e60702046 100644 --- a/doc/src/Modify_overview.rst +++ b/doc/src/Modify_overview.rst @@ -10,15 +10,15 @@ computations are written in vanilla C-style code and operate on simple C-style data structures (vectors and arrays). Most of the new features described on the :doc:`Modify ` doc -page require you to write a new C++ derived class (except for -exceptions described below, where you can make small edits to existing -files). Creating a new class requires 2 files, a source code file -(\*.cpp) and a header file (\*.h). The derived class must provide -certain methods to work as a new option. Depending on how different -your new feature is compared to existing features, you can either -derive from the base class itself, or from a derived class that -already exists. Enabling LAMMPS to invoke the new class is as simple -as putting the two source files in the src dir and re-building LAMMPS. +page require you to write a new C++ derived class (except for exceptions +described below, where you can make small edits to existing files). +Creating a new class requires 2 files, a source code file (\*.cpp) and a +header file (\*.h). The derived class must provide certain methods to +work as a new option. Depending on how different your new feature is +compared to existing features, you can either derive from the base class +itself, or from a derived class that already exists. Enabling LAMMPS to +invoke the new class is as simple as putting the two source files in the +src directory and re-building LAMMPS. The advantage of C++ and its object-orientation is that all the code and variables needed to define the new feature are in the 2 files you diff --git a/doc/src/fix_client_md.rst b/doc/src/fix_client_md.rst index 85b0762d21..f274341a68 100644 --- a/doc/src/fix_client_md.rst +++ b/doc/src/fix_client_md.rst @@ -61,7 +61,7 @@ specify boundary conditions or force constraints in the usual way, which will be added to the per-atom forces returned by the server code. -See the examples/message dir for example scripts where LAMMPS is both +See the examples/message directory for example scripts where LAMMPS is both the "client" and/or "server" code for this kind of client/server MD simulation. The examples/message/README file explains how to launch LAMMPS and another code in tandem to perform a coupled simulation. diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index d623480a85..c0cb35f8d1 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -114,8 +114,8 @@ LAMMPS atom types: See the pair\_coeff doc page for alternate ways to specify the path for the potential file. Several files for polymorphic potentials are -included in the potentials dir of the LAMMPS distribution. They have a -"poly" suffix. +included in the potentials directory of the LAMMPS distribution. They +have a "poly" suffix. As an example, imagine the SiC\_tersoff.polymorphic file has tabulated functions for Si-C tersoff potential. If your LAMMPS simulation has 4 From b4c65a645e6a6e95ed457c0d25fd99089b9b62ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 15:12:53 -0500 Subject: [PATCH 085/187] fix some minor style issues --- doc/src/Errors_messages.rst | 2 +- doc/src/Errors_warnings.rst | 2 +- doc/src/Howto_couple.rst | 2 +- doc/src/Tools.rst | 2 +- doc/src/neigh_modify.rst | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index bbe84de065..da2260bcbf 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -16,7 +16,7 @@ means that line #78 in the file src/velocity.cpp generated the error. Looking in the source code may help you figure out what went wrong. Note that error messages from :doc:`user-contributed packages ` are not listed here. If such an error -occurs and is not self-explanatory, you'll need to look in the source +occurs and is not self-explanatory, you will need to look in the source code or contact the author of the package. Doc page with :doc:`WARNING messages ` diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 4a0b21356a..cb4bdf3e3f 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -16,7 +16,7 @@ means that line #187 in the file src/domain.cpp generated the error. Looking in the source code may help you figure out what went wrong. Note that warning messages from :doc:`user-contributed packages ` are not listed here. If such a warning -occurs and is not self-explanatory, you'll need to look in the source +occurs and is not self-explanatory, you will need to look in the source code or contact the author of the package. Doc page with :doc:`ERROR messages ` diff --git a/doc/src/Howto_couple.rst b/doc/src/Howto_couple.rst index 849415a0e3..18734da6c0 100644 --- a/doc/src/Howto_couple.rst +++ b/doc/src/Howto_couple.rst @@ -9,7 +9,7 @@ nodal points, compute a FE solution, and return interpolated forces on MD atoms. LAMMPS can be coupled to other codes in at least 4 ways. Each has -advantages and disadvantages, which you'll have to think about in the +advantages and disadvantages, which you will have to think about in the context of your application. diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index ae86286227..aae517ef08 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,7 +92,7 @@ These tools were written by Keir Novik while he was at Queen Mary University of London. Keir is no longer there and cannot support these tools which are out-of-date with respect to the current LAMMPS version (and maybe with respect to AMBER as well). Since we don't use -these tools at Sandia, you'll need to experiment with them and make +these tools at Sandia, you will need to experiment with them and make necessary modifications yourself. diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 77d450315a..b01554402f 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -185,7 +185,7 @@ atom can have. because LAMMPS doesn't error check these limits for every pairwise interaction (too costly), but only after all the particle's neighbors have been found. This problem usually means something is very wrong - with the way you've setup your problem (particle spacing, cutoff + with the way you have setup your problem (particle spacing, cutoff length, neighbor skin distance, etc). If you really expect that many neighbors per particle, then boost the *one* and *page* settings accordingly. From 926dbed70a53d906cff98cbc8527ce564046f3e9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 15:25:55 -0500 Subject: [PATCH 086/187] fix spelling issue --- doc/src/Install_git.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 03c3494c3f..4dbfb02465 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -114,7 +114,7 @@ after a patch has been installed. The GitHub servers support both the "git://" and "https://" access protocols for anonymous read-only access. If you have a correspondingly configured GitHub account, you may also use - passwordless SSH access with the URL "git@github.com:lammps/lammps.git". + SSH access with the URL "git@github.com:lammps/lammps.git". The LAMMPS GitHub project is managed by Christoph Junghans (LANL, junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at From 6b96dedf752faf284e09ca51fee9ca7ddf5e0b36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 16:04:00 -0500 Subject: [PATCH 087/187] fix grammar issue --- doc/src/Build_settings.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 1427f0eab7..3cee3fdd94 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -317,7 +317,7 @@ supports the "popen" function in the standard runtime library. .. note:: On some clusters with high-speed networks, using the fork() - library calls (required by popen()) can interfere with the fast + library call (required by popen()) can interfere with the fast communication library and lead to simulations using ffmpeg to hang or crash. @@ -359,7 +359,7 @@ found by LAMMPS during a run. .. note:: On some clusters with high-speed networks, using the fork() - library calls (required by popen()) can interfere with the fast + library call (required by popen()) can interfere with the fast communication library and lead to simulations using compressed output or input to hang or crash. For selected operations, compressed file I/O is also available using a compression library instead, which is From 59ed320bef0d8e4f2818814cfcac545e96b8e3ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Feb 2020 16:11:05 -0500 Subject: [PATCH 088/187] more small improvements and additions --- doc/src/Build_extras.rst | 19 +++++++++++---- doc/src/Build_package.rst | 46 +++++++++++++++++++++---------------- doc/src/Build_settings.rst | 5 ++-- doc/src/Modify_overview.rst | 37 ++++++++++++++++------------- 4 files changed, 64 insertions(+), 43 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index ef53976acc..c73cd6508c 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -56,8 +56,8 @@ If CMake cannot find the library, you can set these variables: **Traditional make**\ : -If make cannot find the library, you can edit the -lib/compress/Makefile.lammps file to specify the paths and library +If make cannot find the library, you can edit the file +lib/compress/Makefile.lammps to specify the paths and library name. @@ -203,7 +203,7 @@ inside the CMake build directory. If the KIM library is already on your system (in a location CMake cannot find it), set the PKG\_CONFIG\_PATH environment variable so that libkim-api can be found. -For using OpenKIM web queries in LAMMPS. +*For using OpenKIM web queries in LAMMPS*\ : If LMP\_DEBUG\_CURL is set, the libcurl verbose mode will be on, and any libcurl calls within the KIM web query display a lot of information about @@ -239,6 +239,13 @@ invoke the lib/kim/Install.py script with the specified args. make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver +Settings for OpenKIM web queries discussed above need to be applied by adding +them to the LMP\_INC variable through editing the Makefile.machine you are +using. For example: + +.. code-block:: make + + LMP_INC = -DLMP_NO_SSL_CHECK ---------- @@ -858,8 +865,10 @@ core LAMMPS makefiles. Optional flags may be specified as environment variables: -COLVARS\_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) -COLVARS\_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) +.. code-block:: bash + + COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) + COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) The build should produce two files: the library lib/colvars/libcolvars.a (which also includes Lepton objects if enabled) and the specification file diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index d051bee621..bd391c5655 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -14,10 +14,13 @@ package. In general there is no need to include a package if you never plan to use its features. If you get a run-time error that a LAMMPS command or style is -"Unknown", it is often because the command is contained in a package, -and your build did not include that package. Running LAMMPS with the -:doc:`-h command-line switch ` will print all the included -packages and commands for that executable. +"unknown", it is often because the command is contained in a package, +and your build did not include that package. If the command or style +*is* available in a package included in the LAMMPS distribution, +the error message will indicate which package would be needed. +Running LAMMPS with the :doc:`-h command-line switch ` +will print *all* optional commands and packages that were enabled +when building that executable. For the majority of packages, if you follow the single step below to include it, you can then build LAMMPS exactly the same as you would @@ -42,7 +45,7 @@ packages: The mechanism for including packages is simple but different for CMake versus make. -**CMake variables**\ : +**CMake build**\ : .. code-block:: bash @@ -136,9 +139,10 @@ src directory. **CMake shortcuts for installing many packages**\ : Instead of specifying all the CMake options via the command-line, -CMake allows initializing the variable cache using script files. These -are regular CMake files which can manipulate and set variables, and -can also contain control flow constructs. +CMake allows initializing its settings cache using script files. +These are regular CMake files which can manipulate and set CMake +variables (which represent selected options), and can also contain +control flow constructs for more complex operations. LAMMPS includes several of these files to define configuration "presets", similar to the options that exist for the Make based @@ -148,17 +152,17 @@ one of them as a starting point and customize it to your needs. .. code-block:: bash - cmake -C ../cmake/presets/all\_on.cmake [OPTIONS] ../cmake # enable all packages - cmake -C ../cmake/presets/all\_off.cmake [OPTIONS] ../cmake # disable all packages - cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake # enable just a few core packages - cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake # enable most common packages - cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools - cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default - cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake # enable all packages compatible with MinGW compilers + cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake # enable all packages + cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake # disable all packages + cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake # enable just a few core packages + cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake # enable most common packages + cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools + cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default + cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake # enable all packages compatible with MinGW compilers .. note:: - Running cmake this way manipulates the variable cache in your + Running cmake this way manipulates the CMake settings cache in your current build directory. You can combine multiple presets and options in a single cmake run, or change settings incrementally by running cmake with new flags. @@ -212,10 +216,12 @@ package" will list all the these commands. .. note:: - Installing or un-installing a package works by simply copying - files back and forth between the main src directory and - sub-directories with the package name (e.g. src/KSPACE, src/USER-ATC), - so that the files are included or excluded when LAMMPS is built. + Installing or un-installing a package for the make based build process + works by simply copying files back and forth between the main source + directory src and the sub-directories with the package name (e.g. + src/KSPACE, src/USER-ATC), so that the files are included or excluded + when LAMMPS is built. Only source files in the src folder will be + compiled. The following make commands help manage files that exist in both the src directory and in package sub-directories. You do not normally diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 3cee3fdd94..1e668ee95d 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -446,9 +446,10 @@ Exception handling when using LAMMPS as a library ------------------------------------------------------------------ This setting is useful when external codes drive LAMMPS as a library. -With this option enabled LAMMPS errors do not kill the caller. +With this option enabled, LAMMPS errors do not kill the calling code. Instead, the call stack is unwound and control returns to the caller, -e.g. to Python. +e.g. to Python. Of course the calling code has to be set up to +*catch* exceptions from within LAMMPS. **CMake variable**\ : diff --git a/doc/src/Modify_overview.rst b/doc/src/Modify_overview.rst index 9e60702046..495dc0fae8 100644 --- a/doc/src/Modify_overview.rst +++ b/doc/src/Modify_overview.rst @@ -32,14 +32,14 @@ If you wish to invoke those potentials in a LAMMPS input script with a command like -.. parsed-literal:: +.. code-block:: LAMMPS pair_style foo 0.1 3.5 then your pair\_foo.h file should be structured as follows: -.. parsed-literal:: +.. code-block:: c++ #ifdef PAIR_CLASS PairStyle(foo,PairFoo) @@ -58,7 +58,15 @@ the executable and can be invoked with a pair\_style command like the example above. Arguments like 0.1 and 3.5 can be defined and processed by your new class. -As illustrated by this pairwise example, many kinds of options are +.. note: + + With the traditional make process, simply adding the new files to the + src folder and compiling LAMMPS again for the desired configuration + with "make machine" is sufficient. When using CMake, you need to + re-run CMake with "cmake ." in the build folder to have it recognize + the added files and include them into the build system. + +As illustrated by this example pair style, many kinds of options are referred to in the LAMMPS documentation as the "style" of a particular command. @@ -66,11 +74,12 @@ The :doc:`Modify page ` lists all the common styles in LAMMPS, and discusses the header file for the base class that these styles are derived from. Public variables in that file are ones used and set by the derived classes which are also used by the base class. Sometimes -they are also used by the rest of LAMMPS. Virtual functions in the -base class header file which are set = 0 are ones you must define in -your new derived class to give it the functionality LAMMPS expects. -Virtual functions that are not set to 0 are functions you can -optionally define. +they are also used by the rest of LAMMPS. Pure functions, which means +functions declared as virtual in the base class header file which are +also set to 0, are functions you **must** implement in your new derived +class to give it the functionality LAMMPS expects. Virtual functions +that are not set to 0 are functions you may override or not. Those +are usually defined with an empty function body. Additionally, new output options can be added directly to the thermo.cpp, dump\_custom.cpp, and variable.cpp files. These are also @@ -82,21 +91,17 @@ functionality: * Think about whether what you want to do would be better as a pre- or post-processing step. Many computations are more easily and more quickly done that way. -* Don't do anything within the timestepping of a run that isn't - parallel. E.g. don't accumulate a bunch of data on a single processor - and analyze it. You run the risk of seriously degrading the parallel - efficiency. +* Do not try to do anything within the timestepping of a run that is not + parallel. For example do not accumulate a bunch of data on a single + processor and analyze it. You run the risk of seriously degrading + the parallel efficiency this way. * If your new feature reads arguments or writes output, make sure you follow the unit conventions discussed by the :doc:`units ` command. - - ---------- - .. _Foo: - **(Foo)** Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997). From 60cb4416f01227ad5b8f339a489b66f8bd820a4f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 02:27:18 -0500 Subject: [PATCH 089/187] add ability to build an offline viewable html format manual in html-offline --- doc/.gitignore | 2 ++ doc/Makefile | 63 ++++++++++++++++++++++++++++++---------- doc/src/Manual_build.rst | 22 ++++++++++---- 3 files changed, 66 insertions(+), 21 deletions(-) diff --git a/doc/.gitignore b/doc/.gitignore index ca450f00f9..55b25960db 100644 --- a/doc/.gitignore +++ b/doc/.gitignore @@ -1,6 +1,8 @@ /old /html +/html-offline /latex +/mathjax /spelling /LAMMPS.epub /LAMMPS.mobi diff --git a/doc/Makefile b/doc/Makefile index 7fba611361..124c2bea7b 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -4,6 +4,7 @@ SHELL = /bin/bash BUILDDIR = ${CURDIR} RSTDIR = $(BUILDDIR)/src VENV = $(BUILDDIR)/docenv +MATHJAX = $(BUILDDIR)/mathjax TXT2RST = $(VENV)/bin/txt2rst ANCHORCHECK = $(VENV)/bin/rst_anchor_check @@ -28,38 +29,36 @@ endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -.PHONY: help clean-all clean epub mobi rst html pdf venv spelling anchor_check style_check +.PHONY: help clean-all clean clean-spelling epub mobi rst html html-offline pdf spelling anchor_check style_check # ------------------------------------------ help: @echo "Please use \`make ' where is one of" - @echo " html create HTML doc pages in html dir" - @echo " pdf create Developer.pdf and Manual.pdf in this dir" - @echo " fetch fetch HTML and PDF files from LAMMPS web site" - @echo " epub create ePUB format manual for e-book readers" - @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" + @echo " html create HTML doc pages in html dir" + @echo " html-offline create offline viewable HTML doc pages in html-offline dir" + @echo " pdf create Developer.pdf and Manual.pdf in this dir" + @echo " fetch fetch HTML and PDF files from LAMMPS web site" + @echo " epub create ePUB format manual for e-book readers" + @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" @echo " (requires ebook-convert tool from calibre)" - @echo " clean remove all intermediate RST files" - @echo " clean-all reset the entire build environment" + @echo " clean remove all intermediate RST files" + @echo " clean-all reset the entire build environment" @echo " anchor_check scan for duplicate anchor labels" @echo " style_check check for complete and consistent style lists" - @echo " spelling spell-check the manual" + @echo " spelling spell-check the manual" # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees + rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees $(BUILDDIR)/mathjax -clean: - rm -rf html epub latex - rm -rf spelling +clean: clean-spelling + rm -rf html epub latex html-offline clean-spelling: rm -rf spelling -rst: clean $(ANCHORCHECK) - html: $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ @@ -86,6 +85,37 @@ html: $(ANCHORCHECK) @rm -rf html/USER/*/*.[sg]* @echo "Build finished. The HTML pages are in doc/html." + +html-offline: $(ANCHORCHECK) $(MATHJAX) + @(\ + . $(VENV)/bin/activate ;\ + sphinx-build $(SPHINXEXTRA) -D mathjax_path=mathjax/es5/tex-mml-chtml.js \ + -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html-offline ;\ + echo "############################################" ;\ + rst_anchor_check src/*.rst ;\ + env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + python utils/check-styles.py -s ../src -d src ;\ + echo "############################################" ;\ + deactivate ;\ + ) + -rm html/searchindex.js + @rm -rf html-offline/_sources + @rm -rf html-offline/PDF + @rm -rf html-offline/USER + @rm -rf html-offline/JPG + @cp -r src/PDF html-offline/PDF + @cp -r src/USER html-offline/USER + @mkdir -p html-offline/JPG + @cp `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html-offline/JPG/ + @rm -rf html-offline/PDF/.[sg]* + @rm -rf html-offline/USER/.[sg]* + @rm -rf html-offline/USER/*/.[sg]* + @rm -rf html-offline/USER/*/*.[sg]* + @echo "Build finished. The HTML pages are in doc/html-offline." + @mkdir -p html-offline/_static/mathjax + @cp -r $(MATHJAX)/es5 html-offline/_static/mathjax/ + + spelling: utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ @@ -190,6 +220,9 @@ $(VENV): deactivate;\ ) +$(MATHJAX): + @git clone https://github.com/mathjax/MathJax.git mathjax + $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ . $(VENV)/bin/activate; \ diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 28e5c49666..0212b77452 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -9,6 +9,7 @@ sub-directories and optionally 2 PDF files and 2 e-book format files: src # content files for LAMMPS documentation html # HTML version of the LAMMPS manual (see html/Manual.html) + html-offline # Offline viewable HTML version of the LAMMPS manual (see html/Manual.html) tools # tools and settings for building the documentation Manual.pdf # large PDF version of entire manual Developer.pdf # small PDF with info about how LAMMPS is structured @@ -31,12 +32,20 @@ a. You can "fetch" the current HTML and PDF files from the LAMMPS web repository). b. You can build the HTML and PDF files yourself, by typing "make html" - followed by "make pdf". This requires various tools including - Sphinx, which the build process will attempt to download and install - automatically into a virtual environment in the folder doc/docenv, if - not already available. See more details below. To generate the PDF - version of the manual, additionally the PDFLaTeX software and several - LaTeX packages are required. + or "make html-offline" followed by "make pdf". This requires various + tools including Sphinx, which the build process will attempt to + download and install automatically into a virtual environment in the + folder doc/docenv, if not already available. This download is + required only once. The default HTML version in the html folder + requires internet access to view the embedded math expressions. To + be able to view the math offline, some extra data and javascript code + needs to be downloaded and the HTML generation needs to be changed to + reference them. When typing "make html-offline" this is done + automatically. Same as for the sphinx tool, this download is + required only once. After that also the processing of the + documentation can be done without internet access. To generate the + PDF version of the manual, additionally the PDFLaTeX software and + several LaTeX packages are required. ---------- @@ -50,6 +59,7 @@ the doc directory. Documentation Build Options: make html # generate HTML in html dir using Sphinx + make html-offline # generate offline viewable HTML in html-offline dir using Sphinx make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) # in doc dir via htmldoc and pdflatex make fetch # fetch HTML doc pages and 2 PDF files from web site From f9b451de322c4538a76914cba1c7e47382611951 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 04:32:26 -0500 Subject: [PATCH 090/187] fix spell check --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1c2d1bd417..53bdfbe1f3 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1295,6 +1295,7 @@ Janssens Jaramillo Jarzynski jatempl +javascript jcp jea jec From ff316aa4d096b50a13c3152cb7fa5d41403661dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 05:42:05 -0500 Subject: [PATCH 091/187] replace more parsed-literal with code-block sections --- doc/src/Install_conda.rst | 10 ++-- doc/src/Install_git.rst | 49 +++++++++---------- doc/src/Install_linux.rst | 92 +++++++++++++---------------------- doc/src/Install_mac.rst | 6 +-- doc/src/Install_patch.rst | 16 +++--- doc/src/Install_tarball.rst | 16 ++---- doc/src/Intro_nonfeatures.rst | 4 +- 7 files changed, 78 insertions(+), 115 deletions(-) diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst index 7c69dcf745..9e63a14453 100644 --- a/doc/src/Install_conda.rst +++ b/doc/src/Install_conda.rst @@ -8,14 +8,14 @@ instructions to install `Miniconda `_, then create a conda environment (named `my-lammps-env` or whatever you prefer) for your lammps install: -.. parsed-literal:: +.. code-block:: bash % conda config --add channels conda-forge % conda create -n my-lammps-env Then, you can install lammps on your system with the following command: -.. parsed-literal:: +.. code-block:: bash % conda activate my-lammps-env % conda install lammps @@ -25,8 +25,7 @@ results in Conda also installing the `kim-api` binaries when LAMMPS is installed. In order to use potentials from `openkim.org `_, you can install the `openkim-models` package - -.. parsed-literal:: +.. code-block:: bash % conda install openkim-models @@ -36,9 +35,6 @@ Thanks to Jan Janssen (Max-Planck-Institut fuer Eisenforschung) for setting up the Conda capability. .. _conda_forge_lammps: https://github.com/conda-forge/lammps-feedstock/issues - .. _openkim: https://openkim.org - .. _conda: https://docs.conda.io/en/latest/index.html - .. _mini_conda_install: https://docs.conda.io/en/latest/miniconda.html diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 4dbfb02465..cda5df21c2 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -1,4 +1,4 @@ -Download the LAMMPS source with Git +Download the LAMMPS source with git =================================== All LAMMPS development is coordinated through the "LAMMPS GitHub @@ -11,32 +11,30 @@ has several advantages: * You can submit your new features back to GitHub for inclusion in LAMMPS. -You must have `Git `_ installed on your system to communicate with -the public Git server for LAMMPS. +You must have `git `_ installed on your system to communicate with +the public git server for LAMMPS. .. warning:: As of October 2016, the official home of public LAMMPS development is on GitHub. The previously advertised LAMMPS git repositories on - git.lammps.org and bitbucket.org are now deprecated, may not be - up-to-date, and may go away at any time. + git.lammps.org and bitbucket.org are now deprecated, and may go away at any time. .. _git: https://git-scm.com - -You can follow LAMMPS development on 3 different Git branches: +You can follow LAMMPS development on 3 different git branches: * **stable** : this branch is updated with every stable release * **unstable** : this branch is updated with every patch release * **master** : this branch continuously follows ongoing development -To access the Git repositories on your box, use the clone command to +To access the git repositories on your box, use the clone command to create a local copy of the LAMMPS repository with a command like: -.. parsed-literal:: +.. code-block:: bash - git clone -b unstable https://github.com/lammps/lammps.git mylammps + $ git clone -b unstable https://github.com/lammps/lammps.git mylammps where "mylammps" is the name of the directory you wish to create on your machine and "unstable" is one of the 3 branches listed above. @@ -52,33 +50,32 @@ typing "make html" from the doc directory. After initial cloning, as bug fixes and new features are added to LAMMPS, as listed on :doc:`this page `, you can stay -up-to-date by typing the following Git commands from within the +up-to-date by typing the following git commands from within the "mylammps" directory: -.. parsed-literal:: +.. code-block:: bash - git checkout unstable # not needed if you always stay in this branch - git checkout stable # use one of the 3 checkout commands - git checkout master - git pull + $ git checkout unstable # not needed if you always stay in this branch + $ git checkout stable # use one of the 3 checkout commands + $ git checkout master + $ git pull Doing a "pull" will not change any files you have added to the LAMMPS directory structure. It will also not change any existing LAMMPS files you have edited, unless those files have changed in the -repository. In that case, Git will attempt to merge the new +repository. In that case, git will attempt to merge the new repository file with your version of the file and tell you if there -are any conflicts. See the Git documentation for details. +are any conflicts. See the git documentation for details. If you want to access a particular previous release version of LAMMPS, you can instead "checkout" any version with a published tag. See the -output of "git tag -l" for the list of tags. The Git command to do +output of "git tag -l" for the list of tags. The git command to do this is as follows. +.. code-block:: bash -.. parsed-literal:: - - git checkout tagID + $ git checkout tagID Stable versions and what tagID to use for a particular stable version are discussed on :doc:`this page `. Note that this command @@ -92,11 +89,11 @@ checkout"), you still need to re-build LAMMPS if any source files have changed. To do this, you should cd to the src directory and type: -.. parsed-literal:: +.. code-block:: bash - make purge # remove any deprecated src files - make package-update # sync package files with src files - make foo # re-build for your machine (mpi, serial, etc) + $ make purge # remove any deprecated src files + $ make package-update # sync package files with src files + $ make foo # re-build for your machine (mpi, serial, etc) just as described on the :doc:`Install patch ` doc page, after a patch has been installed. diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index 19f8fffc13..03acf55734 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -11,10 +11,8 @@ Binaries are available for different versions of Linux: | :ref:`Arch Linux build-script ` | - ---------- - .. _ubuntu: Pre-built Ubuntu Linux executables @@ -29,42 +27,37 @@ operating system. To install the appropriate personal-package archive (PPA), do the following once: +.. code-block:: bash -.. parsed-literal:: - - sudo add-apt-repository ppa:gladky-anton/lammps - sudo apt-get update + $ sudo add-apt-repository ppa:gladky-anton/lammps + $ sudo apt-get update To install LAMMPS do the following once: +.. code-block:: bash -.. parsed-literal:: - - sudo apt-get install lammps-daily + $ sudo apt-get install lammps-daily This downloads an executable named "lmp\_daily" to your box, which can then be used in the usual way to run input scripts: +.. code-block:: bash -.. parsed-literal:: - - lmp_daily -in in.lj + $ lmp_daily -in in.lj To update LAMMPS to the most current version, do the following: +.. code-block:: bash -.. parsed-literal:: - - sudo apt-get update + $ sudo apt-get update which will also update other packages on your system. To get a copy of the current documentation and examples: +.. code-block:: bash -.. parsed-literal:: - - sudo apt-get install lammps-daily-doc + $ sudo apt-get install lammps-daily-doc which will download the doc files in /usr/share/doc/lammps-daily-doc/doc and example problems in @@ -75,26 +68,27 @@ files and auxiliary tools. To un-install LAMMPS, do the following: +.. code-block:: bash -.. parsed-literal:: - - sudo apt-get remove lammps-daily + $ sudo apt-get remove lammps-daily Note that the lammps-daily executable is built with the following sequence of make commands, as if you had done the same with the unpacked tarball files in the src directory: -make yes-all; make no-lib; make openmpi +.. code-block:: bash + + $ make yes-all + $ make no-lib + $ make mpi Thus it builds with FFTW3 and OpenMPI. Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this Ubuntu package capability. - ---------- - .. _fedora: Pre-built Fedora Linux executables @@ -118,12 +112,11 @@ The same mechanism applies when loading the LAMMPS python module. To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do: +.. code-block:: bash -.. parsed-literal:: - - dnf install lammps-openmpi - module load mpi/openmpi-x86_64 - mpirun -np 2 lmp -in in.lj + $ dnf install lammps-openmpi + $ module load mpi/openmpi-x86_64 + $ mpirun -np 2 lmp -in in.lj The "dnf install" command is needed only once. In case of a new LAMMPS stable release, "dnf update" will automatically update to the newer @@ -137,9 +130,9 @@ results in the above command also installing the `kim-api` binaries when LAMMPS is installed. In order to use potentials from `openkim.org `_, you can install the `openkim-models` package -.. parsed-literal:: +.. code-block:: bash - dnf install openkim-models + $ dnf install openkim-models Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. @@ -150,7 +143,6 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. ---------- - .. _epel: Pre-built EPEL Linux executable @@ -169,10 +161,8 @@ and styles are included in the binary. Thanks to Christoph Junghans (LANL) for making LAMMPS available in EPEL. - ---------- - .. _opensuse: Pre-built OpenSuse Linux executable @@ -181,18 +171,16 @@ Pre-built OpenSuse Linux executable A pre-built LAMMPS package for stable releases is available in OpenSuse as of Leap 15.0. You can install the package with: +.. code-block:: bash -.. parsed-literal:: - - zypper install lammps + $ zypper install lammps This includes support for OpenMPI. The name of the LAMMPS executable is *lmp*\ . Thus to run an input in parallel on 2 CPUs you would do: +.. code-block:: bash -.. parsed-literal:: - - mpirun -np 2 lmp -in in.lj + $ mpirun -np 2 lmp -in in.lj Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. @@ -202,16 +190,14 @@ results in the above command also installing the `kim-api` binaries when LAMMPS is installed. In order to use potentials from `openkim.org `_, you can install the `openkim-models` package -.. parsed-literal:: +.. code-block:: bash - zypper install openkim-models + $ zypper install openkim-models Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. - ---------- - .. _gentoo: Gentoo Linux executable @@ -221,7 +207,7 @@ LAMMPS is part of Gentoo's main package tree and can be installed by typing: -.. parsed-literal:: +.. code-block:: bash % emerge --ask lammps @@ -231,7 +217,7 @@ built on the your machine. Certain LAMMPS packages can be enable via USE flags, type -.. parsed-literal:: +.. code-block:: bash % equery uses lammps @@ -240,40 +226,32 @@ for details. Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability. - ---------- - .. _arch: Archlinux build-script --------------------------------- LAMMPS is available via Arch's unofficial Arch User repository (AUR). - There are three scripts available, named lammps, lammps-beta and lammps-git. They respectively package the stable, patch and git releases. To install, you will need to have the git package installed. You may use any of the above names in-place of lammps. - -.. parsed-literal:: +.. code-block:: bash $ git clone https://aur.archlinux.org/lammps.git - $ cd lammps - $ makepkg -s - - # makepkg -i + $ makepkg -i To update, you may repeat the above, or change into the cloned directory, and execute the following, after which, if there are any changes, you may use makepkg as above. - -.. parsed-literal:: +.. code-block:: bash $ git pull diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 1a3c200f65..82d77446c8 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -11,7 +11,7 @@ After installing Homebrew, you can install LAMMPS on your system with the following commands: -.. parsed-literal:: +.. code-block:: bash % brew install lammps @@ -22,7 +22,7 @@ Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file: -.. parsed-literal:: +.. code-block:: bash % brew test lammps -v @@ -32,7 +32,7 @@ installed. In order to use potentials from `openkim.org `_, you can install the `openkim-models` package -.. parsed-literal:: +.. code-block:: bash % brew install openkim-models diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst index 4c9151e348..73722e48a1 100644 --- a/doc/src/Install_patch.rst +++ b/doc/src/Install_patch.rst @@ -2,7 +2,7 @@ Applying patches ================ It is easy to stay current with the most recent LAMMPS patch releases -if you use Git or SVN to track LAMMPS development. Instructions for +if you use git or SVN to track LAMMPS development. Instructions for how to stay current are on the :doc:`Install git ` and :doc:`Install svn ` doc pages. @@ -15,8 +15,8 @@ LAMMPS directory. .. note:: - You should not apply patch files to a local Git or SVN repo of - LAMMPS, only to an unpacked tarball. Use Git and SVN commands to + You should not apply patch files to a local git or SVN repo of + LAMMPS, only to an unpacked tarball. Use git and SVN commands to update repo versions of LAMMPS. Here are the steps to apply a patch file. Note that if your version @@ -33,9 +33,9 @@ up to date. LAMMPS directory, where the redirected file is the name of the patch file. - .. parsed-literal:: + .. code-block:: bash - patch -bp1 < patch.12Dec16 + $ patch -bp1 < patch.12Dec16 * A list of updated files print out to the screen. The -b switch creates backup files of your originals (e.g. src/force.cpp.orig), so @@ -47,10 +47,10 @@ up to date. command removes deprecated src files if any were removed by the patch from package sub-directories. - .. parsed-literal:: + .. code-block:: bash - make purge - make package-update + $ make purge + $ make package-update * Re-build LAMMPS via the "make" command. diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index ec2cb9a1de..1b04d8ac93 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -9,7 +9,6 @@ of the `LAMMPS website `_. .. _older: http://lammps.sandia.gov/tars .. _lws: http://lammps.sandia.gov - You have two choices of tarballs, either the most recent stable release or the most current patch release. Stable releases occur a few times per year, and undergo more testing before release. Patch @@ -25,27 +24,23 @@ Older versions of LAMMPS can also be downloaded from `this page `_. Once you have a tarball, unzip and untar it with the following command: +.. code-block:: bash -.. parsed-literal:: - - tar -xzvf lammps\*.tar.gz + $ tar -xzvf lammps\*.tar.gz This will create a LAMMPS directory with the version date in its name, e.g. lammps-23Jun18. - ---------- - You can also download a zip file via the "Clone or download" button on the `LAMMPS GitHub site `_. The file name will be lammps-master.zip which can be unzipped with the following command, to create a lammps-master dir: +.. code-block:: bash -.. parsed-literal:: - - unzip lammps\*.zip + $ unzip lammps\*.zip This version is the most up-to-date LAMMPS development version. It will have the date of the most recent patch release (see the file @@ -55,9 +50,6 @@ the next patch release tarball. .. _git: https://github.com/lammps/lammps - - - ---------- diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst index 53cbe1bdf3..6e0c85a6be 100644 --- a/doc/src/Intro_nonfeatures.rst +++ b/doc/src/Intro_nonfeatures.rst @@ -14,8 +14,8 @@ Specifically, LAMMPS was not conceived and designed for: * visualize your MD simulation interactively * plot your output data -Although over the years these limitations have been somewhat -reduced through features added to LAMMPS or external tools +Over the years some of these limitations have been reduced or +removed, through features added to LAMMPS or external tools that either closely interface with LAMMPS or extend LAMMPS. Here are suggestions on how to perform these tasks: From 4ff0279bde019d483069f0b83b3d160b79814e88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 05:49:30 -0500 Subject: [PATCH 092/187] remove references and docs about using subversion to download LAMMPS --- doc/src/Build_package.rst | 2 +- doc/src/Howto_github.rst | 2 +- doc/src/Install.rst | 1 - doc/src/Install_patch.rst | 12 ++--- doc/src/Install_svn.rst | 97 --------------------------------------- doc/src/Manual_build.rst | 2 +- 6 files changed, 9 insertions(+), 107 deletions(-) delete mode 100644 doc/src/Install_svn.rst diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index bd391c5655..cd178161b3 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -122,7 +122,7 @@ are already included. Likewise, if a package is excluded, other files dependent on that package are also excluded. When you download a LAMMPS tarball or download LAMMPS source files -from the Git or SVN repositories, no packages are pre-installed in the +from the git repository, no packages are pre-installed in the src directory. .. note:: diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 9b9959d202..dcb020873e 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -12,7 +12,7 @@ changes or additions you have made to LAMMPS into the official LAMMPS distribution. It uses the process of updating this very tutorial as an example to describe the individual steps and options. You need to be familiar with git and you may want to have a look at the -`Git book `_ to reacquaint yourself with some +`git book `_ to reacquaint yourself with some of the more advanced git features used below. As of fall 2016, submitting contributions to LAMMPS via pull requests diff --git a/doc/src/Install.rst b/doc/src/Install.rst index 9f744ff05f..b2d72d61c8 100644 --- a/doc/src/Install.rst +++ b/doc/src/Install.rst @@ -19,7 +19,6 @@ need the source code. Install_tarball Install_git - Install_svn Install_patch These are the files and sub-directories in the LAMMPS distribution: diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst index 73722e48a1..9c06633f2c 100644 --- a/doc/src/Install_patch.rst +++ b/doc/src/Install_patch.rst @@ -2,9 +2,9 @@ Applying patches ================ It is easy to stay current with the most recent LAMMPS patch releases -if you use git or SVN to track LAMMPS development. Instructions for -how to stay current are on the :doc:`Install git ` and -:doc:`Install svn ` doc pages. +if you use git to track the LAMMPS development. Instructions for +how to stay current are on the +:doc:`Download the LAMMPS source with git ` page. If you prefer to download a tarball, as described on the :doc:`Install git ` doc page, you can stay current by downloading "patch files" when new patch releases are made. A link to @@ -15,9 +15,9 @@ LAMMPS directory. .. note:: - You should not apply patch files to a local git or SVN repo of - LAMMPS, only to an unpacked tarball. Use git and SVN commands to - update repo versions of LAMMPS. + You should not apply patch files to a local git checkout of + LAMMPS, only to an unpacked tarball. Use git commands to + update such a version of the LAMMPS source code. Here are the steps to apply a patch file. Note that if your version of LAMMPS is several patch releases behind, you need to apply all the diff --git a/doc/src/Install_svn.rst b/doc/src/Install_svn.rst deleted file mode 100644 index 6103ba5ea5..0000000000 --- a/doc/src/Install_svn.rst +++ /dev/null @@ -1,97 +0,0 @@ -Download source via SVN -======================= - -.. warning:: - - As of Oct 2016, SVN support is now implemented via a - git-to-subversion interface service on GitHub and no longer through a - mirror of the internal SVN repository at Sandia. - -You must have the `Subversion (SVN) client software `_ installed on -your system to communicate with the Git server in this mode. - -.. _svn: http://subversion.apache.org - - - -You can follow LAMMPS development on 3 different SVN branches: - -* **stable** : this branch is updated with every stable release -* **unstable** : this branch is updated with every patch release -* **master** : this branch continuously follows ongoing development - -The corresponding command lines to do an initial checkout are as -follows. (Note that unlike Git, you must perform a separate checkout -into a unique directory for each of the 3 branches.) - - -.. parsed-literal:: - - svn checkout https://github.com/lammps/lammps.git/branches/unstable mylammps - svn checkout https://github.com/lammps/lammps.git/branches/stable mylammps - svn checkout https://github.com/lammps/lammps.git/trunk mylammps - -where "mylammps" is the name of the directory you wish to create on -your machine. - -Once the command completes, your directory will contain the same files -as if you unpacked a current LAMMPS tarball, with the exception, that -the HTML documentation files are not included. They can be fetched -from the LAMMPS website by typing "make fetch" in the doc directory. -Or they can be generated from the content provided in doc/src by -typing "make html" from the doc directory. - -After initial checkout, as bug fixes and new features are added to -LAMMPS, as listed on :doc:`this page `, you can stay -up-to-date by typing the following SVN commands from within the -"mylammps" directory: - - -.. parsed-literal:: - - svn update - -You can also check if there are any updates by typing: - - -.. parsed-literal:: - - svn -qu status - -Doing an "update" will not change any files you have added to the -LAMMPS directory structure. It will also not change any existing -LAMMPS files you have edited, unless those files have changed in the -repository. In that case, SVN will attempt to merge the new -repository file with your version of the file and tell you if there -are any conflicts. See the SVN documentation for details. - -Please refer to the `subversion client support help pages on GitHub `_ -if you want to use advanced features like accessing particular -previous release versions via tags. - -Once you have updated your local files with an "svn update" (or "svn -co"), you still need to re-build LAMMPS if any source files have -changed. To do this, you should cd to the src directory and type: - - -.. parsed-literal:: - - make purge # remove any deprecated src files - make package-update # sync package files with src files - make foo # re-build for your machine (mpi, serial, etc) - -just as described on the :doc:`Install patch ` doc page, -after a patch has been installed. - -.. warning:: - - If you wish to edit/change a source file that is from a package, you - should edit the version of the file inside the package sub-directory - with src, then re-install the package. The version in the src - directory is merely a copy and will be wiped out if you type "make - package-update". - -The LAMMPS GitHub project is managed by Christoph Junghans (LANL, -junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at -gmail.com) and Richard Berger (Temple U, richard.berger at -temple.edu). diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 0212b77452..63e6f3c144 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -19,7 +19,7 @@ sub-directories and optionally 2 PDF files and 2 e-book format files: If you downloaded LAMMPS as a tarball from the web site, all these directories and files should be included. -If you downloaded LAMMPS from the public SVN or Git repositories, then +If you downloaded LAMMPS from the public git repository, then the HTML and PDF files are not included. Instead you need to create them, in one of two ways: From 09ef55ac26ddd0f7afb2e9979a81c1054500cba6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 06:14:39 -0500 Subject: [PATCH 093/187] include small logo image in navigation bar. update copyright date --- doc/lammps-logo.png | 1 + doc/utils/sphinx-config/conf.py | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) create mode 120000 doc/lammps-logo.png diff --git a/doc/lammps-logo.png b/doc/lammps-logo.png new file mode 120000 index 0000000000..c651571a78 --- /dev/null +++ b/doc/lammps-logo.png @@ -0,0 +1 @@ +src/JPG/lammps-logo.png \ No newline at end of file diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 3e16963f01..5f5642a622 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -60,7 +60,7 @@ master_doc = 'Manual' # General information about the project. project = 'LAMMPS' -copyright = '2013 Sandia Corporation' +copyright = '2003-2020 Sandia Corporation' def get_lammps_version(): import os @@ -142,7 +142,7 @@ html_title = "LAMMPS documentation" # The name of an image file (relative to this directory) to place at the top # of the sidebar. -#html_logo = None +html_logo = 'lammps-logo.png' # The name of an image file (within the static path) to use as favicon of the # docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 From a915397668d17106242e29b5f9530bd8e4fde09b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 06:14:52 -0500 Subject: [PATCH 094/187] more code-blocks --- doc/src/Howto_github.rst | 32 +++++++++++++++----------------- 1 file changed, 15 insertions(+), 17 deletions(-) diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index dcb020873e..86ba686cfb 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -3,10 +3,8 @@ LAMMPS GitHub tutorial **written by Stefan Paquay** - ---------- - This document describes the process of how to use GitHub to integrate changes or additions you have made to LAMMPS into the official LAMMPS distribution. It uses the process of updating this very tutorial as @@ -84,14 +82,14 @@ First of all, create a clone of your version on github on your local machine via HTTPS: -.. parsed-literal:: +.. code-block:: bash $ git clone https://github.com//lammps.git or, if you have set up your GitHub account for using SSH keys, via SSH: -.. parsed-literal:: +.. code-block:: bash $ git clone git@github.com:/lammps.git @@ -111,7 +109,7 @@ To pull changes from upstream into this copy, you can go to the directory and use git pull: -.. parsed-literal:: +.. code-block:: bash $ cd mylammps $ git checkout master @@ -120,7 +118,7 @@ and use git pull: You can also add this URL as a remote: -.. parsed-literal:: +.. code-block:: bash $ git remote add lammps_upstream https://www.github.com/lammps/lammps @@ -130,7 +128,7 @@ workflow that updated this tutorial, and hence we will call the branch "github-tutorial-update": -.. parsed-literal:: +.. code-block:: bash $ git checkout -b github-tutorial-update master @@ -143,7 +141,7 @@ unrelated feature, you should switch branches! After everything is done, add the files to the branch and commit them: -.. parsed-literal:: +.. code-block:: bash $ git add doc/src/Howto_github.txt $ git add doc/src/JPG/tutorial\*.png @@ -167,14 +165,14 @@ After adding all files, the change set can be committed with some useful message that explains the change. -.. parsed-literal:: +.. code-block:: bash $ git commit -m 'Finally updated the github tutorial' After the commit, the changes can be pushed to the same branch on GitHub: -.. parsed-literal:: +.. code-block:: bash $ git push @@ -183,7 +181,7 @@ not configured anything. If your local branch is not present on GitHub yet, it will ask you to add it by running -.. parsed-literal:: +.. code-block:: bash $ git push --set-upstream origin github-tutorial-update @@ -194,14 +192,14 @@ If you want to make really sure you push to the right repository (which is good practice), you can provide it explicitly: -.. parsed-literal:: +.. code-block:: bash $ git push origin or using an explicit URL: -.. parsed-literal:: +.. code-block:: bash $ git push git@github.com:Pakketeretet2/lammps.git @@ -410,7 +408,7 @@ Now, since in the meantime our local text for the tutorial also changed, we need to pull Axel's change back into our branch, and merge them: -.. parsed-literal:: +.. code-block:: bash $ git add Howto_github.txt $ git add JPG/tutorial_reverse_pull_request\*.png @@ -427,7 +425,7 @@ branch is now perfect as far as we are concerned, so we are going to commit and push again: -.. parsed-literal:: +.. code-block:: bash $ git add Howto_github.txt $ git add JPG/tutorial_reverse_pull_request6.png @@ -458,7 +456,7 @@ keep it a bit more tidy. Note that you first have to switch to another branch! -.. parsed-literal:: +.. code-block:: bash $ git checkout master $ git pull master @@ -474,7 +472,7 @@ Finally, if you delete the branch locally, you might want to push this to your remote(s) as well: -.. parsed-literal:: +.. code-block:: bash $ git push origin :github-tutorial-update From 44a54324c1b475d4ff8e27311310d78044285b81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 07:40:31 -0500 Subject: [PATCH 095/187] more typesetting updates --- doc/src/Build_extras.rst | 189 ++++++++++++++++++++++----------------- doc/src/Manual_build.rst | 14 +-- doc/src/Run_basics.rst | 66 +++++++------- doc/src/Run_options.rst | 13 ++- 4 files changed, 153 insertions(+), 129 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index c73cd6508c..74c4e71dbd 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -7,8 +7,13 @@ in addition to: .. code-block:: bash - -D PKG_NAME=yes # CMake - make yes-name # make + $ cmake -D PKG_NAME=yes + +or + +.. code-block:: bash + + $ make yes-name as described on the :doc:`Build\_package ` doc page. @@ -20,18 +25,35 @@ You may need to tell LAMMPS where it is found on your system. This is the list of packages that may require additional steps. -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ -| :ref:`COMPRESS ` | :ref:`GPU ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`LATTE ` | :ref:`MESSAGE ` | -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ -| :ref:`MSCG ` | :ref:`OPT ` | :ref:`POEMS ` | :ref:`PYTHON ` | :ref:`VORONOI ` | :ref:`USER-ADIOS ` | -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ -| :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-MOLFILE ` | -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ -| :ref:`USER-NETCDF ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | :ref:`USER-QUIP ` | :ref:`USER-SCAFACOS ` | -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ -| :ref:`USER-SMD ` | :ref:`USER-VTK ` | | | | | -+----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +.. table_from_list:: + :columns: 6 + * :ref:`COMPRESS ` + * :ref:`GPU ` + * :ref:`KIM ` + * :ref:`KOKKOS ` + * :ref:`LATTE ` + * :ref:`MESSAGE ` + * :ref:`MSCG ` + * :ref:`OPT ` + * :ref:`POEMS ` + * :ref:`PYTHON ` + * :ref:`VORONOI ` + * :ref:`USER-ADIOS ` + * :ref:`USER-ATC ` + * :ref:`USER-AWPMD ` + * :ref:`USER-COLVARS ` + * :ref:`USER-H5MD ` + * :ref:`USER-INTEL ` + * :ref:`USER-MOLFILE ` + * :ref:`USER-NETCDF ` + * :ref:`USER-PLUMED ` + * :ref:`USER-OMP ` + * :ref:`USER-QMMM ` + * :ref:`USER-QUIP ` + * :ref:`USER-SCAFACOS ` + * :ref:`USER-SMD ` + * :ref:`USER-VTK ` ---------- @@ -127,10 +149,10 @@ script with the specified args: .. code-block:: bash - make lib-gpu # print help message - make lib-gpu args="-b" # build GPU library with default Makefile.linux - make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision - make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + $ make lib-gpu # print help message + $ make lib-gpu args="-b" # build GPU library with default Makefile.linux + $ make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision + $ make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi Note that this procedure starts with a Makefile.machine in lib/gpu, as specified by the "-m" switch. For your convenience, machine makefiles @@ -181,7 +203,8 @@ use with LAMMPS. If you want to use the :doc:`kim_query ` command, you also need to have libcurl installed with the matching development headers and the curl-config tool. -See `Obtaining KIM Models `_ to +See the `Obtaining KIM Models `_ +web page to learn how to install a pre-build binary of the OpenKIM Repository of Models. See the list of all KIM models here: https://openkim.org/browse/models @@ -231,13 +254,13 @@ invoke the lib/kim/Install.py script with the specified args. .. code-block:: bash - make lib-kim # print help message - make lib-kim args="-b " # (re-)install KIM API lib with only example models - make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model - make lib-kim args="-b -a everything" # install KIM API lib with all models - make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver - make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location - make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver + $ make lib-kim # print help message + $ make lib-kim args="-b " # (re-)install KIM API lib with only example models + $ make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model + $ make lib-kim args="-b -a everything" # install KIM API lib with all models + $ make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver + $ make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location + $ make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver Settings for OpenKIM web queries discussed above need to be applied by adding them to the LMP\_INC variable through editing the Makefile.machine you are @@ -410,10 +433,10 @@ args: .. code-block:: bash - make lib-latte # print help message - make lib-latte args="-b" # download and build in lib/latte/LATTE-master - make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte - make lib-latte args="-b -m gfortran" # download and build in lib/latte and + $ make lib-latte # print help message + $ make lib-latte args="-b" # download and build in lib/latte/LATTE-master + $ make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte + $ make lib-latte args="-b -m gfortran" # download and build in lib/latte and # copy Makefile.lammps.gfortran to Makefile.lammps Note that 3 symbolic (soft) links, "includelink" and "liblink" and @@ -455,9 +478,9 @@ simply invoke the lib/message/Install.py script with the specified args: .. code-block:: bash - make lib-message # print help message - make lib-message args="-m -z" # build with MPI and socket (ZMQ) support - make lib-message args="-s" # build as serial lib with no ZMQ support + $ make lib-message # print help message + $ make lib-message args="-m -z" # build with MPI and socket (ZMQ) support + $ make lib-message args="-s" # build as serial lib with no ZMQ support The build should produce two files: lib/message/cslib/src/libmessage.a and lib/message/Makefile.lammps. The latter is copied from an @@ -505,12 +528,12 @@ invoke the lib/mscg/Install.py script with the specified args: .. code-block:: bash - make lib-mscg # print help message - make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master + $ make lib-mscg # print help message + $ make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master # with the settings compatible with "make serial" - make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master + $ make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master # with the settings compatible with "make mpi" - make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release + $ make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release Note that 2 symbolic (soft) links, "includelink" and "liblink", will be created in lib/mscg to point to the MS-CG src/installation dir. @@ -561,10 +584,10 @@ lib/poems/Install.py script with the specified args: .. code-block:: bash - make lib-poems # print help message - make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - make lib-poems args="-m icc" # build with Intel icc compiler + $ make lib-poems # print help message + $ make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + $ make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + $ make lib-poems args="-m icc" # build with Intel icc compiler The build should produce two files: lib/poems/libpoems.a and lib/poems/Makefile.lammps. The latter is copied from an existing @@ -651,10 +674,10 @@ args: .. code-block:: bash - make lib-voronoi # print help message - make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- - make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ - make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + $ make lib-voronoi # print help message + $ make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- + $ make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ + $ make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 Note that 2 symbolic (soft) links, "includelink" and "liblink", are created in lib/voronoi to point to the Voro++ src dir. When LAMMPS @@ -692,14 +715,14 @@ Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software .. code-block:: bash - make yes-user-adios + $ make yes-user-adios otherwise, set ADIOS2\_DIR environment variable when turning on the package: .. code-block:: bash - ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed + $ ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed ---------- @@ -728,10 +751,10 @@ lib/atc/Install.py script with the specified args: .. code-block:: bash - make lib-atc # print help message - make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-atc args="-m icc" # build with Intel icc compiler + $ make lib-atc # print help message + $ make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + $ make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + $ make lib-atc args="-m icc" # build with Intel icc compiler The build should produce two files: lib/atc/libatc.a and lib/atc/Makefile.lammps. The latter is copied from an existing @@ -750,10 +773,10 @@ lib/linalg with a command like these: .. code-block:: bash - make lib-linalg # print help message - make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") - make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") - make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + $ make lib-linalg # print help message + $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler ---------- @@ -779,10 +802,10 @@ lib/awpmd/Install.py script with the specified args: .. code-block:: bash - make lib-awpmd # print help message - make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-awpmd args="-m icc" # build with Intel icc compiler + $ make lib-awpmd # print help message + $ make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + $ make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + $ make lib-awpmd args="-m icc" # build with Intel icc compiler The build should produce two files: lib/awpmd/libawpmd.a and lib/awpmd/Makefile.lammps. The latter is copied from an existing @@ -801,10 +824,10 @@ library in lib/linalg with a command like these: .. code-block:: bash - make lib-linalg # print help message - make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") - make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") - make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + $ make lib-linalg # print help message + $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler ---------- @@ -853,10 +876,10 @@ the specified args: .. code-block:: bash - make lib-colvars # print help message - make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled + $ make lib-colvars # print help message + $ make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + $ make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + $ make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled The "machine" argument of the "-m" flag is used to find a Makefile.machine to use as build recipe. If it does not already exist in lib/colvars, it will be @@ -867,8 +890,8 @@ Optional flags may be specified as environment variables: .. code-block:: bash - COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) - COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) + $ COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) + $ COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) The build should produce two files: the library lib/colvars/libcolvars.a (which also includes Lepton objects if enabled) and the specification file @@ -968,10 +991,10 @@ from the src folder through the following make args: .. code-block:: bash - make lib-plumed # print help message - make lib-plumed args="-b" # download and build PLUMED in lib/plumed/plumed2 - make lib-plumed args="-p $HOME/.local" # use existing PLUMED installation in $HOME/.local - make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installation in + $ make lib-plumed # print help message + $ make lib-plumed args="-b" # download and build PLUMED in lib/plumed/plumed2 + $ make lib-plumed args="-p $HOME/.local" # use existing PLUMED installation in $HOME/.local + $ make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installation in # /usr/local and use shared linkage mode Note that 2 symbolic (soft) links, "includelink" and "liblink" are @@ -984,8 +1007,8 @@ package and compile LAMMPS in the usual manner: .. code-block:: bash - make yes-user-plumed - make machine + $ make yes-user-plumed + $ make machine Once this compilation completes you should be able to run LAMMPS in the usual way. For shared linkage mode, libplumed.so must be found by the @@ -1035,8 +1058,8 @@ lib/h5md/Install.py script with the specified args: .. code-block:: bash - make lib-h5md # print help message - make lib-h5md args="-m h5cc" # build with h5cc compiler + $ make lib-h5md # print help message + $ make lib-h5md args="-m h5cc" # build with h5cc compiler The build should produce two files: lib/h5md/libch5md.a and lib/h5md/Makefile.lammps. The latter is copied from an existing @@ -1264,10 +1287,10 @@ lib/qmmm/Install.py script with the specified args: .. code-block:: bash - make lib-qmmm # print help message - make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") - make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") - make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler + $ make lib-qmmm # print help message + $ make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") + $ make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") + $ make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler The build should produce two files: lib/qmmm/libqmmm.a and lib/qmmm/Makefile.lammps. The latter is copied from an existing @@ -1402,9 +1425,9 @@ the lib/smd/Install.py script with the specified args: .. code-block:: bash - make lib-smd # print help message - make lib-smd args="-b" # download to lib/smd/eigen3 - make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 + $ make lib-smd # print help message + $ make lib-smd args="-b" # download to lib/smd/eigen3 + $ make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 Note that a symbolic (soft) link named "includelink" is created in lib/smd to point to the Eigen dir. When LAMMPS builds it will use diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 63e6f3c144..ce13033a5a 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -19,9 +19,9 @@ sub-directories and optionally 2 PDF files and 2 e-book format files: If you downloaded LAMMPS as a tarball from the web site, all these directories and files should be included. -If you downloaded LAMMPS from the public git repository, then -the HTML and PDF files are not included. Instead you need to create -them, in one of two ways: +If you downloaded LAMMPS from the public git repository, then the HTML +and PDF files are not included. Instead you need to create them, in one +of two ways: a. You can "fetch" the current HTML and PDF files from the LAMMPS web site. Just type "make fetch". This should download a html\_www @@ -41,10 +41,10 @@ b. You can build the HTML and PDF files yourself, by typing "make html" be able to view the math offline, some extra data and javascript code needs to be downloaded and the HTML generation needs to be changed to reference them. When typing "make html-offline" this is done - automatically. Same as for the sphinx tool, this download is - required only once. After that also the processing of the - documentation can be done without internet access. To generate the - PDF version of the manual, additionally the PDFLaTeX software and + automatically. Same as for the sphinx tool and its extensions, this + download is required only once. After that also the processing of + the documentation can be done without internet access. To generate + the PDF version of the manual, additionally the PDFLaTeX software and several LaTeX packages are required. ---------- diff --git a/doc/src/Run_basics.rst b/doc/src/Run_basics.rst index 72b966c832..53acb9096f 100644 --- a/doc/src/Run_basics.rst +++ b/doc/src/Run_basics.rst @@ -1,25 +1,25 @@ Basics of running LAMMPS ======================== -LAMMPS is run from the command line, reading commands from a -file via the -in command line flag, or from standard input. +LAMMPS is run from the command line, reading commands from a file via +the -in command line flag, or from standard input. Using the "-in in.file" variant is recommended: -.. parsed-literal:: +.. code-block:: bash - lmp_serial < in.file - lmp_serial -in in.file - /path/to/lammps/src/lmp_serial < in.file - mpirun -np 4 lmp_mpi -in in.file - mpirun -np 8 /path/to//lammps/src/lmp_mpi -in in.file - mpirun -np 6 /usr/local/bin/lmp -in in.file + $ lmp_serial -in in.file + $ lmp_serial < in.file + $ /path/to/lammps/src/lmp_serial -i in.file + $ mpirun -np 4 lmp_mpi -in in.file + $ mpirun -np 8 /path/to//lammps/src/lmp_mpi -in in.file + $ mpirun -np 6 /usr/local/bin/lmp -in in.file -You normally run the LAMMPS command in the directory where your -input script is located. That is also where output files are -produced by default, unless you provide specific other paths in -your input script or on the command line. As in some of the -examples above, the LAMMPS executable itself can be placed elsewhere. +You normally run the LAMMPS command in the directory where your input +script is located. That is also where output files are produced by +default, unless you provide specific other paths in your input script or +on the command line. As in some of the examples above, the LAMMPS +executable itself can be placed elsewhere. .. note:: @@ -27,7 +27,8 @@ examples above, the LAMMPS executable itself can be placed elsewhere. in parallel with mpirun; for those systems the -in form is required. As LAMMPS runs it prints info to the screen and a logfile named -log.lammps. More info about output is given on the :doc:`Run output ` doc page. +*log.lammps*\ . More info about output is given on the +:doc:`Run output ` doc page. If LAMMPS encounters errors in the input script or while running a simulation it will print an ERROR message and stop or a WARNING @@ -35,26 +36,27 @@ message and continue. See the :doc:`Errors ` doc page for a discussion of the various kinds of errors LAMMPS can or can't detect, a list of all ERROR and WARNING messages, and what to do about them. - ---------- - -LAMMPS can run the same problem on any number of processors, including -a single processor. In theory you should get identical answers on any +LAMMPS can run the same problem on any number of processors, including a +single processor. In theory you should get identical answers on any number of processors and on any machine. In practice, numerical -round-off can cause slight differences and eventual divergence of -molecular dynamics phase space trajectories. See the :doc:`Errors common ` doc page for discussion of this. +round-off due to using floating-point math can cause slight differences +and an eventual divergence of molecular dynamics trajectories. See the +:doc:`Errors common ` doc page for discussion of this. -LAMMPS can run as large a problem as will fit in the physical memory -of one or more processors. If you run out of memory, you must run on -more processors or define a smaller problem. +LAMMPS can run as large a problem as will fit in the physical memory of +one or more processors. If you run out of memory, you must run on more +processors or define a smaller problem. The amount of memory needed and +how well it can be distributed across processors may vary based +on the models and settings and commands used. If you run LAMMPS in parallel via mpirun, you should be aware of the -:doc:`processors ` command which controls how MPI tasks are -mapped to the simulation box, as well as mpirun options that control -how MPI tasks are assigned to physical cores of the node(s) of the -machine you are running on. These settings can improve performance, -though the defaults are often adequate. +:doc:`processors ` command, which controls how MPI tasks are +mapped to the simulation box, as well as mpirun options that control how +MPI tasks are assigned to physical cores of the node(s) of the machine +you are running on. These settings can improve performance, though the +defaults are often adequate. For example, it is often important to bind MPI tasks (processes) to physical cores (processor affinity), so that the operating system does @@ -67,10 +69,10 @@ can set the number of threads per MPI task via the environment variable OMP\_NUM\_THREADS, before you launch LAMMPS: -.. parsed-literal:: +.. code-block:: bash - export OMP_NUM_THREADS=2 # bash - setenv OMP_NUM_THREADS 2 # csh or tcsh + $ export OMP_NUM_THREADS=2 # bash + $ setenv OMP_NUM_THREADS 2 # csh or tcsh This can also be done via the :doc:`package ` command or via the :doc:`-pk command-line switch ` which invokes the diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 14bddd58fc..8ae558df24 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -26,10 +26,10 @@ letter abbreviation can be used: For example, the lmp\_mpi executable might be launched as follows: -.. parsed-literal:: +.. code-block:: bash - mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy - mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy + $ mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy + $ mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy ---------- @@ -438,7 +438,7 @@ is the same operation as if the following 2-line input script were run: -.. parsed-literal:: +.. code-block:: LAMMPS read_restart restartfile [remap] write_data datafile keyword value ... @@ -483,7 +483,7 @@ is the same operation as if the following 2-line input script were run: -.. parsed-literal:: +.. code-block:: LAMMPS read_restart restartfile [remap] write_dump group-ID dumpstyle dumpfile arg1 arg2 ... @@ -506,8 +506,7 @@ dump file to still be produced. The syntax following restartfile (or remap), namely - -.. parsed-literal:: +.. code-block:: LAMMPS group-ID dumpstyle dumpfile arg1 arg2 ... From 57711f0dcba834d620ece3126ee830ebc97c4bbe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 10:39:15 -0500 Subject: [PATCH 096/187] improve layout and logical structure. add references --- doc/src/Commands_category.rst | 9 ++ doc/src/Commands_parse.rst | 221 ++++++++++++++++++--------------- doc/src/Commands_structure.rst | 52 +++++--- doc/src/Intro_features.rst | 22 ++-- 4 files changed, 173 insertions(+), 131 deletions(-) diff --git a/doc/src/Commands_category.rst b/doc/src/Commands_category.rst index 6476c73bbb..00d06fed47 100644 --- a/doc/src/Commands_category.rst +++ b/doc/src/Commands_category.rst @@ -7,6 +7,7 @@ alphabetically. Style options for entries like fix, compute, pair etc. have their own pages where they are listed alphabetically. Initialization: +------------------------------ * :doc:`newton `, * :doc:`package `, @@ -15,6 +16,7 @@ Initialization: * :doc:`units ` Setup simulation box: +------------------------------ * :doc:`boundary `, * :doc:`box `, @@ -25,6 +27,7 @@ Setup simulation box: * :doc:`region ` Setup atoms: +------------------------------ * :doc:`atom_modify `, * :doc:`atom_style `, @@ -45,6 +48,7 @@ Setup atoms: * :doc:`velocity ` Force fields: +------------------------------ * :doc:`angle_coeff `, * :doc:`angle_style `, @@ -65,6 +69,7 @@ Force fields: * :doc:`special_bonds ` Settings: +------------------------------ * :doc:`comm_modify `, * :doc:`comm_style `, @@ -80,6 +85,7 @@ Settings: * :doc:`timestep ` Operations within timestepping (fixes) and diagnostics (computes): +------------------------------------------------------------------------------------------ * :doc:`compute `, * :doc:`compute_modify `, @@ -89,6 +95,7 @@ Operations within timestepping (fixes) and diagnostics (computes): * :doc:`unfix ` Output: +------------------------------ * :doc:`dump image `, * :doc:`dump movie `, @@ -105,6 +112,7 @@ Output: * :doc:`write_restart ` Actions: +------------------------------ * :doc:`minimize `, * :doc:`neb `, @@ -116,6 +124,7 @@ Actions: * :doc:`temper ` Input script control: +------------------------------ * :doc:`clear `, * :doc:`echo `, diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst index ec1c8c1e46..83e7d439ef 100644 --- a/doc/src/Commands_parse.rst +++ b/doc/src/Commands_parse.rst @@ -9,134 +9,151 @@ file names or user-chosen ID strings. Here are 6 rules for how each line in the input script is parsed by LAMMPS: -(1) If the last printable character on the line is a "&" character, -the command is assumed to continue on the next line. The next line is -concatenated to the previous line by removing the "&" character and -line break. This allows long commands to be continued across two or -more lines. See the discussion of triple quotes in (6) for how to -continue a command across multiple line without using "&" characters. +.. _one: -(2) All characters from the first "#" character onward are treated as -comment and discarded. See an exception in (6). Note that a -comment after a trailing "&" character will prevent the command from -continuing on the next line. Also note that for multi-line commands a -single leading "#" will comment out the entire command. +1. If the last printable character on the line is a "&" character, the + command is assumed to continue on the next line. The next line is + concatenated to the previous line by removing the "&" character and + line break. This allows long commands to be continued across two or + more lines. See the discussion of triple quotes in :ref:`6 ` + for how to continue a command across multiple line without using "&" + characters. -.. code-block:: LAMMPS +.. _two: - # this is a comment +2. All characters from the first "#" character onward are treated as + comment and discarded. The exception to this rule is described in + :ref:`6 `. Note that a comment after a trailing "&" character + will prevent the command from continuing on the next line. Also note + that for multi-line commands a single leading "#" will comment out + the entire command. -(3) The line is searched repeatedly for $ characters, which indicate -variables that are replaced with a text string. See an exception in -(6). + .. code-block:: LAMMPS -If the $ is followed by curly brackets, then the variable name is the -text inside the curly brackets. If no curly brackets follow the $, -then the variable name is the single character immediately following -the $. Thus ${myTemp} and $x refer to variable names "myTemp" and -"x". + # this is a comment + timestep 1.0 # this is also a comment -How the variable is converted to a text string depends on what style -of variable it is; see the :doc:`variable ` doc page for details. -It can be a variable that stores multiple text strings, and return one -of them. The returned text string can be multiple "words" (space -separated) which will then be interpreted as multiple arguments in the -input command. The variable can also store a numeric formula which -will be evaluated and its numeric result returned as a string. +.. _three: -As a special case, if the $ is followed by parenthesis, then the text -inside the parenthesis is treated as an "immediate" variable and -evaluated as an :doc:`equal-style variable `. This is a way -to use numeric formulas in an input script without having to assign -them to variable names. For example, these 3 input script lines: +3. The line is searched repeatedly for $ characters, which indicate + variables that are replaced with a text string. The exception to + this rule is described in :ref:`6 `. + + If the $ is followed by text in curly brackets '{}', then the + variable name is the text inside the curly brackets. If no curly + brackets follow the $, then the variable name is the single character + immediately following the $. Thus ${myTemp} and $x refer to variables + named "myTemp" and "x", while "$xx" will be interpreted as a variable + named "x" followed by an "x" character. + + How the variable is converted to a text string depends on what style + of variable it is; see the :doc:`variable ` doc page for + details. It can be a variable that stores multiple text strings, and + return one of them. The returned text string can be multiple "words" + (space separated) which will then be interpreted as multiple + arguments in the input command. The variable can also store a + numeric formula which will be evaluated and its numeric result + returned as a string. + + As a special case, if the $ is followed by parenthesis "()", then the + text inside the parenthesis is treated as an "immediate" variable and + evaluated as an :doc:`equal-style variable `. This is a + way to use numeric formulas in an input script without having to + assign them to variable names. For example, these 3 input script + lines: + + .. code-block:: LAMMPS + + variable X equal (xlo+xhi)/2+sqrt(v_area) + region 1 block $X 2 INF INF EDGE EDGE + variable X delete + + can be replaced by: + + .. code-block:: LAMMPS + + region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE + + so that you do not have to define (or discard) a temporary variable, + "X" in this case. + + Additionally, the "immediate" variable expression may be followed by + a colon, followed by a C-style format string, e.g. ":%f" or ":%.10g". + The format string must be appropriate for a double-precision + floating-point value. The format string is used to output the result + of the variable expression evaluation. If a format string is not + specified a high-precision "%.20g" is used as the default. + + This can be useful for formatting print output to a desired precision: -.. code-block:: LAMMPS + .. code-block:: LAMMPS - variable X equal (xlo+xhi)/2+sqrt(v_area) - region 1 block $X 2 INF INF EDGE EDGE - variable X delete + print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" -can be replaced by + Note that neither the curly-bracket or immediate form of variables + can contain nested $ characters for other variables to substitute + for. Thus you may **NOT** do this: + .. code-block:: LAMMPS -.. code-block:: LAMMPS + variable a equal 2 + variable b2 equal 4 + print "B2 = ${b$a}" - region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE + Nor can you specify an expression like "$($x-1.0)" for an immediate + variable, but you could use $(v\_x-1.0), since the latter is valid + syntax for an :doc:`equal-style variable `. -so that you do not have to define (or discard) a temporary variable X. + See the :doc:`variable ` command for more details of how + strings are assigned to variables and evaluated, and how they can + be used in input script commands. -Additionally, the "immediate" variable expression may be followed by a -colon, followed by a C-style format string, e.g. ":%f" or ":%.10g". -The format string must be appropriate for a double-precision -floating-point value. The format string is used to output the result -of the variable expression evaluation. If a format string is not -specified a high-precision "%.20g" is used as the default. +.. _four: -This can be useful for formatting print output to a desired precision: +4. The line is broken into "words" separated by white-space (tabs, + spaces). Note that words can thus contain letters, digits, + underscores, or punctuation characters. +.. _five: + +5. The first word is the command name. All successive words in the line + are arguments. -.. code-block:: LAMMPS +.. _six: - print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" +6. If you want text with spaces to be treated as a single argument, it + can be enclosed in either single or double or triple quotes. A long + single argument enclosed in single or double quotes can span multiple + lines if the "&" character is used, as described above. When the + lines are concatenated together (and the "&" characters and line + breaks removed), the text will become a single line. If you want + multiple lines of an argument to retain their line breaks, the text + can be enclosed in triple quotes, in which case "&" characters are + not needed. For example: -Note that neither the curly-bracket or immediate form of variables can -contain nested $ characters for other variables to substitute for. -Thus you cannot do this: + .. code-block:: LAMMPS - -.. code-block:: LAMMPS - - variable a equal 2 - variable b2 equal 4 - print "B2 = ${b$a}" - -Nor can you specify this $($x-1.0) for an immediate variable, but -you could use $(v\_x-1.0), since the latter is valid syntax for an -:doc:`equal-style variable `. - -See the :doc:`variable ` command for more details of how -strings are assigned to variables and evaluated, and how they can be -used in input script commands. - -(4) The line is broken into "words" separated by white-space (tabs, -spaces). Note that words can thus contain letters, digits, -underscores, or punctuation characters. - -(5) The first word is the command name. All successive words in the -line are arguments. - -(6) If you want text with spaces to be treated as a single argument, -it can be enclosed in either single or double or triple quotes. A -long single argument enclosed in single or double quotes can span -multiple lines if the "&" character is used, as described above. When -the lines are concatenated together (and the "&" characters and line -breaks removed), the text will become a single line. If you want -multiple lines of an argument to retain their line breaks, the text -can be enclosed in triple quotes, in which case "&" characters are not -needed. For example: - - -.. code-block:: LAMMPS - - print "Volume = $v" - print 'Volume = $v' - if "${steps} > 1000" then quit - variable a string "red green blue & + print "Volume = $v" + print 'Volume = $v' + if "${steps} > 1000" then quit + variable a string "red green blue & purple orange cyan" - print """ - System volume = $v - System temperature = $t - """ + print """ + System volume = $v + System temperature = $t + """ -In each case, the single, double, or triple quotes are removed when -the single argument they enclose is stored internally. + In each case, the single, double, or triple quotes are removed when + the single argument they enclose is stored internally. -See the :doc:`dump modify format `, :doc:`print `, -:doc:`if `, and :doc:`python ` commands for examples. + See the :doc:`dump modify format `, :doc:`print + `, :doc:`if `, and :doc:`python ` commands for + examples. -A "#" or "$" character that is between quotes will not be treated as a -comment indicator in (2) or substituted for as a variable in (3). + A "#" or "$" character that is between quotes will not be treated as + a comment indicator in :ref:`2 ` or substituted for as a + variable in :ref:`3 `. .. note:: diff --git a/doc/src/Commands_structure.rst b/doc/src/Commands_structure.rst index cd96007bf2..4ffd95e6fc 100644 --- a/doc/src/Commands_structure.rst +++ b/doc/src/Commands_structure.rst @@ -8,17 +8,20 @@ page. A LAMMPS input script typically has 4 parts: -1. Initialization -2. Atom definition -3. Settings -4. Run a simulation +1. :ref:`Initialization ` +2. :ref:`System definition ` +3. :ref:`Settings ` +4. :ref:`Run a simulation ` The last 2 parts can be repeated as many times as desired. I.e. run a simulation, change some settings, run some more, etc. Each of the 4 parts is now described in more detail. Remember that almost all commands need only be used if a non-default value is desired. -(1) Initialization +.. _init: + +Initialization +------------------------------ Set parameters that need to be defined before atoms are created or read-in from a file. @@ -34,23 +37,33 @@ commands tell LAMMPS what kinds of force fields are being used: :doc:`angle_style `, :doc:`dihedral_style `, :doc:`improper_style `. -(2) Atom definition +.. _system: -There are 3 ways to define atoms in LAMMPS. Read them in from a data -or restart file via the :doc:`read_data ` or -:doc:`read_restart ` commands. These files can contain -molecular topology information. Or create atoms on a lattice (with no -molecular topology), using these commands: :doc:`lattice `, -:doc:`region `, :doc:`create_box `, -:doc:`create_atoms `. The entire set of atoms can be -duplicated to make a larger simulation using the -:doc:`replicate ` command. +System definition +------------------------------ -(3) Settings +There are 3 ways to define the simulation cell and reserve space for +force field info and fill it with atoms in LAMMPS. Read them in from +(1) a data file or (2) a restart file via the :doc:`read_data +` or :doc:`read_restart ` commands, +respectively. These files can also contain molecular topology +information. Or (3) create a simulation cell and fill it with atoms on +a lattice (with no molecular topology), using these commands: +:doc:`lattice `, :doc:`region `, :doc:`create_box +`, :doc:`create_atoms ` or +:doc:`read_dump `. + +The entire set of atoms can be duplicated to make a larger simulation +using the :doc:`replicate ` command. + +.. _settings: + +Settings +------------------------------ Once atoms and molecular topology are defined, a variety of settings can be specified: force field coefficients, simulation parameters, -output options, etc. +output options, and more. Force field coefficients are set by these commands (they can also be set in the read-in files): :doc:`pair_coeff `, @@ -77,7 +90,10 @@ commands. Output options are set by the :doc:`thermo `, :doc:`dump `, and :doc:`restart ` commands. -(4) Run a simulation +.. _run: + +Run a simulation +------------------------------ A molecular dynamics simulation is run using the :doc:`run ` command. Energy minimization (molecular statics) is performed using diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst index 3c3419ce05..7c25a6f09b 100644 --- a/doc/src/Intro_features.rst +++ b/doc/src/Intro_features.rst @@ -4,17 +4,17 @@ LAMMPS features LAMMPS is a classical molecular dynamics (MD) code with these general classes of functionality: -* :ref:`General features ` -* :ref:`Particle and model types ` -* :ref:`Interatomic potentials (force fields) ` -* :ref:`Atom creation ` -* :ref:`Ensembles, constraints, and boundary conditions ` -* :ref:`Integrators ` -* :ref:`Diagnostics ` -* :ref:`Output ` -* :ref:`Multi-replica models ` -* :ref:`Pre- and post-processing ` -* :ref:`Specialized features (beyond MD itself) ` +1. :ref:`General features ` +2. :ref:`Particle and model types ` +3. :ref:`Interatomic potentials (force fields) ` +4. :ref:`Atom creation ` +5. :ref:`Ensembles, constraints, and boundary conditions ` +6. :ref:`Integrators ` +7. :ref:`Diagnostics ` +8. :ref:`Output ` +9. :ref:`Multi-replica models ` +10. :ref:`Pre- and post-processing ` +11. :ref:`Specialized features (beyond MD itself) ` ---------- From ffabee6ae584ccd236688d834eb0803b4639bdd1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 10:43:58 -0500 Subject: [PATCH 097/187] move logo symlink --- doc/lammps-logo.png | 1 - doc/utils/sphinx-config/lammps-logo.png | 1 + 2 files changed, 1 insertion(+), 1 deletion(-) delete mode 120000 doc/lammps-logo.png create mode 120000 doc/utils/sphinx-config/lammps-logo.png diff --git a/doc/lammps-logo.png b/doc/lammps-logo.png deleted file mode 120000 index c651571a78..0000000000 --- a/doc/lammps-logo.png +++ /dev/null @@ -1 +0,0 @@ -src/JPG/lammps-logo.png \ No newline at end of file diff --git a/doc/utils/sphinx-config/lammps-logo.png b/doc/utils/sphinx-config/lammps-logo.png new file mode 120000 index 0000000000..37d35bece1 --- /dev/null +++ b/doc/utils/sphinx-config/lammps-logo.png @@ -0,0 +1 @@ +../../src/JPG/lammps-logo.png \ No newline at end of file From e8d12885275e33c96df5012a889be7bb8f893065 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 11:46:31 -0500 Subject: [PATCH 098/187] added script to check for missing packages in package tables in manual --- doc/Makefile | 11 +++++ doc/src/Build_basics.rst | 17 ++++---- doc/src/Manual_build.rst | 27 +++++++------ doc/utils/check-packages.py | 81 +++++++++++++++++++++++++++++++++++++ 4 files changed, 115 insertions(+), 21 deletions(-) create mode 100755 doc/utils/check-packages.py diff --git a/doc/Makefile b/doc/Makefile index 124c2bea7b..f9de6760c3 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -46,6 +46,7 @@ help: @echo " clean-all reset the entire build environment" @echo " anchor_check scan for duplicate anchor labels" @echo " style_check check for complete and consistent style lists" + @echo " package_check check for complete and consistent package lists" @echo " spelling spell-check the manual" # ------------------------------------------ @@ -65,6 +66,7 @@ html: $(ANCHORCHECK) sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ rst_anchor_check src/*.rst ;\ + python utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ @@ -93,6 +95,7 @@ html-offline: $(ANCHORCHECK) $(MATHJAX) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html-offline ;\ echo "############################################" ;\ rst_anchor_check src/*.rst ;\ + python utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ @@ -158,6 +161,7 @@ pdf: $(ANCHORCHECK) sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ echo "############################################" ;\ rst_anchor_check src/*.rst ;\ + python utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ @@ -208,6 +212,13 @@ style_check : deactivate ;\ ) +package_check : + @(\ + . $(VENV)/bin/activate ;\ + python utils/check-packages.py -s ../src -d src ;\ + deactivate ;\ + ) + # ------------------------------------------ $(VENV): diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 2a940c7ea7..4788d93689 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -402,14 +402,15 @@ LAMMPS source distribution. .. code-block:: bash - make html # create HTML doc pages in html directory - make pdf # create Developer.pdf and Manual.pdf in this directory - make fetch # fetch HTML and PDF files from LAMMPS web site - make clean # remove all intermediate files - make clean-all # reset the entire doc build environment - make anchor_check # scan for duplicate anchor labels - make style_check # check for complete and consistent style lists - make spelling # spell-check the manual + make html # create HTML doc pages in html directory + make pdf # create Developer.pdf and Manual.pdf in this directory + make fetch # fetch HTML and PDF files from LAMMPS web site + make clean # remove all intermediate files + make clean-all # reset the entire doc build environment + make anchor_check # scan for duplicate anchor labels + make style_check # check for complete and consistent style lists + make package_check # check for complete and consistent package lists + make spelling # spell-check the manual Thus "make html" will create a "doc/html" directory with the HTML format diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index ce13033a5a..707f81d8da 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -58,19 +58,20 @@ the doc directory. Documentation Build Options: - make html # generate HTML in html dir using Sphinx - make html-offline # generate offline viewable HTML in html-offline dir using Sphinx - make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) - # in doc dir via htmldoc and pdflatex - make fetch # fetch HTML doc pages and 2 PDF files from web site - # as a tarball and unpack into html dir and 2 PDFs - make epub # generate LAMMPS.epub in ePUB format using Sphinx - make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert - make clean # remove intermediate RST files created by HTML build - make clean-all # remove entire build folder and any cached data - make anchor_check # check for duplicate anchor labels - make style_check # check for complete and consistent style lists - make spelling # spell-check the manual + make html # generate HTML in html dir using Sphinx + make html-offline # generate offline viewable HTML in html-offline dir using Sphinx + make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) + # in doc dir via htmldoc and pdflatex + make fetch # fetch HTML doc pages and 2 PDF files from web site + # as a tarball and unpack into html dir and 2 PDFs + make epub # generate LAMMPS.epub in ePUB format using Sphinx + make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert + make clean # remove intermediate RST files created by HTML build + make clean-all # remove entire build folder and any cached data + make anchor_check # check for duplicate anchor labels + make style_check # check for complete and consistent style lists + make package_check # check for complete and consistent package lists + make spelling # spell-check the manual ---------- diff --git a/doc/utils/check-packages.py b/doc/utils/check-packages.py new file mode 100755 index 0000000000..616aaa6814 --- /dev/null +++ b/doc/utils/check-packages.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python3 + +from __future__ import print_function +from glob import glob +from argparse import ArgumentParser +import os, re, sys + +parser = ArgumentParser(prog='check-packages.py', + description="Check package table completeness") + +parser.add_argument("-v", "--verbose", + action='store_const', + const=True, default=False, + help="Enable verbose output") + +parser.add_argument("-d", "--doc", + help="Path to LAMMPS documentation sources") +parser.add_argument("-s", "--src", + help="Path to LAMMPS sources") + +args = parser.parse_args() +verbose = args.verbose +src = args.src +doc = args.doc + +if not args.src or not args.doc: + parser.print_help() + sys.exit(1) + +if not os.path.isdir(src): + sys.exit("LAMMPS source path %s does not exist" % src) + +if not os.path.isdir(doc): + sys.exit("LAMMPS documentation source path %s does not exist" % doc) + +pkgdirs = glob(os.path.join(src, '[A-Z][A-Z]*')) +dirs = re.compile(".*/([0-9A-Z-]+)$") +user = re.compile("USER-.*") + +stdpkg = [] +usrpkg = [] + +# find package names and add to standard and user package lists. +# anything starting with at least two upper case characters, is a +# folder, and is not called 'MAKE' is a package + +for d in pkgdirs: + pkg = dirs.match(d)[1] + if not os.path.isdir(os.path.join(src,pkg)): continue + if pkg in ['DEPEND','MAKE','STUBS']: continue + if user.match(pkg): + usrpkg.append(pkg) + else: + stdpkg.append(pkg) + +print("Found %d standard and %d user packages" % (len(stdpkg),len(usrpkg))) + +counter = 0 +fp = open(os.path.join(doc,'Packages_standard.rst')) +text = fp.read() +fp.close() +matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE) +for p in stdpkg: + if not p in matches: + ++counter + print("Standard package %s missing in Packages_standard.rst" + % p) + +fp = open(os.path.join(doc,'Packages_user.rst')) +text = fp.read() +fp.close() +matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE) +for p in usrpkg: + if not p in matches: + ++counter + print("User package %s missing in Packages_user.rst" + % p) + +if counter: + print("Found %d issue(s) with package lists" % counter) + From b1757bb26ca26aaa9526674e1549295250243ea8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 13:24:23 -0500 Subject: [PATCH 099/187] make names/lables more consistent and avoid reference errors in sphinx --- doc/src/Commands_structure.rst | 4 ++-- doc/src/Howto.rst | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/src/Commands_structure.rst b/doc/src/Commands_structure.rst index 4ffd95e6fc..9b5a466340 100644 --- a/doc/src/Commands_structure.rst +++ b/doc/src/Commands_structure.rst @@ -10,7 +10,7 @@ A LAMMPS input script typically has 4 parts: 1. :ref:`Initialization ` 2. :ref:`System definition ` -3. :ref:`Settings ` +3. :ref:`Simulation settings ` 4. :ref:`Run a simulation ` The last 2 parts can be repeated as many times as desired. I.e. run a @@ -58,7 +58,7 @@ using the :doc:`replicate ` command. .. _settings: -Settings +Simulation settings ------------------------------ Once atoms and molecular topology are defined, a variety of settings diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index eb764342a0..05af2ffafc 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -42,7 +42,7 @@ Settings howto .. toctree:: - :name: settings + :name: settings_howto :maxdepth: 1 Howto_2d @@ -58,7 +58,7 @@ Analysis howto .. toctree:: - :name: analysis + :name: analysis_howto :maxdepth: 1 Howto_output @@ -74,7 +74,7 @@ Force fields howto .. toctree:: - :name: force + :name: force_howto :maxdepth: 1 Howto_bioFF @@ -87,7 +87,7 @@ Packages howto .. toctree:: - :name: packages + :name: packages_howto :maxdepth: 1 Howto_spherical From 6b79b1f9783f8f8ab791f69ca7353af53929d78a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 13:25:21 -0500 Subject: [PATCH 100/187] use table_from_list in Packages_details and check for completenes there, too --- doc/src/Packages_details.rst | 109 +++++++++++++++++++++++++--------- doc/src/Packages_standard.rst | 2 +- doc/utils/check-packages.py | 16 +++++ 3 files changed, 97 insertions(+), 30 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 37d9fe2ba3..1d4cfba7d3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -26,35 +26,86 @@ page gives those details. .. _lc: Commands_all.html -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`ASPHERE ` | :ref:`BODY ` | :ref:`CLASS2 ` | :ref:`COLLOID ` | :ref:`COMPRESS ` | :ref:`CORESHELL ` | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`DIPOLE ` | :ref:`GPU ` | :ref:`GRANULAR ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`KSPACE ` | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`LATTE ` | :ref:`MANYBODY ` | :ref:`MC ` | :ref:`MESSAGE ` | :ref:`MISC ` | :ref:`MOLECULE ` | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`MPIIO ` | :ref:`MSCG ` | :ref:`OPT ` | :ref:`PERI ` | :ref:`POEMS ` | :ref:`PYTHON ` | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`QEQ ` | :ref:`REPLICA ` | :ref:`RIGID ` | :ref:`SHOCK ` | :ref:`SNAP ` | :ref:`SPIN ` | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ -| :ref:`SRD ` | :ref:`VORONOI ` | | | | | -+------------------------------+--------------------------------+--------------------------------+------------------------------+--------------------------------+----------------------------------+ +.. table_from_list:: + :columns: 6 -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-ADIOS ` | :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-BOCS ` | :ref:`USER-CGDNA ` | :ref:`USER-CGSDK ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-COLVARS ` | :ref:`USER-DIFFRACTION ` | :ref:`USER-DPD ` | :ref:`USER-DRUDE ` | :ref:`USER-EFF ` | :ref:`USER-FEP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-LB ` | :ref:`USER-MANIFOLD ` | :ref:`USER-MEAMC ` | :ref:`USER-MESO ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-MGPT ` | :ref:`USER-MISC ` | :ref:`USER-MOFFF ` | :ref:`USER-MOLFILE ` | :ref:`USER-NETCDF ` | :ref:`USER-OMP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-PHONON ` | :ref:`USER-PLUMED ` | :ref:`USER-PTM ` | :ref:`USER-QMMM ` | :ref:`USER-QTB ` | :ref:`USER-QUIP ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-REAXC ` | :ref:`USER-SCAFACOS ` | :ref:`USER-SDPD ` | :ref:`USER-SMD ` | :ref:`USER-SMTBQ ` | :ref:`USER-SPH ` | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ -| :ref:`USER-TALLY ` | :ref:`USER-UEF ` | :ref:`USER-VTK ` | :ref:`USER-YAFF ` | | | -+----------------------------------------+------------------------------------------------+------------------------------------+------------------------------------------+--------------------------------------+------------------------------------+ + * :ref:`ASPHERE ` + * :ref:`BODY ` + * :ref:`CLASS2 ` + * :ref:`COLLOID ` + * :ref:`COMPRESS ` + * :ref:`CORESHELL ` + * :ref:`DIPOLE ` + * :ref:`GPU ` + * :ref:`GRANULAR ` + * :ref:`KIM ` + * :ref:`KOKKOS ` + * :ref:`KSPACE ` + * :ref:`LATTE ` + * :ref:`MANYBODY ` + * :ref:`MC ` + * :ref:`MESSAGE ` + * :ref:`MISC ` + * :ref:`MOLECULE ` + * :ref:`MPIIO ` + * :ref:`MSCG ` + * :ref:`OPT ` + * :ref:`PERI ` + * :ref:`POEMS ` + * :ref:`PYTHON ` + * :ref:`QEQ ` + * :ref:`REPLICA ` + * :ref:`RIGID ` + * :ref:`SHOCK ` + * :ref:`SNAP ` + * :ref:`SPIN ` + * :ref:`SRD ` + * :ref:`VORONOI ` + + +.. table_from_list:: + :columns: 6 + + * :ref:`USER-ADIOS ` + * :ref:`USER-ATC ` + * :ref:`USER-AWPMD ` + * :ref:`USER-BOCS ` + * :ref:`USER-CGDNA ` + * :ref:`USER-CGSDK ` + * :ref:`USER-COLVARS ` + * :ref:`USER-DIFFRACTION ` + * :ref:`USER-DPD ` + * :ref:`USER-DRUDE ` + * :ref:`USER-EFF ` + * :ref:`USER-FEP ` + * :ref:`USER-H5MD ` + * :ref:`USER-INTEL ` + * :ref:`USER-LB ` + * :ref:`USER-MANIFOLD ` + * :ref:`USER-MEAMC ` + * :ref:`USER-MESO ` + * :ref:`USER-MGPT ` + * :ref:`USER-MISC ` + * :ref:`USER-MOFFF ` + * :ref:`USER-MOLFILE ` + * :ref:`USER-NETCDF ` + * :ref:`USER-OMP ` + * :ref:`USER-PHONON ` + * :ref:`USER-PLUMED ` + * :ref:`USER-PTM ` + * :ref:`USER-QMMM ` + * :ref:`USER-QTB ` + * :ref:`USER-QUIP ` + * :ref:`USER-REAXC ` + * :ref:`USER-SCAFACOS ` + * :ref:`USER-SDPD ` + * :ref:`USER-SMD ` + * :ref:`USER-SMTBQ ` + * :ref:`USER-SPH ` + * :ref:`USER-TALLY ` + * :ref:`USER-UEF ` + * :ref:`USER-VTK ` + * :ref:`USER-YAFF ` ---------- @@ -880,7 +931,7 @@ part of their formulation. ---------- -.. _PKG-REPLICA2: +.. _PKG-REPLICA: REPLICA package --------------- diff --git a/doc/src/Packages_standard.rst b/doc/src/Packages_standard.rst index b0b70cb4ee..1e1daf69c6 100644 --- a/doc/src/Packages_standard.rst +++ b/doc/src/Packages_standard.rst @@ -75,7 +75,7 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+-----------------------------------------------------+---------+ | :ref:`QEQ ` | QEq charge equilibration | :doc:`fix qeq ` | qeq | no | +----------------------------------+--------------------------------------+----------------------------------------------------+-----------------------------------------------------+---------+ -| :ref:`REPLICA ` | multi-replica methods | :doc:`Howto replica ` | tad | no | +| :ref:`REPLICA ` | multi-replica methods | :doc:`Howto replica ` | tad | no | +----------------------------------+--------------------------------------+----------------------------------------------------+-----------------------------------------------------+---------+ | :ref:`RIGID ` | rigid bodies and constraints | :doc:`fix rigid ` | rigid | no | +----------------------------------+--------------------------------------+----------------------------------------------------+-----------------------------------------------------+---------+ diff --git a/doc/utils/check-packages.py b/doc/utils/check-packages.py index 616aaa6814..99968f9a22 100755 --- a/doc/utils/check-packages.py +++ b/doc/utils/check-packages.py @@ -76,6 +76,22 @@ for p in usrpkg: print("User package %s missing in Packages_user.rst" % p) +fp = open(os.path.join(doc,'Packages_details.rst')) +text = fp.read() +fp.close() +matches = re.findall(':ref:`([A-Z0-9]+) `',text,re.MULTILINE) +for p in stdpkg: + if not p in matches: + ++counter + print("Standard package %s missing in Packages_details.rst" + % p) +matches = re.findall(':ref:`(USER-[A-Z0-9]+) `',text,re.MULTILINE) +for p in usrpkg: + if not p in matches: + ++counter + print("User package %s missing in Packages_details.rst" + % p) + if counter: print("Found %d issue(s) with package lists" % counter) From ca650ba43fe8b866d6ebaaf7de6320a5c0deaba5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 13:49:57 -0500 Subject: [PATCH 101/187] add some missing dependencies --- doc/Makefile | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index f9de6760c3..55402862e0 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -119,7 +119,7 @@ html-offline: $(ANCHORCHECK) $(MATHJAX) @cp -r $(MATHJAX)/es5 html-offline/_static/mathjax/ -spelling: utils/sphinx-config/false_positives.txt +spelling: $(VENV) utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ pip install sphinxcontrib-spelling ;\ @@ -129,7 +129,7 @@ spelling: utils/sphinx-config/false_positives.txt ) @echo "Spell check finished." -epub: +epub: $(VENV) @mkdir -p epub/JPG @rm -f LAMMPS.epub @cp src/JPG/lammps-logo.png epub/ @@ -205,14 +205,14 @@ anchor_check : $(ANCHORCHECK) deactivate ;\ ) -style_check : +style_check : $(VENV) @(\ . $(VENV)/bin/activate ;\ python utils/check-styles.py -s ../src -d src ;\ deactivate ;\ ) -package_check : +package_check : $(VENV) @(\ . $(VENV)/bin/activate ;\ python utils/check-packages.py -s ../src -d src ;\ From cdf795652adb664d36eaf030aebc111a101d8ee6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 13:50:15 -0500 Subject: [PATCH 102/187] fix typesetting issues --- doc/src/Howto_github.rst | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 86ba686cfb..6e1bc5bb60 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -144,22 +144,23 @@ After everything is done, add the files to the branch and commit them: .. code-block:: bash $ git add doc/src/Howto_github.txt - $ git add doc/src/JPG/tutorial\*.png + $ git add doc/src/JPG/tutorial*.png .. warning:: - Do not use *git commit -a* (or *git add -A*\ ). The -a - flag (or -A flag) will automatically include \_all\\_ modified or new files + Do not use *git commit -a* (or *git add -A*\ ). The -a flag (or -A + flag) will automatically include **all** modified **and** new files and that is rarely the behavior you want. It can easily lead to - accidentally adding unrelated and unwanted changes into the repository. - Instead it is preferable to explicitly use *git add*\ , *git rm*\ , *git mv* - for adding, removing, renaming individual files, respectively, and then - *git commit* to finalize the commit. Carefully check all pending - changes with *git status* before committing them. If you find doing - this on the command line too tedious, consider using a GUI, for example - the one included in git distributions written in Tk, i.e. use *git gui* - (on some Linux distributions it may be required to install an additional - package to use it). + accidentally adding unrelated and unwanted changes into the + repository. Instead it is preferable to explicitly use *git add*\ , + *git rm*\ , *git mv* for adding, removing, renaming individual files, + respectively, and then *git commit* to finalize the commit. + Carefully check all pending changes with *git status* before + committing them. If you find doing this on the command line too + tedious, consider using a GUI, for example the one included in git + distributions written in Tk, i.e. use *git gui* (on some Linux + distributions it may be required to install an additional package to + use it). After adding all files, the change set can be committed with some useful message that explains the change. @@ -411,7 +412,7 @@ we need to pull Axel's change back into our branch, and merge them: .. code-block:: bash $ git add Howto_github.txt - $ git add JPG/tutorial_reverse_pull_request\*.png + $ git add JPG/tutorial_reverse_pull_request*.png $ git commit -m "Updated text and images on reverse pull requests" $ git pull From ac639fe6298b532a28fabae67441454ae875613b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 13:50:35 -0500 Subject: [PATCH 103/187] replace parsed-literal with code-block where applicable. improve typesetting --- doc/src/python.rst | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/doc/src/python.rst b/doc/src/python.rst index 055b442d5c..a92b2d8446 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -50,7 +50,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS python pForce input 2 v_x 20.0 return v_f format fff file force.py python pForce invoke @@ -58,7 +58,7 @@ Examples python factorial input 1 myN return v_fac format ii here """ def factorial(n): if n == 1: return n - return n \* factorial(n-1) + return n * factorial(n-1) """ python loop input 1 SELF return v_value format pf here """ @@ -69,10 +69,10 @@ Examples # loop N times, increasing cutoff each time for i in range(N): - cut = cut0 + i\*0.1 - lmp.set_variable("cut",cut) # set a variable in LAMMPS + cut = cut0 + i*0.1 + lmp.set_variable("cut",cut) # set a variable in LAMMPS lmp.command("pair_style lj/cut ${cut}") # LAMMPS commands - lmp.command("pair_coeff \* \* 1.0 1.0") + lmp.command("pair_coeff * * 1.0 1.0") lmp.command("run 100") """ @@ -163,7 +163,7 @@ variable. This must match the *func* setting for this command. For example these two commands would be self-consistent: -.. parsed-literal:: +.. code-block:: LAMMPS variable foo python myMultiply python myMultiply return v_foo format f file funcs.py @@ -262,7 +262,7 @@ consider this function loaded with two global variables defined outside the function: -.. parsed-literal:: +.. code-block:: python nsteplast = -1 nvaluelast = 0 @@ -328,7 +328,7 @@ a pointer to LAMMPS. The mechanism for doing this in your Python function is as follows: -.. parsed-literal:: +.. code-block:: python def foo(lmpptr,...): from lammps import lammps @@ -364,7 +364,7 @@ A more interesting example is in the examples/python/in.python script which loads and runs the following function from examples/python/funcs.py: -.. parsed-literal:: +.. code-block:: python def loop(N,cut0,thresh,lmpptr): print "LOOP ARGS",N,cut0,thresh,lmpptr @@ -373,13 +373,13 @@ which loads and runs the following function from examples/python/funcs.py: natoms = lmp.get_natoms() for i in range(N): - cut = cut0 + i\*0.1 + cut = cut0 + i*0.1 lmp.set_variable("cut",cut) # set a variable in LAMMPS lmp.command("pair_style lj/cut ${cut}") # LAMMPS command #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option - lmp.command("pair_coeff \* \* 1.0 1.0") # ditto + lmp.command("pair_coeff * * 1.0 1.0") # ditto lmp.command("run 10") # ditto pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS print "PE",pe/natoms,thresh @@ -486,7 +486,7 @@ in your Python function is failing, because you have not initialized the variable foo: -.. parsed-literal:: +.. code-block:: python foo += 1 @@ -494,7 +494,7 @@ If you put one (or more) statements inside a "try" statement, like this: -.. parsed-literal:: +.. code-block:: python import exceptions print "Inside simple function" From 35483a95cdfef1544adbc9d6a73209b810e7efbb Mon Sep 17 00:00:00 2001 From: Steve Farr Date: Sat, 22 Feb 2020 23:39:59 +0000 Subject: [PATCH 104/187] temper timeout synchronization fix --- src/REPLICA/temper.cpp | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 00ca062ecc..1128f5ff41 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -219,7 +219,15 @@ void Temper::command(int narg, char **arg) timer->init_timeout(); update->integrate->run(nevery); - if (timer->is_timeout()) break; + + // check for timeout across all procs + int my_timeout=0; + int any_timeout=0; + if (timer->is_timeout()){ + my_timeout=1; + } + MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); + if (any_timeout) break; // compute PE // notify compute it will be called at next swap From 31165082c1c8305bda860c9333500a696463f08c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Feb 2020 18:41:36 -0500 Subject: [PATCH 105/187] change pseudo external link to internal link. provide links to the command subpages --- doc/src/Manual.rst | 1 - doc/src/Packages_details.rst | 22 +++++++++++++--------- doc/src/Speed_packages.rst | 4 +--- 3 files changed, 14 insertions(+), 13 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 61b882394c..e74f0d9a6d 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -36,7 +36,6 @@ Once you are familiar with LAMMPS, you may want to bookmark :doc:`this page ` on the :doc:`Bu * :doc:`Section 2.6 -sf gpu ` * :doc:`Section 2.6 -pk gpu ` * :doc:`package gpu ` -* `Commands all `_ pages (pair,kspace) for styles followed by (g) +* :doc:`Commands ` pages (:doc:`pair `, :doc:`kspace `) + for styles followed by (g) * `Benchmarks page `_ of web site @@ -481,7 +480,9 @@ This package has :ref:`specific installation instructions ` on the :doc: * :doc:`Section 2.6 -sf kk ` * :doc:`Section 2.6 -pk kokkos ` * :doc:`package kokkos ` -* `Commands all `_ pages (fix,compute,pair,etc) for styles followed by (k) +* Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, + :doc:`pair `, :doc:`bond, angle, dihedral, improper `, + :doc:`kspace `) for styles followed by (k) * `Benchmarks page `_ of web site @@ -517,7 +518,7 @@ different FFT options for your LAMPMS build. * :doc:`Howto tip4p ` * :doc:`Howto spc ` * :doc:`pair_style coul ` -* :doc:`Commands pair ` page for styles with "long" or "msm" in name +* Search the :doc:`pair style ` page for styles with "long" or "msm" in name * examples/peptide * bench/in.rhodo @@ -578,7 +579,7 @@ A variety of many-body and bond-order potentials. These include **Supporting info:** * src/MANYBODY: filenames -> commands -* :doc:`Commands pair ` page +* :doc:`Pair style ` page * examples/comb * examples/eim * examples/nb3d @@ -803,7 +804,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`Bu * :doc:`Speed packages ` * :doc:`Speed opt ` * :doc:`Section 2.6 -sf opt ` -* :doc:`Commands pair ` for styles followed by (t) +* Search the :doc:`pair style ` page for styles followed by (t) * `Benchmarks page `_ of web site @@ -1641,7 +1642,8 @@ This package has :ref:`specific installation instructions ` on the : * :doc:`Section 2.6 -sf intel ` * :doc:`Section 2.6 -pk intel ` * :doc:`package intel ` -* `Commands all `_ pages (fix,compute,pair,etc) for styles followed by (i) +* Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, + :doc:`pair `, :doc:`bond, angle, dihedral, improper `, :doc:`kspace `) for styles followed by (i) * src/USER-INTEL/TEST * `Benchmarks page `_ of web site @@ -2001,7 +2003,9 @@ This package has :ref:`specific installation instructions ` on the :do * :doc:`Section 2.6 -sf omp ` * :doc:`Section 2.6 -pk omp ` * :doc:`package omp ` -* `Commands all `_ pages (fix,compute,pair,etc) for styles followed by (o) +* Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, + :doc:`pair `, :doc:`bond, angle, dihedral, improper `, + :doc:`kspace `) for styles followed by (o) * `Benchmarks page `_ of web site diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index 124e623215..0526961a81 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -37,8 +37,6 @@ standard or user packages: Speed_omp Speed_opt -.. _lc: Commands_all.html - Inverting this list, LAMMPS currently has acceleration support for three kinds of hardware, via the listed packages: @@ -72,7 +70,7 @@ Lennard-Jones :doc:`pair_style lj/cut `: * :doc:`pair_style lj/cut/opt ` To see what accelerate styles are currently available for a particular -style, find the style name in the `Commands\_all `_ +style, find the style name in the :doc:`Commands ` style pages (fix,compute,pair,etc) and see what suffixes are listed (g,i,k,o,t) with it. The doc pages for individual commands (e.g. :doc:`pair lj/cut ` or :doc:`fix nve `) also list From d226f5d02c5e7189f1ef855fc7dca6b09532bfee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Feb 2020 05:03:50 -0500 Subject: [PATCH 106/187] cosmetic changes --- src/REPLICA/temper.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 1128f5ff41..1a6ce8d311 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -219,13 +219,12 @@ void Temper::command(int narg, char **arg) timer->init_timeout(); update->integrate->run(nevery); - + // check for timeout across all procs + int my_timeout=0; int any_timeout=0; - if (timer->is_timeout()){ - my_timeout=1; - } + if (timer->is_timeout()) my_timeout=1; MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); if (any_timeout) break; From c3fc680ccdd796d07da433e87a3225f7db3adb41 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Feb 2020 05:04:21 -0500 Subject: [PATCH 107/187] apply timeout bugfix to temper variants in USER-MISC --- src/USER-MISC/temper_grem.cpp | 9 ++++++++- src/USER-MISC/temper_npt.cpp | 9 ++++++++- 2 files changed, 16 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index 692f78cf9f..0dde34619a 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -241,7 +241,14 @@ void TemperGrem::command(int narg, char **arg) timer->init_timeout(); update->integrate->run(nevery); - if (timer->is_timeout()) break; + + // check for timeout across all procs + + int my_timeout=0; + int any_timeout=0; + if (timer->is_timeout()) my_timeout=1; + MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); + if (any_timeout) break; // compute PE // notify compute it will be called at next swap diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 55c9aadc6f..0fdcd0ab81 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -220,7 +220,14 @@ void TemperNPT::command(int narg, char **arg) timer->init_timeout(); update->integrate->run(nevery); - if (timer->is_timeout()) break; + + // check for timeout across all procs + + int my_timeout=0; + int any_timeout=0; + if (timer->is_timeout()) my_timeout=1; + MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); + if (any_timeout) break; // compute PE // notify compute it will be called at next swap From f1ad4ed66b7f5d6ea04936f75a91bb979d9b68b8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Feb 2020 05:09:25 -0500 Subject: [PATCH 108/187] update the internal timeout clock across replica when we stop parallel tempering --- src/REPLICA/temper.cpp | 5 ++++- src/USER-MISC/temper_grem.cpp | 5 ++++- src/USER-MISC/temper_npt.cpp | 5 ++++- 3 files changed, 12 insertions(+), 3 deletions(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 1a6ce8d311..a4c67108d3 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -226,7 +226,10 @@ void Temper::command(int narg, char **arg) int any_timeout=0; if (timer->is_timeout()) my_timeout=1; MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); - if (any_timeout) break; + if (any_timeout) { + timer->force_timeout(); + break; + } // compute PE // notify compute it will be called at next swap diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index 0dde34619a..866f923fb9 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -248,7 +248,10 @@ void TemperGrem::command(int narg, char **arg) int any_timeout=0; if (timer->is_timeout()) my_timeout=1; MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); - if (any_timeout) break; + if (any_timeout) { + timer->force_timeout(); + break; + } // compute PE // notify compute it will be called at next swap diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 0fdcd0ab81..d0a14d8e4d 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -227,7 +227,10 @@ void TemperNPT::command(int narg, char **arg) int any_timeout=0; if (timer->is_timeout()) my_timeout=1; MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld); - if (any_timeout) break; + if (any_timeout) { + timer->force_timeout(); + break; + } // compute PE // notify compute it will be called at next swap From 607604d38cfcc2093d3cabc916c4a841ebbdc47d Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Sun, 23 Feb 2020 17:36:57 +0000 Subject: [PATCH 109/187] Added oxrna2 information --- doc/src/Packages_details.rst | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index bfadf87251..2d6f9225b3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1223,11 +1223,10 @@ USER-CGDNA package **Contents:** -Several pair styles, a bond style, and integration fixes for -coarse-grained models of single- and double-stranded DNA based on the -oxDNA model of Doye, Louis and Ouldridge at the University of Oxford. -This includes Langevin-type rigid-body integrators with improved -stability. +Several pair styles, bond styles, and integration fixes for coarse-grained +modelling of single- and double-stranded DNA and RNA based on the oxDNA and +oxRNA model of Doye, Louis and Ouldridge. The package includes Langevin-type +rigid-body integrators with improved stability. **Author:** Oliver Henrich (University of Strathclyde, Glasgow). @@ -1237,8 +1236,10 @@ stability. * /src/USER-CGDNA/README * :doc:`pair_style oxdna/\* ` * :doc:`pair_style oxdna2/\* ` +* :doc:`pair_style oxrna2/\* ` * :doc:`bond_style oxdna/\* ` * :doc:`bond_style oxdna2/\* ` +* :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` From 0cc3f234dc6755659501e0348b5c6b6e585c75a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Feb 2020 15:00:43 -0500 Subject: [PATCH 110/187] convert math in spin and sph pair styles --- doc/src/Eqs/pair_sph_ideal.jpg | Bin 1540 -> 0 bytes doc/src/Eqs/pair_sph_ideal.tex | 9 ------ doc/src/Eqs/pair_sph_tait.jpg | Bin 2303 -> 0 bytes doc/src/Eqs/pair_sph_tait.tex | 9 ------ doc/src/Eqs/pair_spin_dmi_forces.jpg | Bin 13431 -> 0 bytes doc/src/Eqs/pair_spin_dmi_forces.tex | 14 -------- doc/src/Eqs/pair_spin_dmi_interaction.jpg | Bin 7891 -> 0 bytes doc/src/Eqs/pair_spin_dmi_interaction.tex | 16 --------- doc/src/pair_sdpd_taitwater_isothermal.rst | 18 ++++++----- doc/src/pair_sph_idealgas.rst | 16 +++++---- doc/src/pair_sph_lj.rst | 2 +- doc/src/pair_sph_taitwater.rst | 17 ++++++---- doc/src/pair_sph_taitwater_morris.rst | 17 ++++++---- doc/src/pair_spin_dipole.rst | 36 ++++++++++++++++++--- doc/src/pair_spin_dmi.rst | 28 +++++++++------- doc/src/pair_spin_magelec.rst | 25 ++++++++------ 16 files changed, 102 insertions(+), 105 deletions(-) delete mode 100644 doc/src/Eqs/pair_sph_ideal.jpg delete mode 100644 doc/src/Eqs/pair_sph_ideal.tex delete mode 100644 doc/src/Eqs/pair_sph_tait.jpg delete mode 100644 doc/src/Eqs/pair_sph_tait.tex delete mode 100644 doc/src/Eqs/pair_spin_dmi_forces.jpg delete mode 100644 doc/src/Eqs/pair_spin_dmi_forces.tex delete mode 100644 doc/src/Eqs/pair_spin_dmi_interaction.jpg delete mode 100644 doc/src/Eqs/pair_spin_dmi_interaction.tex diff --git a/doc/src/Eqs/pair_sph_ideal.jpg 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@@ -\documentclass[preview]{standalone} -\usepackage{varwidth} -\usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,amsthm,bm} -\begin{document} -\begin{varwidth}{50in} - \begin{equation} - \vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times \left(\vec{e}_{ij}\times \vec{D} \right) - ~~{\rm and}~~ - \vec{F}_i = -\sum_{j}^{Neighb} \frac{1}{r_{ij}} \vec{D} \times \left( \vec{s}_{i}\times \vec{s}_{j} \right) - , \nonumber - \end{equation} -\end{varwidth} -\end{document} diff --git a/doc/src/Eqs/pair_spin_dmi_interaction.jpg b/doc/src/Eqs/pair_spin_dmi_interaction.jpg deleted file mode 100644 index 3eb24c67e3b26f97c362fd05982ead5fb0f5c150..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7891 zcmb7p1ys~e*Z+5y-KAmalw6Pw1*BPG=>`E2q+CEskdRUd>F!RE25AtG?vj>NN*WZ9 z5JcYf`Td?a=Q;2DKmXZ#c4j^|X7`-A_s-n8nY&p5;Hru$iU0@%0tPT2;ARn!2e824 zKZI!z3_)?APzVHyhm8%xA;2Rbz{kVKCnO?;6B3aS;p4+8;Ur|_6ciK$#8lLjo|T@7i3r<23P1HP 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(distance/time units) * h kernel function cutoff (distance units) - ---------- @@ -107,7 +108,8 @@ if LAMMPS was built with that package. See the :doc:`Build package `, :doc:`pair sph/rhosum ` +:doc:`pair coeff `, :doc:`pair sph/rhosum `, +:doc:`pair sph/taitwater ` Default """"""" diff --git a/doc/src/pair_sph_idealgas.rst b/doc/src/pair_sph_idealgas.rst index da38341ded..750bd08571 100644 --- a/doc/src/pair_sph_idealgas.rst +++ b/doc/src/pair_sph_idealgas.rst @@ -26,13 +26,15 @@ Description The sph/idealgas style computes pressure forces between particles according to the ideal gas equation of state: -.. image:: Eqs/pair_sph_ideal.jpg - :align: center +.. math:: -where gamma = 1.4 is the heat capacity ratio, rho is the local -density, and e is the internal energy per unit mass. This pair style -also computes Monaghan's artificial viscosity to prevent particles -from interpenetrating :ref:`(Monaghan) `. + p = (\gamma - 1) \rho e + + +where :math:`\gamma = 1.4` is the heat capacity ratio, :math:`\rho` is +the local density, and e is the internal energy per unit mass. This +pair style also computes Monaghan's artificial viscosity to prevent +particles from interpenetrating :ref:`(Monaghan) `. See `this PDF guide `_ to using SPH in LAMMPS. @@ -41,7 +43,7 @@ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. -* nu artificial viscosity (no units) +* :math:`\nu` artificial viscosity (no units) * h kernel function cutoff (distance units) diff --git a/doc/src/pair_sph_lj.rst b/doc/src/pair_sph_lj.rst index d69fd1ba0a..e8873416b3 100644 --- a/doc/src/pair_sph_lj.rst +++ b/doc/src/pair_sph_lj.rst @@ -37,7 +37,7 @@ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. -* nu artificial viscosity (no units) +* :math:`\nu` artificial viscosity (no units) * h kernel function cutoff (distance units) diff --git a/doc/src/pair_sph_taitwater.rst b/doc/src/pair_sph_taitwater.rst index 35bc64e578..71bb72ae02 100644 --- a/doc/src/pair_sph_taitwater.rst +++ b/doc/src/pair_sph_taitwater.rst @@ -26,11 +26,14 @@ Description The sph/taitwater style computes pressure forces between SPH particles according to Tait's equation of state: -.. image:: Eqs/pair_sph_tait.jpg - :align: center +.. math:: -where gamma = 7 and B = c\_0\^2 rho\_0 / gamma, with rho\_0 being the -reference density and c\_0 the reference speed of sound. + p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] + + +where :math:`\gamma = 7` and :math:`B = c_0^2 \rho_0 / \gamma`, with +:math:`\rho_0` being the reference density and :math:`c_0` the reference +speed of sound. This pair style also computes Monaghan's artificial viscosity to prevent particles from interpenetrating :ref:`(Monaghan) `. @@ -42,9 +45,9 @@ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. -* rho0 reference density (mass/volume units) -* c0 reference soundspeed (distance/time units) -* nu artificial viscosity (no units) +* :math:`\rho_0` reference density (mass/volume units) +* :math:`c_0` reference soundspeed (distance/time units) +* :math:`\nu` artificial viscosity (no units) * h kernel function cutoff (distance units) diff --git a/doc/src/pair_sph_taitwater_morris.rst b/doc/src/pair_sph_taitwater_morris.rst index 8a89702341..5982821a76 100644 --- a/doc/src/pair_sph_taitwater_morris.rst +++ b/doc/src/pair_sph_taitwater_morris.rst @@ -26,11 +26,14 @@ Description The sph/taitwater/morris style computes pressure forces between SPH particles according to Tait's equation of state: -.. image:: Eqs/pair_sph_tait.jpg - :align: center +.. math:: -where gamma = 7 and B = c\_0\^2 rho\_0 / gamma, with rho\_0 being the -reference density and c\_0 the reference speed of sound. + p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] + + +where :math:`\gamma = 7` and :math:`B = c_0^2 \rho_0 / \gamma`, with +:math:`\rho_0` being the reference density and :math:`c_0` the reference +speed of sound. This pair style also computes laminar viscosity :ref:`(Morris) `. @@ -41,9 +44,9 @@ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. -* rho0 reference density (mass/volume units) -* c0 reference soundspeed (distance/time units) -* nu dynamic viscosity (mass\*distance/time units) +* :math:`\rho_0` reference density (mass/volume units) +* :math:`c_0` reference soundspeed (distance/time units) +* :math:`\nu` dynamic viscosity (mass\*distance/time units) * h kernel function cutoff (distance units) diff --git a/doc/src/pair_spin_dipole.rst b/doc/src/pair_spin_dipole.rst index 5c7c5306c8..c4c5ffd3b7 100644 --- a/doc/src/pair_spin_dipole.rst +++ b/doc/src/pair_spin_dipole.rst @@ -43,12 +43,38 @@ The magnetic dipole-dipole interactions are computed by the following formulas for the magnetic energy, magnetic precession vector omega and mechanical force between particles I and J. -.. image:: Eqs/pair_spin_dipole.jpg - :align: center +.. math:: -where si and sj are the spin on two magnetic particles, -r is their separation distance, and the vector e = (Ri - Rj)/\|Ri - Rj\| -is the direction vector between the two particles. + \mathcal{H}_{\rm long} & = + -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} + \sum_{i,j,i\neq j}^{N} + \frac{g_i g_j}{r_{ij}^3} + \biggl(3 + \left(\vec{e}_{ij}\cdot \vec{s}_{i}\right) + \left(\vec{e}_{ij}\cdot \vec{s}_{j}\right) + -\vec{s}_i\cdot\vec{s}_j \biggr) \\ + \mathbf{\omega}_i & = + \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j} + \frac{g_i g_j}{r_{ij}^3} + \, \biggl( + 3\,(\vec{e}_{ij}\cdot\vec{s}_{j})\vec{e}_{ij} + -\vec{s}_{j} \biggr) \\ + \mathbf{F}_i & = + \frac{3\, \mu_0 (\mu_B)^2}{4\pi} \sum_j + \frac{g_i g_j}{r_{ij}^4} + \biggl[\bigl( (\vec{s}_i\cdot\vec{s}_j) + -5(\vec{e}_{ij}\cdot\vec{s}_i) + (\vec{e}_{ij}\cdot\vec{s}_j)\bigr) \vec{e}_{ij}+ + \bigl( + (\vec{e}_{ij}\cdot\vec{s}_i)\vec{s}_j+ + (\vec{e}_{ij}\cdot\vec{s}_j)\vec{s}_i + \bigr) + \biggr] + +where :math:`\vec{s}_i` and :math:`\vec{s}_j` are the spin on two magnetic +particles, r is their separation distance, and the vector :math:`\vec{e}_{ij} += \frac{r_i - r_j}{\left| r_i - r_j \right|}` is the direction vector +between the two particles. Style *spin/dipole/long* computes long-range magnetic dipole-dipole interaction. diff --git a/doc/src/pair_spin_dmi.rst b/doc/src/pair_spin_dmi.rst index 719c546365..84feccea56 100644 --- a/doc/src/pair_spin_dmi.rst +++ b/doc/src/pair_spin_dmi.rst @@ -32,15 +32,19 @@ between pairs of magnetic spins. According to the expression reported in :ref:`(Rohart) `, one has the following DM energy: -.. image:: Eqs/pair_spin_dmi_interaction.jpg - :align: center +.. math:: -where si and sj are two neighboring magnetic spins of two particles, -eij = (ri - rj)/\|ri-rj\| is the unit vector between sites i and j, -and D is the DM vector defining the intensity (in eV) and the direction -of the interaction. + \mathbf{H}_{dm} = \sum_{{ i,j}=1,i\neq j}^{N} + \left( \vec{e}_{ij} \times \vec{D} \right) + \cdot\left(\vec{s}_{i}\times \vec{s}_{j}\right), -In :ref:`(Rohart) `, D is defined as the direction normal to the film oriented +where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two neighboring magnetic spins of +two particles, :math:`\vec{e}_ij = \frac{r_i - r_j}{\left| r_i - r_j \right|}` +is the unit vector between sites *i* and *j*, and :math:`\vec{D}` is the +DM vector defining the intensity (in eV) and the direction of the +interaction. + +In :ref:`(Rohart) `, :math:`\vec{D}` is defined as the direction normal to the film oriented from the high spin-orbit layer to the magnetic ultra-thin film. The application of a spin-lattice Poisson bracket to this energy (as described @@ -48,8 +52,11 @@ in :ref:`(Tranchida) `) allows to derive a magnetic torque omega, an mechanical force F (for spin-lattice calculations only) for each magnetic particle i: -.. image:: Eqs/pair_spin_dmi_forces.jpg - :align: center +.. math:: + + \vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times \left(\vec{e}_{ij}\times \vec{D} \right) + ~~{\rm and}~~ + \vec{F}_i = -\sum_{j}^{Neighb} \frac{1}{r_{ij}} \vec{D} \times \left( \vec{s}_{i}\times \vec{s}_{j} \right) More details about the derivation of these torques/forces are reported in :ref:`(Tranchida) `. @@ -93,11 +100,8 @@ Related commands ---------- - .. _Rohart: - - .. _Tranchida5: **(Rohart)** Rohart and Thiaville, diff --git a/doc/src/pair_spin_magelec.rst b/doc/src/pair_spin_magelec.rst index 63361ece2b..142b24fbdc 100644 --- a/doc/src/pair_spin_magelec.rst +++ b/doc/src/pair_spin_magelec.rst @@ -30,24 +30,29 @@ Style *spin/me* computes a magneto-electric interaction between pairs of magnetic spins. According to the derivation reported in :ref:`(Katsura) `, this interaction is defined as: -.. image:: Eqs/pair_spin_me_interaction.jpg - :align: center +.. math:: -where si and sj are neighboring magnetic spins of two particles, -eij = (ri - rj)/\|ri-rj\| is the normalized separation vector between the -two particles, and E is an electric polarization vector. -The norm and direction of E are giving the intensity and the -direction of a screened dielectric atomic polarization (in eV). + \vec{\omega}_i & = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times\vec{D}(r_{ij}) \\ + \vec{F}_i & = -\sum_{j}^{Neighb} \frac{\partial D(r_{ij})}{\partial r_{ij}} \left(\vec{s}_{i}\times \vec{s}_{j} \right) \cdot \vec{r}_{ij} + +where :math:`\vec{s}_i` and :math:`\vec{s}_j` are neighboring magnetic +spins of two particles. From this magneto-electric interaction, each spin i will be submitted to a magnetic torque omega, and its associated atom can be submitted to a force F for spin-lattice calculations (see :doc:`fix nve/spin `), such as: -.. image:: Eqs/pair_spin_me_forces.jpg - :align: center +.. math:: + + \vec{F}^{i} & = -\sum_{j}^{Neighbor} \left( \vec{s}_{i}\times \vec{s}_{j} \right) \times \vec{E} \\ + \vec{\omega}^{i} = -\frac{1}{\hbar} \sum_{j}^{Neighbor} \vec{s}_j \times \left(\vec{E}\times r_{ij} \right) + +with h the Planck constant (in metal units) and :math:`\vec{E}` an +electric polarization vector. The norm and direction of E are giving +the intensity and the direction of a screened dielectric atomic +polarization (in eV). -with h the Planck constant (in metal units). More details about the derivation of these torques/forces are reported in :ref:`(Tranchida) `. 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doc/src/Eqs/pair_soft.tex | 10 -- doc/src/Eqs/pair_spin_dipole.jpg | Bin 38411 -> 0 bytes doc/src/Eqs/pair_spin_dipole.tex | 42 ------- doc/src/Eqs/pair_spin_long_range.jpg | Bin 11980 -> 0 bytes doc/src/Eqs/pair_spin_long_range.tex | 20 ---- doc/src/Eqs/pair_spin_long_range_force.jpg | Bin 16016 -> 0 bytes doc/src/Eqs/pair_spin_long_range_force.tex | 23 ---- doc/src/Eqs/pair_spin_long_range_magforce.jpg | Bin 9440 -> 0 bytes doc/src/Eqs/pair_spin_long_range_magforce.tex | 17 --- doc/src/Eqs/pair_spin_me_forces.jpg | Bin 13207 -> 0 bytes doc/src/Eqs/pair_spin_me_forces.tex | 13 -- doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 10561 -> 0 bytes doc/src/Eqs/pair_spin_me_interaction.tex | 12 -- doc/src/pair_sdk.rst | 14 ++- doc/src/pair_smtbq.rst | 113 ++++++++++-------- doc/src/pair_snap.rst | 12 +- doc/src/pair_soft.rst | 7 +- 22 files changed, 87 insertions(+), 221 deletions(-) delete mode 100644 doc/src/Eqs/pair_cmm.jpg delete mode 100644 doc/src/Eqs/pair_cmm.tex delete mode 100644 doc/src/Eqs/pair_snap.jpg delete mode 100644 doc/src/Eqs/pair_snap.tex delete mode 100644 doc/src/Eqs/pair_soft.jpg delete mode 100644 doc/src/Eqs/pair_soft.tex delete mode 100644 doc/src/Eqs/pair_spin_dipole.jpg delete mode 100644 doc/src/Eqs/pair_spin_dipole.tex delete mode 100644 doc/src/Eqs/pair_spin_long_range.jpg delete mode 100644 doc/src/Eqs/pair_spin_long_range.tex delete mode 100644 doc/src/Eqs/pair_spin_long_range_force.jpg delete mode 100644 doc/src/Eqs/pair_spin_long_range_force.tex delete mode 100644 doc/src/Eqs/pair_spin_long_range_magforce.jpg delete mode 100644 doc/src/Eqs/pair_spin_long_range_magforce.tex delete mode 100644 doc/src/Eqs/pair_spin_me_forces.jpg delete mode 100644 doc/src/Eqs/pair_spin_me_forces.tex delete mode 100644 doc/src/Eqs/pair_spin_me_interaction.jpg delete mode 100644 doc/src/Eqs/pair_spin_me_interaction.tex diff --git a/doc/src/Eqs/pair_cmm.jpg b/doc/src/Eqs/pair_cmm.jpg deleted file mode 100644 index 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\\ - E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^4 \right] & - \qquad r < r_c \\ - E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] & - \qquad r < r_c -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_snap.jpg b/doc/src/Eqs/pair_snap.jpg deleted file mode 100644 index af48357b5eabeced727b88edbad4d32eb147093b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 32505 zcmd422UJsA_b(bmM4A!lHCB)!y&K`E2RMKdAwcLc#Lzn;K_fX*LWd(lC{hjw5i#^G zA^{SJQk4!WqzEX2B%-*5055*uz5j3AG5%xRH{N}3jJFtM&9(O0Ywx+rTyy^B-21cp zbkI>-D;p~iA0Hox$om8BGY|Y`bNMpznj_50=87fn0tj?K=i={|EDsz7fkHxWMmkzw zI_~P`eq8W1=rBkGBmvR~okyXg!Y^LCb_K*sp<$tzU-|!ayd|9-z;cY(zJ-SF3loz*opHBtLl?f;8E zzvkiJ-EBJjYkc{nhyPRep9i6%BX9kW65j!R5a@qb{!bspvLFzw5(GNP{ZE}iCJ6Mm zCI|%1`%j&UE(ml~8wBbu-e-VrT4DoyL7=NwLF&Ax9tIuclLra#s9!6V9{_=p13(A=M;m)y{wwj;VsUz~5B3WD%B5%_oCzh3uO;yb{9P~ec@VIg4= 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a/doc/src/Eqs/pair_snap.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ -E^i_{SNAP}(B_1^i,...,B_K^i) = \beta^{\alpha_i}_0 + \sum_{k=1}^K \beta_k^{\alpha_i} B_k^i -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/pair_soft.jpg b/doc/src/Eqs/pair_soft.jpg deleted file mode 100644 index e8a654e1edd020fb51c06c1973a5396621ad0ca1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4085 zcmbW4c{J4V*T=sak{Ck9GR7oC*|KlhQZu1wHQ5VcnlYBKZ$m=1A+jW)B*etn71{S) zvdzRGTb72bk$Lo-=lSFL=lSFJy61fU_}qK$``q(6=brb6F~*<)r;HGW2!M%+3AlC? z0D}S;04yM8W@Zq}(ZRyPa-5ap1nUu8?CfkD+*~|7++5t;ybxi2-qS*S+}r}90zxnt z91iE@KP!G#L|j+|F2ZO4*iQg=nD9(Y+yJ8m5C)h4(2>NE$p3QGmKk)6>BLbMc?w`+ zKE`wmbc~JlBs1$#1ru-##LU8doJW+ESK+MwiPLD7zw`XPRHiW^RZqB zW^)&|UV&4}15BM>YYCfE(XDSjj>(FjG9~aYFaTM*l}99ZPQ$RaX5(2>Rf3CMXU?cu znrJ4H_v=(OJa}IYYIA<@NtO7hNUy0+9OR(j_KBBbIh^5%Rk^+H7^($b)54IG)n8<= 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100644 index 27f0bc4d2d..0000000000 --- a/doc/src/Eqs/pair_spin_dipole.tex +++ /dev/null @@ -1,42 +0,0 @@ -\documentclass[preview]{standalone} -\usepackage{varwidth} -\usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,graphics,bm,setspace} - -\begin{document} -\begin{varwidth}{50in} - \begin{equation} - \mathcal{H}_{\rm long}= - -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} - \sum_{i,j,i\neq j}^{N} - \frac{g_i g_j}{r_{ij}^3} - \Big(3 - \left(\bm{e}_{ij}\cdot \bm{s}_{i}\right) - \left(\bm{e}_{ij}\cdot \bm{s}_{j}\right) - -\bm{s}_i\cdot\bm{s}_j \Big) - \nonumber - \end{equation} - \begin{equation} - \bm{\omega}_i = - \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j} - \frac{g_i g_j}{r_{ij}^3} - \, \Big( - 3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij} - -\bm{s}_{j} \Big) \nonumber - \end{equation} - \begin{equation} - \bm{F}_i = - \frac{3\, \mu_0 (\mu_B)^2}{4\pi} \sum_j - \frac{g_i g_j}{r_{ij}^4} - \Big[\big( (\bm{s}_i\cdot\bm{s}_j) - -5(\bm{e}_{ij}\cdot\bm{s}_i) - (\bm{e}_{ij}\cdot\bm{s}_j)\big) \bm{e}_{ij}+ - \big( - (\bm{e}_{ij}\cdot\bm{s}_i)\bm{s}_j+ - (\bm{e}_{ij}\cdot\bm{s}_j)\bm{s}_i - \big) - \Big] - \nonumber - \end{equation} -\end{varwidth} -\end{document} diff --git a/doc/src/Eqs/pair_spin_long_range.jpg b/doc/src/Eqs/pair_spin_long_range.jpg deleted file mode 100644 index bc133d10cf0a0a2a07db95afaf64961911f94084..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11980 zcmb7q1yo$kvhJQ?a35SVxCXc21B1I0Ai*_2fZ#y}2<}dBcXtRH2niZof(J>E5C{@T zkVpP={&UYd@2-2_>*>{dSJhY5)q7U=s_w44#k&oFKv`Z%9sq$rz=!)EaJLM|0w`ec zpL$;)_Z1Zb6%_(O#X?6%!@$A9!NJDD#>T~i65!$y;$dSGkP;9Q5tERR;NX*ylM<6d ziAjk67y+T&>p)O3QBg68aj|iU|G&%KTYwM)cmke70TBXVLJ$fe=xz|820#GHy|?%N z{#{Vf&><*b5XQZf_}|$76yJRUa8N)1m;i+U06@1De{21Da@Z;f{X6}i@92*vfkz+s zn(bjItSs1z|0(`28c*l&Cn{q{F8b0D7Vnu?8WJBWa?0F?{%G4X@r%|WKFapqe}VtJ zfri}k%>H7bnfMVQ`c1jQY%~bA8@BDtz`;7v9b;OtUr|^k)gTjb!M{`~`iqc%f&bM! z2y?UBVT~0X-T1>I@AssO3>l1O9DX7BP`V3=KX65STO$_FFt&&0;7VidI5)E7!>>Ig 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deleted file mode 100644 index ad40cf9d8b..0000000000 --- a/doc/src/Eqs/pair_spin_long_range_magforce.tex +++ /dev/null @@ -1,17 +0,0 @@ -\documentclass[preview]{standalone} -\usepackage{varwidth} -\usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,graphics,bm,setspace} - -\begin{document} -\begin{varwidth}{50in} - \begin{equation} - \bm{\omega}_i = - \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j} - \frac{g_i g_j}{r_{ij}^3} - \, \Big( - 3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij} - -\bm{s}_{j} \Big) \nonumber - \end{equation} -\end{varwidth} -\end{document} diff --git a/doc/src/Eqs/pair_spin_me_forces.jpg b/doc/src/Eqs/pair_spin_me_forces.jpg deleted file mode 100644 index d9ae440fb577c5f33d23029ff187175ba7163ac4..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13207 zcmb7q1ymeMw{Fki?(Q&Xa0~7-xLa_yKyY_=cLKqk;E({pU4jz`A;E(uxWgmo{Br+$ z?|N^&n!T#`{?93mVX zEG!%{0s=fDDl#f63Ni``8ag&68afs_3JNAZCKe7Z9v&Vl1_2>HE+IB99`2tYAed(# 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\vec{s}_{j}\times\vec{D}(r_{ij}) ~~{\rm and}~~ - \vec{F}_i = -\sum_{j}^{Neighb} \frac{\partial D(r_{ij})}{\partial r_{ij}} \left(\vec{s}_{i}\times \vec{s}_{j} \right) \cdot \vec{r}_{ij}, \nonumber - \end{equation} -\end{varwidth} -\end{document} diff --git a/doc/src/pair_sdk.rst b/doc/src/pair_sdk.rst index 6277c82be9..8585efaccf 100644 --- a/doc/src/pair_sdk.rst +++ b/doc/src/pair_sdk.rst @@ -70,8 +70,18 @@ Description The *lj/sdk* styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential, given by -.. image:: Eqs/pair_cmm.jpg - :align: center +.. math:: + + E = & \frac{27}{4} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c \\ + E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^4 \right] + \qquad r < r_c \\ + E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + as required for the SDK Coarse-grained MD parameterization discussed in :ref:`(Shinoda) ` and :ref:`(DeVane) `. Rc is the cutoff. diff --git a/doc/src/pair_smtbq.rst b/doc/src/pair_smtbq.rst index 6296517f66..f69960e5a9 100644 --- a/doc/src/pair_smtbq.rst +++ b/doc/src/pair_smtbq.rst @@ -28,21 +28,27 @@ tight-Binding QEq) potential as described in :ref:`SMTB-Q\_1 ` and :ref:`SMTB-Q\_2 `. Briefly, the energy of metallic-oxygen systems is given by three contributions: -.. image:: Eqs/pair_smtbq1.jpg - :align: center +.. math:: -where *Etot* is the total potential energy of the system, -*EES* is the electrostatic part of the total energy, -*EOO* is the interaction between oxygen atoms and -*EMO* is a short-range interaction between metal and oxygen -atoms. This interactions depend on interatomic distance -*rij* and/or the charge *Qi* of atoms -*i*\ . Cut-off function enables smooth convergence to zero interaction. + E_{tot} & = E_{ES} + E_{OO} + E_{MO} \\ + E_{ES} & = \sum_i{\biggl[ \chi_{i}^{0}Q_i + \frac{1}{2}J_{i}^{0}Q_{i}^{2} + + \frac{1}{2} \sum_{j\neq i}{ J_{ij}(r_{ij})f_{cut}^{R_{coul}}(r_{ij})Q_i Q_j } \biggr] } \\ + E_{OO} & = \sum_{i,j}^{i,j = O}{\biggl[Cexp( -\frac{r_{ij}}{\rho} ) - Df_{cut}^{r_1^{OO}r_2^{OO}}(r_{ij}) exp(Br_{ij})\biggr]} \\ + E_{MO} & = \sum_i{E_{cov}^{i} + \sum_{j\neq i}{ Af_{cut}^{r_{c1}r_{c2}}(r_{ij})exp\bigl[-p(\frac{r_{ij}}{r_0} -1) \bigr] } } + + +where :math:`E_{tot}` is the total potential energy of the system, +:math:`E_{ES}` is the electrostatic part of the total energy, +:math:`E_{OO}` is the interaction between oxygen atoms and +:math:`E_{MO}` is a short-range interaction between metal and oxygen +atoms. This interactions depend on interatomic distance :math:`r_{ij}` +and/or the charge :math:`Q_{i}` of atoms *i*\ . Cut-off function enables +smooth convergence to zero interaction. The parameters appearing in the upper expressions are set in the ffield.SMTBQ.Syst file where Syst corresponds to the selected system -(e.g. field.SMTBQ.Al2O3). Examples for TiO2, -Al2O3 are provided. A single pair\_coeff command +(e.g. field.SMTBQ.Al2O3). Examples for TiO2, +Al2O3 are provided. A single pair\_coeff command is used with the SMTBQ styles which provides the path to the potential file with parameters for needed elements. These are mapped to LAMMPS atom types by specifying additional arguments after the potential @@ -61,16 +67,16 @@ The electrostatic part of the energy consists of two components self-energy of atom *i* in the form of a second order charge dependent polynomial and a long-range Coulombic electrostatic interaction. The latter uses the wolf summation method described in :ref:`Wolf `, -spherically truncated at a longer cutoff, *Rcoul*\ . The +spherically truncated at a longer cutoff, :math:`R_{coul}`. The charge of each ion is modeled by an orbital Slater which depends on the principal quantum number (\ *n*\ ) of the outer orbital shared by the ion. -Interaction between oxygen, *EOO*\ , consists of two parts, +Interaction between oxygen, :math:`E_{OO}`, consists of two parts, an attractive and a repulsive part. The attractive part is effective -only at short range (< r2OO). The attractive +only at short range (< :math:`r_2^{OO}`). The attractive contribution was optimized to study surfaces reconstruction -(e.g. :ref:`SMTB-Q\_2 ` in TiO2) and is not necessary +(e.g. :ref:`SMTB-Q\_2 ` in TiO2) and is not necessary for oxide bulk modeling. The repulsive part is the Pauli interaction between the electron clouds of oxygen. The Pauli repulsion and the coulombic electrostatic interaction have same cut off value. In the @@ -78,43 +84,50 @@ ffield.SMTBQ.Syst, the keyword *'buck'* allows to consider only the repulsive O-O interactions. The keyword *'buckPlusAttr'* allows to consider the repulsive and the attractive O-O interactions. -The short-range interaction between metal-oxygen, *EMO* is +The short-range interaction between metal-oxygen, :math:`E_{MO}` is based on the second moment approximation of the density of states with a N-body potential for the band energy term, -*Eicov*\ , and a Born-Mayer type repulsive terms +:math:`E^i_{cov}`, and a Born-Mayer type repulsive terms as indicated by the keyword *'second\_moment'* in the ffield.SMTBQ.Syst. The energy band term is given by: -.. image:: Eqs/pair_smtbq2.jpg - :align: center +.. math:: -where *ηi* is the stoichiometry of atom *i*\ , -*δQi* is the charge delocalization of atom *i*\ , + E_{cov}^{i(i=M,O)} & = - \biggl\{\eta_i(\mu \xi^{0})^2 f_{cut}^{r_{c1}r_{c2}}(r_{ij}) + \biggl( \sum_{j(j=O,M)}{ exp[ -2q(\frac{r_{ij}}{r_0} - 1)] } \biggr) + \delta Q_i \bigl( 2\frac{n_0}{\eta_i} - \delta Q_i \bigr) \biggr\}^{1/2} \\ + \delta Q_i & = | Q_i^{F} | - | Q_i | + + +where :math:\eta_i` is the stoichiometry of atom *i*\ , +:math:`\delta Q_i` is the charge delocalization of atom *i*\ , compared to its formal charge -*QFi*\ . n0, the number of hybridized +:math:`Q^F_i`. :math:`n_0`, the number of hybridized orbitals, is calculated with to the atomic orbitals shared -*di* and the stoichiometry -*ηi*\ . *rc1* and *rc2* are the two +:math:`d_i` and the stoichiometry +:math:`\eta_i`. :math:`r_{c1}` and :math:`r_{c2}` are the two cutoff radius around the fourth neighbors in the cutoff function. -In the formalism used here, *ξ0* is the energy -parameter. *ξ0* is in tight-binding approximation the +In the formalism used here, :math:`\xi^0` is the energy +parameter. :math:`\xi^0` is in tight-binding approximation the hopping integral between the hybridized orbitals of the cation and the anion. In the literature we find many ways to write the hopping integral depending on whether one takes the point of view of the anion or cation. These are equivalent vision. The correspondence between the two visions is explained in appendix A of the article in the -SrTiO3 :ref:`SMTB-Q\_3 ` (parameter *β* shown in -this article is in fact the *βO*\ ). To summarize the -relationship between the hopping integral *ξ0* and the -others, we have in an oxide CnOm the following +SrTiO3 :ref:`SMTB-Q\_3 ` (parameter :math:`\beta` shown in +this article is in fact the :math:`\beta_O`). To summarize the +relationship between the hopping integral :math:`\xi^O` and the +others, we have in an oxide CnOm the following relationship: -.. image:: Eqs/pair_smtbq3.jpg - :align: center +.. math:: -Thus parameter μ, indicated above, is given by : μ = (√n -+ √m) ⁄ 2 + \xi^0 & = \frac{\xi_O}{m} = \frac{\xi_C}{n} \\ + \frac{\beta_O}{\sqrt{m}} & = \frac{\beta_C}{\sqrt{n}} = \xi^0 \frac{\sqrt{m}+\sqrt{n}}{2} + + +Thus parameter :math:`\mu`, indicated above, is given by :math:`\mu = (\sqrt{n} + \sqrt{m}) / 2` The potential offers the possibility to consider the polarizability of the electron clouds of oxygen by changing the slater radius of the @@ -123,7 +136,7 @@ rS* in the ffield.SMTBQ.Syst. This change in radius is performed according to the method developed by E. Maras :ref:`SMTB-Q\_2 `. This method needs to determine the number of nearest neighbors around the oxygen. This calculation is based on -first (\ *r1n*\ ) and second (\ *r2n*\ ) distances +first (:math:`r_{1n}`) and second (:math:`r_{2n}`) distances neighbors. The SMTB-Q potential is a variable charge potential. The equilibrium @@ -132,8 +145,8 @@ equalization (QEq) method. See :ref:`Rick ` for further detail. One can adjust the frequency, the maximum number of iterative loop and the convergence of the equilibrium charge calculation. To obtain the energy conservation in NVE thermodynamic ensemble, we recommend to use -a convergence parameter in the interval 10-5 - -10-6 eV. +a convergence parameter in the interval 10e-5 - +10e-6 eV. The ffield.SMTBQ.Syst files are provided for few systems. They consist of nine parts and the lines beginning with '#' are comments (note that @@ -144,8 +157,8 @@ quotation marks (''). 1) Number of different element in the oxide: -* Nelem= 2 or 3 -* Divided line +* N_elem= 2 or 3 +* Dividing line 2) Atomic parameters @@ -153,10 +166,10 @@ For the anion (oxygen) * Name of element (char) and stoichiometry in oxide * Formal charge and mass of element -* Principal quantum number of outer orbital (\ *n*\ ), electronegativity (\ *χ0i*\ ) and hardness (\ *J0i*\ ) -* Ionic radius parameters : max coordination number (\ *coordBB* = 6 by default), bulk coordination number *(coordB)*\ , surface coordination number *(coordS)* and *rBB, rB and rS* the slater radius for each coordination number. (note : If you don't want to change the slater radius, use three identical radius values) -* Number of orbital shared by the element in the oxide (\ *di*\ ) -* Divided line +* Principal quantum number of outer orbital n), electronegativity (:math:`\xi^0_i`) and hardness (:math:`J^0_i`) +* Ionic radius parameters : max coordination number (\ *coordBB* = 6 by default), bulk coordination number *(coordB)*\ , surface coordination number *(coordS)* and *rBB, rB and rS* the slater radius for each coordination number. (**note : If you don't want to change the slater radius, use three identical radius values**) +* Number of orbital shared by the element in the oxide (:math:`d_i`) +* Dividing line For each cations (metal): @@ -164,41 +177,41 @@ For each cations (metal): * Formal charge and mass of element * Number of electron in outer orbital *(ne)*\ , electronegativity (\ *χ0i*\ ), hardness (\ *J0i*\ ) and *rSalter* the slater radius for the cation. * Number of orbitals shared by the elements in the oxide (\ *di*\ ) -* Divided line +* Dividing line 3) Potential parameters: * Keyword for element1, element2 and interaction potential ('second\_moment' or 'buck' or 'buckPlusAttr') between element 1 and 2. If the potential is 'second\_moment', specify 'oxide' or 'metal' for metal-oxygen or metal-metal interactions respectively. * Potential parameter: 

     If type of potential is 'second\_moment' : *A (eV)*\ , *p*\ , *ξ0* (eV) and *q* 
     *rc1* (Å), *rc2* (Å) and *r0* (Å) 
     If type of potential is 'buck' : *C* (eV) and *ρ* (Å) 
     If type of potential is 'buckPlusAttr' : *C* (eV) and *ρ* (Å) 
     *D* (eV), *B* (Å-1), *r1OO* (Å) and *r2OO* (Å)
    -* Divided line +* Dividing line 4) Tables parameters: * Cutoff radius for the Coulomb interaction (\ *Rcoul*\ ) * Starting radius (\ *rmin* = 1,18845 Å) and increments (\ *dr* = 0,001 Å) for creating the potential table. -* Divided line +* Dividing line 5) Rick model parameter: * *Nevery* : parameter to set the frequency (\ *1/Nevery*\ ) of the charge resolution. The charges are evaluated each *Nevery* time steps. * Max number of iterative loop (\ *loopmax*\ ) and precision criterion (\ *prec*\ ) in eV of the charge resolution -* Divided line +* Dividing line 6) Coordination parameter: * First (\ *r1n*\ ) and second (\ *r2n*\ ) neighbor distances in Å -* Divided line +* Dividing line 7) Charge initialization mode: * Keyword (\ *QInitMode*\ ) and initial oxygen charge (\ *Qinit*\ ). If keyword = 'true', all oxygen charges are initially set equal to *Qinit*\ . The charges on the cations are initially set in order to respect the neutrality of the box. If keyword = 'false', all atom charges are initially set equal to 0 if you use "create\_atom"#create\_atom command or the charge specified in the file structure using :doc:`read_data ` command. -* Divided line +* Dividing line 8) Mode for the electronegativity equalization (Qeq) * Keyword mode: 
     
     QEqAll  (one QEq group) \|   no parameters 
     QEqAllParallel (several QEq groups) \|   no parameters 
     Surface \|   zlim   (QEq only for z>zlim)
    * Parameter if necessary -* Divided line +* Dividing line 9) Verbose diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index af2c4accfa..975a7fcd79 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -38,12 +38,14 @@ In SNAP, the total energy is decomposed into a sum over atom energies. The energy of atom *i* is expressed as a weighted sum over bispectrum components. -.. image:: Eqs/pair_snap.jpg - :align: center +.. math:: -where *B\_k\^i* is the *k*\ -th bispectrum component of atom *i*\ , -and *beta\_k\^alpha\_i* is the corresponding linear coefficient -that depends on *alpha\_i*, the SNAP element of atom *i*\ . The + E^i_{SNAP}(B_1^i,...,B_K^i) = \beta^{\alpha_i}_0 + \sum_{k=1}^K \beta_k^{\alpha_i} B_k^i + + +where :math:`B_k^i` is the *k*\ -th bispectrum component of atom *i*\ , +and :math:`\beta_k^{\alpha_i}` is the corresponding linear coefficient +that depends on :math:\alpha_i`, the SNAP element of atom *i*\ . The number of bispectrum components used and their definitions depend on the value of *twojmax* defined in the SNAP parameter file described below. diff --git a/doc/src/pair_soft.rst b/doc/src/pair_soft.rst index a5e29ef0ab..d32e9f9106 100644 --- a/doc/src/pair_soft.rst +++ b/doc/src/pair_soft.rst @@ -39,8 +39,11 @@ Description Style *soft* computes pairwise interactions with the formula -.. image:: Eqs/pair_soft.jpg - :align: center +.. math:: + + E = A \left[ 1 + \cos\left(\frac{\pi r}{r_c}\right) \right] + \qquad r < r_c + It is useful for pushing apart overlapping atoms, since it does not blow up as r goes to 0. A is a pre-factor that can be made to vary in From 0b10c0ac6093530fe06db9e2c32139a9ac6d83db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 03:57:02 -0500 Subject: [PATCH 113/187] convert math in more pair styles --- doc/src/Eqs/pair_edpd_force.jpg | Bin 32395 -> 0 bytes doc/src/Eqs/pair_edpd_force.tex | 33 ---- doc/src/Eqs/pair_edpd_gov.jpg | Bin 17725 -> 0 bytes doc/src/Eqs/pair_edpd_gov.tex | 15 -- doc/src/Eqs/pair_edpd_heat.jpg | Bin 46952 -> 0 bytes doc/src/Eqs/pair_edpd_heat.tex | 29 --- doc/src/Eqs/pair_edpd_kappa.jpg | Bin 5626 -> 0 bytes doc/src/Eqs/pair_edpd_kappa.tex | 9 - doc/src/Eqs/pair_mdpd_force.jpg | Bin 19465 -> 0 bytes doc/src/Eqs/pair_mdpd_force.tex | 17 -- doc/src/Eqs/pair_mgpt.jpg | Bin 12874 -> 0 bytes doc/src/Eqs/pair_mgpt.tex | 12 -- doc/src/Eqs/pair_mie.jpg | Bin 4686 -> 0 bytes doc/src/Eqs/pair_mie.tex | 10 -- doc/src/Eqs/pair_mie2.jpg | Bin 6502 -> 0 bytes doc/src/Eqs/pair_mie2.tex | 9 - doc/src/Eqs/pair_mm3_switch3.jpg | Bin 11018 -> 0 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{\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij}, -$$ - -$$ - \omega_{C}(r) = 1 - r/r_c, -$$ - -$$ - \alpha_{ij} = A\cdot k_B(T_i + T_j)/2, -$$ - -$$ - \omega_{D}(r) = \omega^2_{R}(r) = (1-r/r_c)^s, -$$ - -$$ - \sigma_{ij}^2 = 4\gamma k_B T_i T_j/(T_i + T_j), -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_edpd_gov.jpg b/doc/src/Eqs/pair_edpd_gov.jpg deleted file mode 100644 index 10b303a218b0fa1f1bcf78fa6a416162189f2cd0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 17725 zcmb@t1yEeU*Dp9YGX%E;*T6u45Fxk*8-fkaAi)9z9h~3<3(nxdWzgX62@XSm;4ruc zcbCoo?W^7I?N;sXSGDI>-P8AW_qnIKZ};gwztfL1kIMiOh@7Gv00RRP@ciEectita z09cs+q5s^m{t-4V_J0T;7Z(Q?hz|k*@qs|l6XGWz0wMw+kdTy+h?s!J5@Sb1+Ffg&O0XVp%cx24@#@S?`dZq=ng74*Y&8%G90>8%PCl^=C!eG!T({j18@JVtt$g zJi+=;F)UJm1mLDnYl+L*A|lLkP2I`BhAEyF+}c^$orRG^7dZY&B ze5VdhXY(LJ#$~i&Yohq&$vMOhL`F2$zW*lw@HQU@E3du%oo&x8Okmw;D%0LdborXg zsxQ6EV5Of-NFlleJ@`YYz+{lKue^S@+epIxXW<{$TJv(4;XCNDqD6PFJ{u>lOMcM{ 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j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}), -$$ - -$$ - C_v\frac{\mathrm{d} T_i}{\mathrm{d} t}= q_{i} = \sum_{i\neq j}(q_{ij}^{C}+q_{ij}^{V}+q_{ij}^{R}), -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_edpd_heat.jpg b/doc/src/Eqs/pair_edpd_heat.jpg deleted file mode 100644 index b9256a1d13301ad83ffe4bb538b10090aa73b223..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 46952 zcmb@t2T)Vrw=W)w0)iBgUZsjO>7A%_5%>zyn-Gc+iu4{31e6v!(p8$25PFA5C(@*b z-a_v+v;-c%`{vHvJ9Gc{|L&W&GLzXS=bXJ)&fatOTA$Bn-A>&u0VrRqYN!J6@bCdV zcOSs*EI#3UpS$SBAjkdl*=E@NO6t2d<-a4gfwC9sw2J zZ5MzAfCs=Qz`HZRzuSEx!h6I7c=#lDr_Cq`L{SPDGd2lxr;oTVpDgZt{0RQga5|G?^KyY^k51;CZ2*IP5 zZ>`)uC2;(xJfs$F9|^5mCKP+6Ywe!+^Qhx7r?`h6sQPvWKt^!qCKUk{00_7#{>cIO z@&%uRo%l-#$A8;=P`s-6a(K0oh^E5~98~Lp`R-z=kU}MD71kAb5qV#pR<`TFA&#eo z5|H?c*gm?9rPQWtt7*v8WoX(t(1kYnlGMH7l!5Gxu-`4`BUK5ej zhqcn78KHpOT8pIKIK}VSbegyH1UO!KoQ5fx%|hQ;;NqXAvA~~`Bf@09{rAp-1clsn 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\beta _{ij} \omega_{RT}(r_{ij}) d {t^{ - 1/2}} \xi_{ij}^e, -$$ - -$$ - \omega_{CT}(r)=\omega_{RT}^2(r)=\left(1-r/r_{ct}\right)^{s_T}, -$$ - -$$ - k_{ij}=C_v^2\kappa(T_i + T_j)^2/4k_B, -$$ - -$$ - \beta_{ij}^2=2k_Bk_{ij}, -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_edpd_kappa.jpg b/doc/src/Eqs/pair_edpd_kappa.jpg deleted file mode 100644 index 158974d37427261ccecdedbc98ed7503ad82760f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5626 zcmb7|XD}Szzs7g%vR3b+M_FZ&L~pA^304G)sEMCm7fV)`D8UcG>Lm#wRt-V)-U(5n zL>FCb2qAiK<=(k7d2#GXDd)wz%$)palRyKw=0Hm<04cXyEm-xaq|1 z8iay)tTBnXl^uKHs-J(-hb84zbxPQHUCjb0Kz{~-XaUNA%i^tqEFR~-GRAb{A@!R0 z&-?NPl=xIzQLT!TK@e@mmTz5ccE9svu?tin{uTHX4h{(#DqLh$oV-l@(i_23bxu|5 zm2_6F8kSCnR6!Y~CQwPPkUflum($*-dxMg5SUM>e%CvCbkg20K+mNZ4F3W+_??@l~ zoY^)BGEFU}TgW3?*yW%#H-~|cin?&>NV;=>~7|Jxfql4>;5I#-VilG8W zwtf=@v4Eahhr#jy3LkZ8^76#pT)1!YDADs2n!G^2rSrLwMp|h{w7U#EnEm^|6S=8P 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-\documentclass[12pt]{article} - -\begin{document} - -$$ - \mathbf{F}_{ij}^C = Aw_c(r_{ij})\mathbf{e}_{ij} + B(\rho_i+\rho_j)w_d(r_{ij})\mathbf{e}_{ij}, -$$ - -$$ - \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij}, -$$ - -$$ - \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij}, -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_mgpt.jpg b/doc/src/Eqs/pair_mgpt.jpg deleted file mode 100644 index 2bede7f90f603e9c280e24fca18b376d4f8281a0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12874 zcmd72cTiK|_dXb!G-(mA(ITM)2r5cYnt&on5P{GMh|;75q!(!dQUyY20@4$DC;>tT zMS4?uN2T}Pq^`f+`Fy{>-|Rm-v%9nV-kEpanR{o>eV=>Ixz9Q8b2)bT8^DTuj(85B zpr8Q2|6PE~Nx)M84HY#tH5JXjiH3&e3hh-o+JA$Ek&*r?8w(J~#=^#Sjg#y8HTGK^ zY-~3`H*Rrr^YZduyM70JhX>5X!^?B|6~IUbP^0pspkM=Bwg9*Q6aY%9|6$|52F(>J zYFbJdR8+KA=;;^%018SfY5>g@HX!Xa(0xVrJDPMHZ}=sYP^OL_ 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a/doc/src/Eqs/pair_multi_lucy.tex b/doc/src/Eqs/pair_multi_lucy.tex deleted file mode 100644 index 7c310ab88b..0000000000 --- a/doc/src/Eqs/pair_multi_lucy.tex +++ /dev/null @@ -1,10 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -$$ - F_{i}^{DD}(\rho_i,\rho_j,r_{ij}) = \frac{1}{2} \omega_{DD}\left(r_{ij}\right) - \left[A\left(\rho_i\right) + A\left(\rho_j\right)\right]e_{ij} -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_multi_lucy2.jpg b/doc/src/Eqs/pair_multi_lucy2.jpg deleted file mode 100644 index 2edf0b56fd52f42db984afdf77e49ee6f92c778c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 16516 zcmeHt2UJtr*6xOYG!bc16{HJ7=)H<`kzND?(h0qXCP5HEdPk{Jq=C$`e zkSJh)KwdoO+;i^x%NY0G|9@|c_kMTA%$|E??!DIh)?90UYp!4>F^j-eb!9bW00##L zc!d1`m?iRSO1@BA0MOI~xB&nl1n_XA09>p_hrLh_hXQz59S5shXJ-981A+i>b#|K( zAi$Pg#$L-}1z_C9ei8oEejUFM_=UhP1b!j#3xQt<{7*#So`r{vi2RWg}`432=WVvO7aUy3JEX^2ulh}NQwvm|4|tL+yg8C55NX+0lWZz 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B!w>)f diff --git a/doc/src/Eqs/polymorphic1.tex b/doc/src/Eqs/polymorphic1.tex deleted file mode 100644 index b4b925ccf8..0000000000 --- a/doc/src/Eqs/polymorphic1.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ -E=\frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(r_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] -$$ - -\end{document} diff --git a/doc/src/Eqs/polymorphic2.jpg b/doc/src/Eqs/polymorphic2.jpg deleted file mode 100644 index 05133f484964a91c440fc096395e3ec71a2316bd..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7156 zcmb_>cTf{fw{~bkK&lX>*GLU2h#*}+AVFFPEfl2_BoR=WiXu&<69`SJ5PCNWO%PFf z4?T1UB3%$c@P~Z9-^_jgxO3-z_s)E0XU@#d?(8|c`FF5$Dh39I3yc?;82<`83k&cfCp#AxCp#zSC6K`7OWb@soSaug zukZ;93JVKgx-2FkCL|#sBrJ5^4q#ydSksEq&~O6IzW@XPGyqzu;iPTVRhpv?>>!=ol^iz|5{xOaFz~(r{bmmcdG2C*g1fC%3F`II$hRfEXOHg 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\left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -V_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -F_{IJ}\left(X\right)=-X \\ -P_{IJ}\left(\Delta r\right)=1 \\ -W_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -G_{JIK}\left(\theta\right)=\left(cos\theta+\frac{1}{3}\right)^2 -\end{array}\right. -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/polymorphic5.jpg b/doc/src/Eqs/polymorphic5.jpg deleted file mode 100644 index 500238b2a9b5b96c752cc3a8e3e260624d8111a1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 30052 zcmd3NXHXPh-{p`bD3U>PngNC=NRpgk21&yJk|jzSlH??!}U;^L(aPj`BJv@9uTq2yi 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zcV92hS?NkcbMf;<2NW*-@75UWRv(h+7CWn~MwMVbxog)*RTt*A8|})2wSj^C5D*cWc3km52YAYptZnZ?+A;re zOz$QyQW^QPW6icyQc3K?>y8yDNiLg!t+H^G-zGCF=i&H8v1K#O{rkh-lRtAcHx%{k z?e_EsrN8{uGe`XukmdMPg8p&p31X9b^J37 z4Ax!rU=1k|WQtvky6?9IPxpD9CtJIJxz|hgz7T%wPk2|hn+=YwupyV=(=@nKfYcUe*2w4 zuD__3=L^JUc_BZ)Kx%#DP(MIYv8Ea(%K5Olt@I#+{9!guX0eiAClNHx+|65p3`YWd zH!v)}{ijhJ+JG$fE_D8Eea2--}AEQ!LGe z!7;%XrmtkKFtYG?vn5y({~v%YfCNE>G4Qd#WZlQOWyPL4h;nge{nGlb7<6x*oZtUL z;i4e3B@AV*HJEX24Es@b z@)Vv@9heU)#%`qjTi{j*NVt>ivL-LupSa+6ATFi -including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + \frac{\mathrm{d}^2 \mathbf{r}_i}{\mathrm{d} t^2}= + \frac{\mathrm{d} \mathbf{v}_i}{\mathrm{d} t} + =\mathbf{F}_{i}=\sum_{i\neq j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}) \\ + C_v\frac{\mathrm{d} T_i}{\mathrm{d} t}= q_{i} = \sum_{i\neq j}(q_{ij}^{C}+q_{ij}^{V}+q_{ij}^{R}), -.. image:: Eqs/pair_edpd_force.jpg - :align: center +where the three components of :math:`F_{i}` including the conservative +force :math:`F_{ij}^C`, dissipative force :math:`F_{ij}^D` and random +force :math:`F_{ij}^R` are expressed as -in which the exponent of the weighting function s can be defined as a temperature-dependent -variable. The heat flux between particles accounting for the -collisional heat flux qC, viscous -heat flux qV, and random heat flux -qR are given by +.. math:: -.. image:: Eqs/pair_edpd_heat.jpg - :align: center + \mathbf{F}_{ij}^{C} & = \alpha_{ij}{\omega_{C}}(r_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{D} & = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{R} & = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij} \\ + \omega_{C}(r) & = 1 - r/r_c \\ + \alpha_{ij} & = A\cdot k_B(T_i + T_j)/2 \\ + \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^s \\ + \sigma_{ij}^2 & = 4\gamma k_B T_i T_j/(T_i + T_j) -where the mesoscopic heat friction κ is given by +in which the exponent of the weighting function *s* can be defined as a +temperature-dependent variable. The heat flux between particles +accounting for the collisional heat flux :math:`q^C`, viscous heat flux +:math:`q^V`, and random heat flux :math:`q^R` are given by -.. image:: Eqs/pair_edpd_kappa.jpg - :align: center +.. math:: -with υ being the kinematic -viscosity. For more details, see Eq.(15) in :ref:`(Li2014\_JCP) `. + q_i^C & = \sum_{j \ne i} k_{ij} \omega_{CT}(r_{ij}) \left( \frac{1}{T_i} - \frac{1}{T_j} \right) \\ + q_i^V & = \frac{1}{2 C_v}\sum_{j \ne i}{ \left\{ \omega_D(r_{ij})\left[\gamma_{ij} \left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right)^2 - \frac{\left( \sigma _{ij} \right)^2}{m}\right] - \sigma _{ij} \omega_R(r_{ij})\left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right){\xi_{ij}} \right\} } \\ + q_i^R & = \sum_{j \ne i} \beta _{ij} \omega_{RT}(r_{ij}) d {t^{ - 1/2}} \xi_{ij}^e \\ + \omega_{CT}(r) & =\omega_{RT}^2(r)=\left(1-r/r_{ct}\right)^{s_T} \\ + k_{ij} & =C_v^2\kappa(T_i + T_j)^2/4k_B \\ + \beta_{ij}^2 & = 2k_Bk_{ij} + +where the mesoscopic heat friction :math:`\kappa` is given by + +.. math:: + + \kappa = \frac{315k_B\upsilon }{2\pi \rho C_v r_{ct}^5}\frac{1}{Pr}, + + +with :math:`\upsilon` being the kinematic viscosity. For more details, +see Eq.(15) in :ref:`(Li2014\_JCP) `. The following coefficients must be defined in eDPD system for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above. * A (force units) -* gamma (force/velocity units) +* :math:`\gamma` (force/velocity units) * power\_f (positive real) * cutoff (distance units) * kappa (thermal conductivity units) @@ -112,104 +127,107 @@ the examples above. * optional keyword = power or kappa The keyword *power* or *kappa* is optional. Both "power" and "kappa" -require 4 parameters c1, c2, -c4, c4 showing the temperature dependence -of the exponent

    s(T) = -power\_f\*(1+c1\*(T-1)+c2\*(T-1)2 -+c3\*(T-1)3+c4\*(T-1)4)
    -and of the mesoscopic heat friction
    -sT(T) = -kappa\*(1+c1\*(T-1)+c2\*(T-1)2 -+c3\*(T-1)3+c4\*(T-1)4)
    -If the keyword *power* or *kappa* is not specified, the eDPD system -will use constant power\_f and kappa, which is independent to -temperature changes. +require 4 parameters :math:`c_1, c_2, c_3, c_4` showing the temperature +dependence of the exponent :math:`s(T) = \mathrm{power}_f ( 1+c_1 +(T-1) + c_2 (T-1)^2 + c_3 (T-1)^3 + c_4 (T-1)^4 )` and of the mesoscopic +heat friction :math:`s_T(T) = \kappa (1 + c_1 (T-1) + c_2 (T-1)^2 + c_3 +(T-1)^3 + c_4 (T-1)^4)`. If the keyword *power* or *kappa* is not +specified, the eDPD system will use constant power\_f and +:math:`\kappa`, which is independent to temperature changes. ---------- -The *mdpd/rhosum* style computes the local particle mass density rho -for mDPD particles by kernel function interpolation. +The *mdpd/rhosum* style computes the local particle mass density +:math:`\rho` for mDPD particles by kernel function interpolation. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above. * cutoff (distance units) - ---------- - The *mdpd* style computes the many-body interactions between mDPD particles following the formulations in :ref:`(Li2013\_POF) `. The dissipative and random forces are in the form same as the classical DPD, but the conservative force is local density dependent, which are given by -.. image:: Eqs/pair_mdpd_force.jpg - :align: center +.. math:: -where the first term in FC with a -negative coefficient A < 0 stands for an attractive force within an -interaction range rc, and the second -term with B > 0 is the density-dependent repulsive force within an -interaction range rd. + \mathbf{F}_{ij}^C & = Aw_c(r_{ij})\mathbf{e}_{ij} + B(\rho_i+\rho_j)w_d(r_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{D} & = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{R} & = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij} + +where the first term in :math:`F_C` with a negative coefficient :math:`A +< 0` stands for an attractive force within an interaction range +:math:`r_c`, and the second term with :math:`B > 0` is the +density-dependent repulsive force within an interaction range +:math:`r_d`. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above. * A (force units) * B (force units) -* gamma (force/velocity units) +* :math:`\gamma` (force/velocity units) * cutoff\_c (distance units) * cutoff\_d (distance units) - ---------- - The *tdpd* style computes the pairwise interactions and chemical concentration fluxes for tDPD particles following the formulations in :ref:`(Li2015\_JCP) `. The time evolution of a tDPD particle is governed by the conservation of momentum and concentration given by -.. image:: Eqs/pair_tdpd_gov.jpg - :align: center +.. math:: -where the three components of Fi -including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + \frac{\mathrm{d}^2 \mathbf{r}_i}{\mathrm{d} t^2} & = \frac{\mathrm{d} \mathbf{v}_i}{\mathrm{d} t}=\mathbf{F}_{i}=\sum_{i\neq j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}) \\ + \frac{\mathrm{d} C_{i}}{\mathrm{d} t} & = Q_{i} = \sum_{i\neq j}(Q_{ij}^{D}+Q_{ij}^{R}) + Q_{i}^{S} -.. image:: Eqs/pair_tdpd_force.jpg - :align: center +where the three components of :math:`F_{i}` including the conservative +force :math:`F_{ij}^C`, dissipative force :math:`F_{ij}^C` and random +force :math:`F_{ij}^C` are expressed as + +.. math:: + + \mathbf{F}_{ij}^{C} & = A{\omega_{C}}(r_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{D} & = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij} \\ + \mathbf{F}_{ij}^{R} & = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij} \\ + \omega_{C}(r) & = 1 - r/r_c \\ + \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^{\rm power\_f} \\ + \sigma^2 = 2\gamma k_B T The concentration flux between two tDPD particles includes the Fickian -flux QijD and random flux -QijR, which are given by +flux :math:`Q_{ij}^D` and random flux :math:`Q_{ij}^R`, which are given +by -.. image:: Eqs/pair_tdpd_flux.jpg - :align: center +.. math:: + + Q_{ij}^D & = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right) \\ + Q_{ij}^R & = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij} \\ + w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power\_{cc}} \\ + \epsilon_{ij}^2 & = m_s^2\kappa_{ij}\rho where the parameters kappa and epsilon determine the strength of the -Fickian and random fluxes. ms -is the mass of a single solute molecule. In general, ms is much smaller than the mass of -a tDPD particle m. For more details, see -:ref:`(Li2015\_JCP) `. +Fickian and random fluxes. :math:`m_s` is the mass of a single solute +molecule. In general, :math:`m_s` is much smaller than the mass of a +tDPD particle *m*\ . For more details, see :ref:`(Li2015\_JCP) +`. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above. * A (force units) -* gamma (force/velocity units) +* :math:`\gamma` (force/velocity units) * power\_f (positive real) * cutoff (distance units) * cutoff\_CC (distance units) -* kappa\_i (diffusivity units) -* epsilon\_i (diffusivity units) +* :math:`\kappa_i` (diffusivity units) +* :math:`\epsilon_i` (diffusivity units) * power\_cc\_i (positive real) The last 3 values must be repeated Nspecies times, so that values for @@ -218,10 +236,8 @@ the "I" suffix. In the first pair\_coeff example above for pair\_style tdpd, Nspecies = 1. In the second example, Nspecies = 2, so 3 additional coeffs are specified (for species 2). - ---------- - **Example scripts** There are example scripts for using all these pair styles in @@ -262,10 +278,8 @@ concentration profiles of the two chemical species as .. image:: JPG/examples_tdpd.jpg :align: center - ---------- - **Mixing, shift, table, tail correction, restart, rRESPA info**\ : The styles *edpd*\ , *mdpd*\ , *mdpd/rhosum* and *tdpd* do not support @@ -282,7 +296,6 @@ that reads a restart file. Restrictions """""""""""" - The pair styles *edpd*\ , *mdpd*\ , *mdpd/rhosum* and *tdpd* are part of the USER-MESO package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for diff --git a/doc/src/pair_mgpt.rst b/doc/src/pair_mgpt.rst index 646bbac84a..53531289e3 100644 --- a/doc/src/pair_mgpt.rst +++ b/doc/src/pair_mgpt.rst @@ -33,8 +33,13 @@ multi-ion interatomic potentials in d-band transition metals, with a volume-dependent, real-space total-energy functional for the N-ion elemental bulk material in the form -.. image:: Eqs/pair_mgpt.jpg - :align: center +.. math:: + + E_{\rm tot}({\bf R}_1 \ldots {\bf R}_N) = NE_{\rm vol}(\Omega ) + + \frac{1}{2} \sum _{i,j} \mbox{}^\prime \ v_2(ij;\Omega ) + + \frac{1}{6} \sum _{i,j,k} \mbox{}^\prime \ v_3(ijk;\Omega ) + + \frac{1}{24} \sum _{i,j,k,l} \mbox{}^\prime \ v_4(ijkl;\Omega ) + where the prime on each summation sign indicates the exclusion of all self-interaction terms from the summation. The leading volume term diff --git a/doc/src/pair_mie.rst b/doc/src/pair_mie.rst index 61eeb1f0f4..ec037b8d1a 100644 --- a/doc/src/pair_mie.rst +++ b/doc/src/pair_mie.rst @@ -32,14 +32,19 @@ Description The *mie/cut* style computes the Mie potential, given by -.. image:: Eqs/pair_mie.jpg - :align: center +.. math:: + + E = C \epsilon \left[ \left(\frac{\sigma}{r}\right)^{\gamma_{rep}} - \left(\frac{\sigma}{r}\right)^{\gamma_{att}} \right] + \qquad r < r_c + Rc is the cutoff and C is a function that depends on the repulsive and attractive exponents, given by: -.. image:: Eqs/pair_mie2.jpg - :align: center +.. math:: + + C = \left(\frac{\gamma_{rep}}{\gamma_{rep}-\gamma_{att}}\right) \left(\frac{\gamma_{rep}}{\gamma_{att}}\right)^{\left(\frac{\gamma_{att}}{\gamma_{rep}-\gamma_{att}}\right)} + Note that for 12/6 exponents, C is equal to 4 and the formula is the same as the standard Lennard-Jones potential. diff --git a/doc/src/pair_mm3_switch3_coulgauss_long.rst b/doc/src/pair_mm3_switch3_coulgauss_long.rst index 865014e597..ea1427a61f 100644 --- a/doc/src/pair_mm3_switch3_coulgauss_long.rst +++ b/doc/src/pair_mm3_switch3_coulgauss_long.rst @@ -40,26 +40,39 @@ Description The *mm3/switch3/coulgauss/long* style evaluates the MM3 vdW potential :ref:`(Allinger) ` -.. image:: Eqs/pair_mm3_switch3.jpg - :align: center +.. math:: + + E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\ + r_{v,ij} & = r_{v,i} + r_{v,j} \\ + \epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j} + , which goes smoothly to zero at the cutoff r\_c as defined by the switching function -.. image:: Eqs/pair_switch3.jpg - :align: center +.. math:: + + S_3(r) = \left\lbrace \begin{array}{ll} + 1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\ + 3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\ + 0 & \quad\mathrm{if}\quad r >= r_\mathrm{c} + \end{array} \right. + where w is the width defined in the arguments. This potential is combined with Coulomb interaction between Gaussian charge densities: -.. image:: Eqs/pair_coulgauss.jpg - :align: center +.. math:: -where qi and qj are the -charges on the 2 atoms, epsilon is the dielectric constant which -can be set by the :doc:`dielectric ` command, gamma\_i and gamma\_j -are the widths of the Gaussian charge distribution and erf() is the error-function. -This style has to be used in conjunction with the :doc:`kspace_style ` command + E & = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} + + +where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, +epsilon is the dielectric constant which can be set by the +:doc:`dielectric ` command, ::math:`\gamma_i` and +:math:`\gamma_j` are the widths of the Gaussian charge distribution and +erf() is the error-function. This style has to be used in conjunction +with the :doc:`kspace_style ` command If one cutoff is specified it is used for both the vdW and Coulomb terms. If two cutoffs are specified, the first is used as the cutoff @@ -71,14 +84,12 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* epsilon (energy) -* r\_v (distance) -* gamma (distance) - +* :math:`\epsilon` (energy) +* :math:`r_v` (distance) +* :math:`\gamma` (distance) ---------- - **Mixing, shift, table, tail correction, restart, rRESPA info**\ : Mixing rules are fixed for this style as defined above. diff --git a/doc/src/pair_momb.rst b/doc/src/pair_momb.rst index d923bd7b90..7a4dff52cc 100644 --- a/doc/src/pair_momb.rst +++ b/doc/src/pair_momb.rst @@ -36,30 +36,31 @@ described comprehensively in :ref:`(Fichthorn) ` and :ref:`(Zhou) `. Grimme's method is widely used to correct for dispersion in density functional theory calculations. -.. image:: Eqs/pair_momb.jpg - :align: center +.. math:: + + E & = D_0 [\exp^{-2 \alpha (r-r_0)} - 2\exp^{-\alpha (r-r_0)}] - s_6 \frac{C_6}{r^6} f_{damp}(r,R_r) \\ + f_{damp}(r,R_r) & = \frac{1}{1 + \exp^{-d(r/R_r - 1)}} + For the *momb* pair style, the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the data file or restart files read by the :doc:`read_data ` as described below: -* D0 (energy units) -* alpha (1/distance units) -* r0 (distance units) -* C6 (energy\*distance\^6 units) -* Rr (distance units, typically sum of atomic vdW radii) - +* :math:`D_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`r_0` (distance units) +* :math:`C_6` (energy\*distance\^6 units) +* :math:`R_r` (distance units, typically sum of atomic vdW radii) ---------- - Restrictions """""""""""" - This style is part of the USER-MISC package. It is only enabled if -LAMMPS is built with that package. See the :doc:`Build package ` doc page on for more info. +LAMMPS is built with that package. See the :doc:`Build package +` doc page on for more info. Related commands """""""""""""""" @@ -74,18 +75,12 @@ Related commands .. _Grimme: - - **(Grimme)** Grimme, J Comput Chem, 27(15), 1787-1799 (2006). .. _Fichthorn: - - **(Fichthorn)** Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016). .. _Zhou4: - - **(Zhou)** Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014). diff --git a/doc/src/pair_morse.rst b/doc/src/pair_morse.rst index 1eb3d53ed0..3883fb3855 100644 --- a/doc/src/pair_morse.rst +++ b/doc/src/pair_morse.rst @@ -56,8 +56,11 @@ Description Style *morse* computes pairwise interactions with the formula -.. image:: Eqs/pair_morse.jpg - :align: center +.. math:: + + E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + \qquad r < r_c + Rc is the cutoff. @@ -83,8 +86,11 @@ The *morse/smooth/linear* variant is similar to the lj/smooth/linear variant in that it adds to the potential a shift and a linear term so that both, potential energy and force, go to zero at the cut-off: -.. image:: Eqs/pair_morse_smooth_linear.jpg - :align: center +.. math:: + + \phi\left(r\right) & = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] \qquad r < r_c \\ + E\left(r\right) & = \phi\left(r\right) - \phi\left(R_c\right) - \left(r - R_c\right) \left.\frac{d\phi}{d r} \right|_{r=R_c} \qquad r < R_c + The syntax of the pair\_style and pair\_coeff commands are the same for the *morse* and *morse/smooth/linear* styles. @@ -93,10 +99,12 @@ the *morse* and *morse/smooth/linear* styles. ---------- -A version of the *morse* style with a soft core, *morse/soft*\ , suitable for use in -free energy calculations, is part of the USER-FEP package and is documented with -the :doc:`pair_style */soft ` styles. The version with soft core is only -available if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +A version of the *morse* style with a soft core, *morse/soft*\ , +suitable for use in free energy calculations, is part of the USER-FEP +package and is documented with the :doc:`pair_style */soft +` styles. The version with soft core is only available if +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. ---------- diff --git a/doc/src/pair_multi_lucy.rst b/doc/src/pair_multi_lucy.rst index 6363dd9b7d..e116951550 100644 --- a/doc/src/pair_multi_lucy.rst +++ b/doc/src/pair_multi_lucy.rst @@ -30,29 +30,37 @@ Style *multi/lucy* computes a density-dependent force following from the many-body form described in :ref:`(Moore) ` and :ref:`(Warren) ` as -.. image:: Eqs/pair_multi_lucy.jpg - :align: center +.. math:: -which consists of a density-dependent function, A(rho), and a -radial-dependent weight function, omegaDD(rij). The radial-dependent -weight function, omegaDD(rij), is taken as the Lucy function: + F_{i}^{DD}(\rho_i,\rho_j,r_{ij}) = \frac{1}{2} \omega_{DD}\left(r_{ij}\right) + \left[A\left(\rho_i\right) + A\left(\rho_j\right)\right]e_{ij} + + +which consists of a density-dependent function, :math:`A(\rho)`, and a +radial-dependent weight function, :math:`\omega_{DD}(r_{ij})`. The +radial-dependent weight function, :math:`\omega_{DD}(r_{ij})`, is taken +as the Lucy function: + +.. math:: + + \omega_{DD}\left(r_{ij}\right) = \left(1+\frac{3r_{ij}}{r_{cut}}\right)\left(1+\frac{r_{ij}}{r_{cut}}\right)^3 -.. image:: Eqs/pair_multi_lucy2.jpg - :align: center The density-dependent energy for a given particle is given by: -.. image:: Eqs/pair_multi_lucy_energy.jpg - :align: center +.. math:: + + u_{i}^{DD}\left(\rho_{i}\right) = \frac{\pi r_{cut}^4}{84} \int_{\rho_0}^{\rho_i} A\left(\rho'\right) d\rho' + See the supporting information of :ref:`(Brennan) ` or the publication by :ref:`(Moore) ` for more details on the functional form. -An interpolation table is used to evaluate the density-dependent -energy (Integral(A(rho)drho) and force (A(rho)). Note that the -pre-factor to the energy is computed after the interpolation, thus the -Integral(A(rho)drho will have units of energy / length\^4. +An interpolation table is used to evaluate the density-dependent energy +(:math:`\int A(\rho') d\rho'`) and force (:math:`A(\rho')`). Note that +the pre-factor to the energy is computed after the interpolation, thus +the :math:`\int A(\rho') d \rho'` will have units of energy / length\^4. The interpolation table is created as a pre-computation by fitting cubic splines to the file values and interpolating the @@ -137,23 +145,24 @@ as-is to perform spline interpolation. In this case, the table values can be spaced in *density* uniformly or however you wish to position table values in regions of large gradients. -If used, the parameters "R" or "RSQ" are followed by 2 values *rlo* -and *rhi*\ . If specified, the density associated with each density-dependent -energy and force value is computed from these 2 values (at high accuracy), rather -than using the (low-accuracy) value listed in each line of the table. -The density values in the table file are ignored in this case. -For "R", distances uniformly spaced between *rlo* and *rhi* are -computed; for "RSQ", squared distances uniformly spaced between -*rlo\*rlo* and *rhi\*rhi* are computed. +If used, the parameters "R" or "RSQ" are followed by 2 values *rlo* and +*rhi*\ . If specified, the density associated with each +density-dependent energy and force value is computed from these 2 values +(at high accuracy), rather than using the (low-accuracy) value listed in +each line of the table. The density values in the table file are +ignored in this case. For "R", distances uniformly spaced between *rlo* +and *rhi* are computed; for "RSQ", squared distances uniformly spaced +between *rlo\*rlo* and *rhi\*rhi* are computed. .. note:: - If you use "R" or "RSQ", the tabulated distance values in the - file are effectively ignored, and replaced by new values as described - in the previous paragraph. If the density value in the table is not - very close to the new value (i.e. round-off difference), then you will - be assigning density-dependent energy and force values to a different density, - which is probably not what you want. LAMMPS will warn if this is occurring. + If you use "R" or "RSQ", the tabulated distance values in the file + are effectively ignored, and replaced by new values as described in + the previous paragraph. If the density value in the table is not + very close to the new value (i.e. round-off difference), then you + will be assigning density-dependent energy and force values to a + different density, which is probably not what you want. LAMMPS will + warn if this is occurring. Following a blank line, the next N lines list the tabulated values. On each line, the 1st value is the index from 1 to N, the 2nd value is diff --git a/doc/src/pair_multi_lucy_rx.rst b/doc/src/pair_multi_lucy_rx.rst index 5a56cfb48e..9d8d449b76 100644 --- a/doc/src/pair_multi_lucy_rx.rst +++ b/doc/src/pair_multi_lucy_rx.rst @@ -43,29 +43,37 @@ particle through a site-site interaction potential model. Style following from the many-body form described in :ref:`(Moore) ` and :ref:`(Warren) ` as -.. image:: Eqs/pair_multi_lucy.jpg - :align: center +.. math:: -which consists of a density-dependent function, A(rho), and a -radial-dependent weight function, omegaDD(rij). The radial-dependent -weight function, omegaDD(rij), is taken as the Lucy function: + F_{i}^{DD}(\rho_i,\rho_j,r_{ij}) = \frac{1}{2} \omega_{DD}\left(r_{ij}\right) + \left[A\left(\rho_i\right) + A\left(\rho_j\right)\right]e_{ij} + + +which consists of a density-dependent function, :math:`A(\rho)`, and a +radial-dependent weight function, :math:`\omega_{DD}(r_{ij})`. The +radial-dependent weight function, :math:`\omega_{DD}(r_{ij})`, is taken +as the Lucy function: + +.. math:: + + \omega_{DD}\left(r_{ij}\right) = \left(1+\frac{3r_{ij}}{r_{cut}}\right)\left(1+\frac{r_{ij}}{r_{cut}}\right)^3 -.. image:: Eqs/pair_multi_lucy2.jpg - :align: center The density-dependent energy for a given particle is given by: -.. image:: Eqs/pair_multi_lucy_energy.jpg - :align: center +.. math:: + + u_{i}^{DD}\left(\rho_{i}\right) = \frac{\pi r_{cut}^4}{84} \int_{\rho_0}^{\rho_i} A\left(\rho'\right) d\rho' + See the supporting information of :ref:`(Brennan) ` or the publication by :ref:`(Moore) ` for more details on the functional form. -An interpolation table is used to evaluate the density-dependent -energy (Integral(A(rho)drho) and force (A(rho)). Note that the -pre-factor to the energy is computed after the interpolation, thus the -Integral(A(rho)drho will have units of energy / length\^4. +An interpolation table is used to evaluate the density-dependent energy +(:math:`\int A(\rho') d \rho'`) and force (:math:`A(\rho')`). Note that +the pre-factor to the energy is computed after the interpolation, thus +the :math:`\int A(\rho') d\rho'` will have units of energy / length\^4. The interpolation table is created as a pre-computation by fitting cubic splines to the file values and interpolating the diff --git a/doc/src/pair_nb3b_harmonic.rst b/doc/src/pair_nb3b_harmonic.rst index 2f2270a6a5..7f6e1beef0 100644 --- a/doc/src/pair_nb3b_harmonic.rst +++ b/doc/src/pair_nb3b_harmonic.rst @@ -26,10 +26,12 @@ Description This pair style computes a non-bonded 3-body harmonic potential for the energy E of a system of atoms as -.. image:: Eqs/pair_nb3b_harmonic.jpg - :align: center +.. math:: -where *theta\_0* is the equilibrium value of the angle and *K* is a + E = K (\theta - \theta_0)^2 + + +where :math:`\theta_0` is the equilibrium value of the angle and *K* is a prefactor. Note that the usual 1/2 factor is included in *K*\ . The form of the potential is identical to that used in angle\_style *harmonic*\ , but in this case, the atoms do not need to be explicitly bonded. @@ -76,15 +78,15 @@ triplet of elements. Each entry has six arguments. The first three are atom types as referenced in the LAMMPS input file. The first argument specifies the central atom. The fourth argument indicates the *K* parameter. The -fifth argument indicates *theta\_0*. The sixth argument indicates a +fifth argument indicates :math:`\theta_0`. The sixth argument indicates a separation cutoff in Angstroms. For a given entry, if the second and third arguments are identical, then the entry is for a cutoff for the distance between types 1 and 2 -(values for *K* and *theta\_0* are irrelevant in this case). +(values for *K* and :math:`\theta_0` are irrelevant in this case). -For a given entry, if the first three arguments are all different, -then the entry is for the *K* and *theta\_0* parameters (the cutoff in +For a given entry, if the first three arguments are all different, then +the entry is for the *K* and :math:`\theta_0` parameters (the cutoff in this case is irrelevant). It is required that the potential file contains entries for *all* diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index c0cb35f8d1..d3a83f5567 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -31,64 +31,131 @@ Description The *polymorphic* pair style computes a 3-body free-form potential (:ref:`Zhou `) for the energy E of a system of atoms as -.. image:: Eqs/polymorphic1.jpg - :align: center +.. math:: -.. image:: Eqs/polymorphic2.jpg - :align: center + E & = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(r_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\ + X_{ij} & = \sum_{k=i_1,k\neq i,j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{IK}\left(\Delta r_{jik}\right) \\ + \Delta r_{jik} & = r_{ij}-\xi_{IJ}\cdot r_{ik} -.. image:: Eqs/polymorphic3.jpg - :align: center +where I, J, K represent species of atoms i, j, and k, :math:`i_1, ..., +i_N` represents a list of *i*\ 's neighbors, :math:`\delta_{ij}` is a +Dirac constant (i.e., :math:`\delta_{ij} = 1` when :math:`i = j`, and +:math:`\delta_{ij} = 0` otherwise), :math:`\eta_{ij}` is similar +constant that can be set either to :math:`\eta_{ij} = \delta_{ij}` or +:math:`\eta_{ij} = 1 - \delta_{ij}` depending on the potential type, +:math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})` +are pair functions, :math:`G_{JIK}(\cos(\theta))` is an angular +function, :math:`P_{IK}(\Delta r_{jik})` is a function of atomic spacing +differential :math:`\Delta r_{jik} = r_{ij} - \xi_{IJ} \cdot r_{ik}` +with :math:`\xi_{IJ}` being a pair-dependent parameter, and +:math:`F_{IJ}(X_{ij})` is a function of the local environment variable +:math:`X_{ij}`. This generic potential is fully defined once the +constants :math:`\eta_{ij}` and :math:`\xi_{IJ}`, and the six functions +:math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})`, +:math:`G_{JIK}(\cos(\theta))`, :math:`P_{IK}(\Delta r_{jik})`, and +:math:`F_{IJ}(X_{ij})` are given. Note that these six functions are all +one dimensional, and hence can be provided in an analytic or tabular +form. This allows users to design different potentials solely based on a +manipulation of these functions. For instance, the potential reduces to +Stillinger-Weber potential (:ref:`SW `) if we set -where I, J, K represent species of atoms i, j, and k, i\_1, ..., i\_N -represents a list of i's neighbors, delta\_ij is a Direc constant -(i.e., delta\_ij = 1 when i = j, and delta\_ij = 0 otherwise), eta\_ij is -similar constant that can be set either to eta\_ij = delta\_ij or eta\_ij -= 1 - delta\_ij depending on the potential type, U\_IJ(r\_ij), -V\_IJ(r\_ij), W\_IK(r\_ik) are pair functions, G\_JIK(cos(theta)) is an -angular function, P\_IK(delta r\_jik) is a function of atomic spacing -differential delta r\_jik = r\_ij - xi\_IJ\*r\_ik with xi\_IJ being a -pair-dependent parameter, and F\_IJ(X\_ij) is a function of the local -environment variable X\_ij. This generic potential is fully defined -once the constants eta\_ij and xi\_IJ, and the six functions U\_IJ(r\_ij), -V\_IJ(r\_ij), W\_IK(r\_ik), G\_JIK(cos(theta)), P\_IK(delta r\_jik), and -F\_IJ(X\_ij) are given. Note that these six functions are all one -dimensional, and hence can be provided in an analytic or tabular -form. This allows users to design different potentials solely based on -a manipulation of these functions. For instance, the potential reduces -to Stillinger-Weber potential (:ref:`SW `) if we set +.. math:: + + \left\{\begin{array}{l} + \eta_{ij} = \delta_{ij},\xi_{IJ}=0 \\ + U_{IJ}\left(r\right)=A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ + V_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ + F_{IJ}\left(X\right)=-X \\ + P_{IJ}\left(\Delta r\right)=1 \\ + W_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ + G_{JIK}\left(\theta\right)=\left(cos\theta+\frac{1}{3}\right)^2 + \end{array}\right. -.. image:: Eqs/polymorphic4.jpg - :align: center The potential reduces to Tersoff types of potential (:ref:`Tersoff ` or :ref:`Albe `) if we set -.. image:: Eqs/polymorphic5.jpg - :align: center +.. math:: + + \left\{\begin{array}{l} + \eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\ + U_{IJ}\left(r\right)=\frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\ + V_{IJ}\left(r\right)=\frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\ + F_{IJ}\left(X\right)=\left(1+X\right)^{-\frac{1}{2}} \\ + P_{IJ}\left(\Delta r\right)=exp\left(2\mu_{IK}\cdot \Delta r\right) \\ + W_{IJ}\left(r\right)=f_{c,IK}\left(r\right) \\ + G_{JIK}\left(\theta\right)=\gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right] + \end{array}\right. + + +.. math:: + + f_{c,IJ}=\left\{\begin{array}{lr} + 1, & r\leq r_{s,IJ} \\ + \frac{1}{2}+\frac{1}{2} cos \left[\frac{\pi \left(r-r_{s,IJ}\right)}{r_{c,IJ}-r_{s,IJ}}\right], & r_{s,IJ}`) type if we set -.. image:: Eqs/polymorphic7.jpg - :align: center +.. math:: -.. image:: Eqs/polymorphic6.jpg - :align: center + \left\{\begin{array}{l} + \eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\ + U_{IJ}\left(r\right)=\left\{\begin{array}{lr} + A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right), & r\leq r_{s,1,IJ} \\ + A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right)\cdot f_{c,1,IJ}\left(r\right), & r_{s,1,IJ}`) if we set -.. image:: Eqs/polymorphic9.jpg - :align: center +.. math:: -In the embedded atom method case, phi\_IJ(r\_ij) is the pair energy, -F\_I(X) is the embedding energy, X is the local electron density, and -f\_K(r) is the atomic electron density function. + \left\{\begin{array}{l} + \eta_{ij}=1-\delta_{ij},\xi_{IJ}=0 \\ + U_{IJ}\left(r\right)=\phi_{IJ}\left(r\right) \\ + V_{IJ}\left(r\right)=1 \\ + F_{II}\left(X\right)=-2F_I\left(X\right) \\ + P_{IJ}\left(\Delta r\right)=1 \\ + W_{IJ}\left(r\right)=f_{K}\left(r\right) \\ + G_{JIK}\left(\theta\right)=1 + \end{array}\right. + + +In the embedded atom method case, :math:`\phi_{IJ}(r_{ij})` is the pair +energy, :math:`F_I(X)` is the embedding energy, *X* is the local +electron density, and :math:`f_K(r)` is the atomic electron density function. If the tabulated functions are created using the parameters of sw, tersoff, and eam potentials, the polymorphic pair style will produce @@ -117,7 +184,7 @@ the potential file. Several files for polymorphic potentials are included in the potentials directory of the LAMMPS distribution. They have a "poly" suffix. -As an example, imagine the SiC\_tersoff.polymorphic file has tabulated +As an example, imagine the SiC\_tersoff.poly file has tabulated functions for Si-C tersoff potential. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: @@ -125,7 +192,7 @@ would use the following pair\_coeff command: .. parsed-literal:: - pair_coeff \* \* SiC_tersoff.polymorphic Si Si Si C + pair_coeff \* \* SiC_tersoff.poly Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the @@ -144,15 +211,16 @@ and are ignored by LAMMPS. The next line lists two numbers: .. parsed-literal:: - ntypes eta + ntypes :math:`\eta` Here ntypes represent total number of species defined in the potential -file, and eta = 0 or 1. The number ntypes must equal the total number -of different species defined in the pair\_coeff command. When eta = 1, -eta\_ij defined in the potential functions above is set to 1 - -delta\_ij, otherwise eta\_ij is set to delta\_ij. The next ntypes lines -each lists two numbers and a character string representing atomic -number, atomic mass, and name of the species of the ntypes elements: +file, and :math:`\eta = 0` or 1. The number ntypes must equal the total +number of different species defined in the pair\_coeff command. When +:math:`\eta = 1`, :math:\eta_{ij}` defined in the potential functions +above is set to :math:`1 - \delta_{ij}`, otherwise :math:`\eta_{ij}` is +set to :math:`\delta_{ij}`. The next ntypes lines each lists two numbers +and a character string representing atomic number, atomic mass, and name +of the species of the ntypes elements: .. parsed-literal:: @@ -167,18 +235,18 @@ The next ntypes\*(ntypes+1)/2 lines contain two numbers: .. parsed-literal:: - cut xi (1) - cut xi (2) + cut :math:`xi` (1) + cut :math:`xi` (2) ... - cut xi (ntypes\*(ntypes+1)/2) + cut :math:`xi` (ntypes\*(ntypes+1)/2) -Here cut means the cutoff distance of the pair functions, xi is the -same as defined in the potential functions above. The +Here cut means the cutoff distance of the pair functions, :math:`\xi` is +the same as defined in the potential functions above. The ntypes\*(ntypes+1)/2 lines are related to the pairs according to the -sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then -then ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ..., -ntypes (i.e., the sequence of the ij pairs follows 11, 22, ..., 12, -13, 14, ..., 23, 24, ...). +sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then then +ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ..., ntypes +(i.e., the sequence of the ij pairs follows 11, 22, ..., 12, 13, 14, +..., 23, 24, ...). The final blocks of the potential file are the U, V, W, P, G, and F functions are listed sequentially. First, U functions are given for @@ -200,8 +268,8 @@ point, (x1,x2)=range and then followed by n values evaluated uniformly over these argument ranges. The valid argument ranges of the functions are between 0 <= r <= cut for the U(r), V(r), W(r) functions, -cutmax <= delta\_r <= cutmax for the P(delta\_r) functions, --1 <= costheta <= 1 for the G(costheta) functions, and 0 <= X <= maxX -for the F(X) functions. +-1 <= :math:`\cos\theta` <= 1 for the G(:math:`\cos\theta`) functions, +and 0 <= X <= maxX for the F(X) functions. **Mixing, shift, table tail correction, restart**\ : diff --git a/doc/src/pair_resquared.rst b/doc/src/pair_resquared.rst index 0f287e150e..5739efa4af 100644 --- a/doc/src/pair_resquared.rst +++ b/doc/src/pair_resquared.rst @@ -35,8 +35,8 @@ Style *resquared* computes the RE-squared anisotropic interaction :ref:`(Everaers) `, :ref:`(Babadi) ` between pairs of ellipsoidal and/or spherical Lennard-Jones particles. For ellipsoidal interactions, the potential considers the ellipsoid as being comprised -of small spheres of size sigma. LJ particles are a single sphere of -size sigma. The distinction is made to allow the pair style to make +of small spheres of size :math:`\sigma`. LJ particles are a single sphere of +size :math:`\sigma`. The distinction is made to allow the pair style to make efficient calculations of ellipsoid/solvent interactions. Details for the equations used are given in the references below and @@ -54,20 +54,21 @@ above, or in the data file or restart files read by the commands: * A12 = Energy Prefactor/Hamaker constant (energy units) -* sigma = atomic interaction diameter (distance units) -* epsilon\_i_a = relative well depth of type I for side-to-side interactions -* epsilon\_i_b = relative well depth of type I for face-to-face interactions -* epsilon\_i_c = relative well depth of type I for end-to-end interactions -* epsilon\_j_a = relative well depth of type J for side-to-side interactions -* epsilon\_j_b = relative well depth of type J for face-to-face interactions -* epsilon\_j_c = relative well depth of type J for end-to-end interactions +* :math:`\sigma` = atomic interaction diameter (distance units) +* :math:`\epsilon_{i,a}` = relative well depth of type I for side-to-side interactions +* :math:`\epsilon_{i,b}` = relative well depth of type I for face-to-face interactions +* :math:`\epsilon_{i,c}` = relative well depth of type I for end-to-end interactions +* :math:`\epsilon_{j,a}` = relative well depth of type J for side-to-side interactions +* :math:`\epsilon_{j,b}` = relative well depth of type J for face-to-face interactions +* :math:`\epsilon_{j,c}` = relative well depth of type J for end-to-end interactions * cutoff (distance units) The parameters used depend on the type of the interacting particles, i.e. ellipsoids or LJ spheres. The type of a particle is determined by the diameters specified for its 3 shape parameters. If all 3 shape parameters = 0.0, then the particle is treated as an LJ sphere. The -epsilon\_i_\* or epsilon\_j_\* parameters are ignored for LJ spheres. If +:math:`\epsilon_{i,*}` or :math:`\epsilon_{j,*}` parameters are ignored +for LJ spheres. If the 3 shape parameters are > 0.0, then the particle is treated as an ellipsoid (even if the 3 parameters are equal to each other). @@ -79,20 +80,23 @@ the formulas in the supplementary document referenced above. A12 is the Hamaker constant as described in :ref:`(Everaers) `. In LJ units: -.. image:: Eqs/pair_resquared.jpg - :align: center +.. math:: -where rho gives the number density of the spherical particles -composing the ellipsoids and epsilon\_LJ determines the interaction -strength of the spherical particles. + A_{12} = 4\pi^2\epsilon_{\mathrm{LJ}}(\rho\sigma^3)^2 + + +where :math:`\rho` gives the number density of the spherical particles +composing the ellipsoids and :math:`\epsilon_{\mathrm{LJ}}` determines +the interaction strength of the spherical particles. For ellipsoid/LJ sphere interactions, the interaction is also computed by the formulas in the supplementary document referenced above. A12 has a modified form (see `here `_ for details): -.. image:: Eqs/pair_resquared2.jpg - :align: center +.. math:: + + A_{12} = 4\pi^2\epsilon_{\mathrm{LJ}}(\rho\sigma^3) For ellipsoid/LJ sphere interactions, a correction to the distance- of-closest approach equation has been implemented to reduce the error @@ -103,33 +107,35 @@ using the standard Lennard-Jones formula, which is much cheaper to compute than the ellipsoidal formulas. A12 is used as epsilon in the standard LJ formula: -.. image:: Eqs/pair_resquared3.jpg - :align: center +.. math:: -and the specified *sigma* is used as the sigma in the standard LJ -formula. + A_{12} = \epsilon_{\mathrm{LJ}} + +and the specified :math:`\sigma` is used as the :math:`\sigma` in the +standard LJ formula. When one of both of the interacting particles are ellipsoids, then -*sigma* specifies the diameter of the continuous distribution of -constituent particles within each ellipsoid used to model the -RE-squared potential. Note that this is a different meaning for -*sigma* than the :doc:`pair_style gayberne ` potential -uses. +:math:`\sigma` specifies the diameter of the continuous distribution of +constituent particles within each ellipsoid used to model the RE-squared +potential. Note that this is a different meaning for :math:`\sigma` +than the :doc:`pair_style gayberne ` potential uses. -The epsilon\_i and epsilon\_j coefficients are defined for atom types, -not for pairs of atom types. Thus, in a series of pair\_coeff -commands, they only need to be specified once for each atom type. +The :math:`\epsilon_i` and :math:`\epsilon_j` coefficients are defined +for atom types, not for pairs of atom types. Thus, in a series of +pair\_coeff commands, they only need to be specified once for each atom +type. -Specifically, if any of epsilon\_i_a, epsilon\_i_b, epsilon\_i_c are -non-zero, the three values are assigned to atom type I. If all the -epsilon\_i values are zero, they are ignored. If any of epsilon\_j_a, -epsilon\_j_b, epsilon\_j_c are non-zero, the three values are assigned -to atom type J. If all three epsilon\_i values are zero, they are -ignored. Thus the typical way to define the epsilon\_i and epsilon\_j -coefficients is to list their values in "pair\_coeff I J" commands when -I = J, but set them to 0.0 when I != J. If you do list them when I != -J, you should insure they are consistent with their values in other -pair\_coeff commands. +Specifically, if any of :math:`\epsilon_{i,a}`, :math:`\epsilon_{i,b}`, +:math:`\epsilon_{i,c}` are non-zero, the three values are assigned to +atom type I. If all the :math:`\epsilon_i` values are zero, they are +ignored. If any of :math:`\epsilon_{j,a}`, :math:`\epsilon_{j,b}`, +:math:`\epsilon_{j,c}` are non-zero, the three values are assigned to +atom type J. If all three :math:`\epsilon_i` values are zero, they are +ignored. Thus the typical way to define the :math:`\epsilon_i` and +:math:`\epsilon_j` coefficients is to list their values in "pair\_coeff +I J" commands when I = J, but set them to 0.0 when I != J. If you do +list them when I != J, you should insure they are consistent with their +values in other pair\_coeff commands. Note that if this potential is being used as a sub-style of :doc:`pair_style hybrid `, and there is no "pair\_coeff I I" @@ -142,8 +148,11 @@ For large uniform molecules it has been shown that the epsilon\_\*\_\* energy parameters are approximately representable in terms of local contact curvatures :ref:`(Everaers) `: -.. image:: Eqs/pair_resquared4.jpg - :align: center +.. math:: + + \epsilon_a = \sigma \cdot { \frac{a}{ b \cdot c } }; \epsilon_b = + \sigma \cdot { \frac{b}{ a \cdot c } }; \epsilon_c = \sigma \cdot { + \frac{c}{ a \cdot b } } where a, b, and c give the particle diameters. diff --git a/doc/src/pair_sdpd_taitwater_isothermal.rst b/doc/src/pair_sdpd_taitwater_isothermal.rst index c323cbab47..3a9c7e80be 100644 --- a/doc/src/pair_sdpd_taitwater_isothermal.rst +++ b/doc/src/pair_sdpd_taitwater_isothermal.rst @@ -49,7 +49,7 @@ Tait's equation of state: .. math:: - p = B [(\frac{\rho}{\rho_0})^{\gamma} - 1] + p = B \left[(\frac{\rho}{\rho_0})^{\gamma} - 1\right] where :math:`\gamma = 7` and :math:`B = c_0^2 \rho_0 / \gamma`, with :math:`\rho_0` being the reference density and :math:`c_0` the reference From d00f8fcd0ae029ba2dd976d5f066787b97b24a79 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 09:02:16 -0500 Subject: [PATCH 114/187] convert pair styles local/density to meam/c --- doc/src/Eqs/fld.jpg | Bin 3640 -> 0 bytes doc/src/Eqs/fld.tex | 9 -- doc/src/Eqs/fld2.jpg | Bin 4161 -> 0 bytes doc/src/Eqs/fld2.tex | 9 -- doc/src/Eqs/pair_local_density_energy.jpg | Bin 3045 -> 0 bytes doc/src/Eqs/pair_local_density_energy.tex | 11 -- .../pair_local_density_energy_implement.jpg | Bin 7981 -> 0 bytes .../pair_local_density_energy_implement.tex | 9 -- .../Eqs/pair_local_density_energy_multi.jpg | Bin 3464 -> 0 bytes .../Eqs/pair_local_density_energy_multi.tex | 9 -- .../Eqs/pair_local_density_indicator_func.jpg | Bin 9062 -> 0 bytes .../Eqs/pair_local_density_indicator_func.tex | 16 --- doc/src/Eqs/pair_local_density_ld.jpg | Bin 3098 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zaPSIIsnI>#02&q4a_H6Niy@w(Qlm_mJ;SIR2nCgP81jlwm5 f$$^6rW*cF?EQbU+W)fO|L0Gkw=@3-)o(Wr diff --git a/doc/src/Eqs/pair_meam_sw_spline.tex b/doc/src/Eqs/pair_meam_sw_spline.tex deleted file mode 100644 index 28abc433b5..0000000000 --- a/doc/src/Eqs/pair_meam_sw_spline.tex +++ /dev/null @@ -1,23 +0,0 @@ -\documentclass[showpacs,amsmath,amssymb,prb]{revtex4} - - -\usepackage{graphicx} -\usepackage{dcolumn} -\usepackage{bm} - -\newcommand{\etal}{{\em et al.}} -\newcommand{\OO}{{\mathcal{O}}} -\newtheorem{theorem}{Theorem} - -\begin{document} - -\begin{eqnarray} -E & = & E_{MEAM} + E_{SW} \nonumber \\ -E_{MEAM} & = & \sum _{IJ} \phi (r_{IJ}) + \sum _{I} U(\rho _I) \nonumber \\ -E_{SW} & = & \sum _{I} \sum _{JK} F(r_{IJ}) \, F(r_{IK}) \, G(\cos(\theta _{JIK})) \nonumber \\ -\rho _I & = & \sum _J \rho(r_{IJ}) + \sum _{JK} f(r_{IJ}) \, f(r_{IK}) \, g(\cos(\theta _{JIK})) \nonumber -\end{eqnarray} - -\end{document} - - diff --git a/doc/src/pair_lj_switch3_coulgauss_long.rst b/doc/src/pair_lj_switch3_coulgauss_long.rst index cc7263b36e..816d6b4427 100644 --- a/doc/src/pair_lj_switch3_coulgauss_long.rst +++ b/doc/src/pair_lj_switch3_coulgauss_long.rst @@ -40,26 +40,35 @@ Description The *lj/switch3/coulgauss* style evaluates the LJ vdW potential -.. image:: Eqs/pair_lj_switch3.jpg - :align: center +.. math:: + + E = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6} \right] , which goes smoothly to zero at the cutoff r\_c as defined by the switching function -.. image:: Eqs/pair_switch3.jpg - :align: center +.. math:: + + S_3(r) = \left\lbrace \begin{array}{ll} + 1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\ + 3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\ + 0 & \quad\mathrm{if}\quad r >= r_\mathrm{c} + \end{array} \right. + where w is the width defined in the arguments. This potential is combined with Coulomb interaction between Gaussian charge densities: -.. image:: Eqs/pair_coulgauss.jpg - :align: center +.. math:: -where qi and qj are the -charges on the 2 atoms, epsilon is the dielectric constant which -can be set by the :doc:`dielectric ` command, gamma\_i and gamma\_j -are the widths of the Gaussian charge distribution and erf() is the error-function. -This style has to be used in conjunction with the :doc:`kspace_style ` command + E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} + +where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, +:math:`\epsilon` is the dielectric constant which can be set by the +:doc:`dielectric ` command, :math:`\gamma_i` and +:math:`\gamma_j` are the widths of the Gaussian charge distribution and +erf() is the error-function. This style has to be used in conjunction +with the :doc:`kspace_style ` command If one cutoff is specified it is used for both the vdW and Coulomb terms. If two cutoffs are specified, the first is used as the cutoff @@ -71,10 +80,9 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* epsilon (energy) -* sigma (distance) -* gamma (distance) - +* :math:`\epsilon` (energy) +* :math:`\sigma` (distance) +* :math:`\gamma` (distance) ---------- diff --git a/doc/src/pair_local_density.rst b/doc/src/pair_local_density.rst index ddcbf0c820..805b569ec5 100644 --- a/doc/src/pair_local_density.rst +++ b/doc/src/pair_local_density.rst @@ -62,22 +62,34 @@ upon initialization. A system of a single atom type (e.g., LJ argon) with a single local density (LD) potential would have an energy given by: -.. image:: Eqs/pair_local_density_energy.jpg - :align: center +.. math:: -where rho\_i is the LD at atom i and F(rho) is similar in spirit to the -embedding function used in EAM potentials. The LD at atom i is given by the sum + U_{LD} = \sum_i F(\rho_i) -.. image:: Eqs/pair_local_density_ld.jpg - :align: center -where phi is an indicator function that is one at r=0 and zero beyond a cutoff -distance R2. The choice of the functional form of phi is somewhat arbitrary, -but the following piecewise cubic function has proven sufficiently general: -:ref:`(Sanyal1) `, :ref:`(Sanyal2) ` :ref:`(Rosenberger) ` +where :math:`\rho_i` is the LD at atom *i* and :math:`F(\rho)` is +similar in spirit to the embedding function used in EAM potentials. The +LD at atom *i* is given by the sum -.. image:: Eqs/pair_local_density_indicator_func.jpg - :align: center +.. math:: + + \rho_i = \sum_{j \neq i} \varphi(r_{ij}) + + +where :math:`\varphi` is an indicator function that is one at r=0 and +zero beyond a cutoff distance R2. The choice of the functional form of +:math:`\varphi` is somewhat arbitrary, but the following piecewise cubic +function has proven sufficiently general: :ref:`(Sanyal1) `, +:ref:`(Sanyal2) ` :ref:`(Rosenberger) ` + +.. math:: + + \varphi(r) = + \begin{cases} + 1 & r \le R_1 \\ + c_0 + c_2r^2 + c_4r^4 + c_6r^6 & r \in (R_1, R_2) \\ + 0 & r \ge R_2 + \end{cases} The constants *c* are chosen so that the indicator function smoothly interpolates between 1 and 0 between the distances R1 and R2, which are @@ -100,34 +112,38 @@ pair style. Please see :ref:`(Sanyal1) ` for details of the derivation. The potential is easily generalized to systems involving multiple atom types: -.. image:: Eqs/pair_local_density_energy_multi.jpg - :align: center +.. math:: + + U_{LD} = \sum_i a_\alpha F(\rho_i) + with the LD expressed as -.. image:: Eqs/pair_local_density_ld_multi.jpg - :align: center +.. math:: -where alpha gives the type of atom i, beta the type of atom j, and the -coefficients a and b filter for atom types as specified by the user. a is -called the central atom filter as it determines to which atoms the -potential applies; a\_alpha = 1 if the LD potential applies to atom type alpha -else zero. On the other hand, b is called the neighbor atom filter because it -specifies which atom types to use in the calculation of the LD; b\_beta = 1 if -atom type beta contributes to the LD and zero otherwise. + \rho_i = \sum_{j \neq i} b_\beta \varphi(r_{ij}) + + +where :math:`\alpha` gives the type of atom *i*\ , :math:`\beta` the +type of atom *j*\ , and the coefficients *a* and *b* filter for atom +types as specified by the user. *a* is called the central atom filter as +it determines to which atoms the potential applies; :math:`a_{\alpha} = +1` if the LD potential applies to atom type alpha else zero. On the +other hand, *b* is called the neighbor atom filter because it specifies +which atom types to use in the calculation of the LD; :math:`b_{\beta} = +1` if atom type :math:`\beta` contributes to the LD and zero otherwise. .. note:: - Note that the potentials need not be symmetric with respect to atom types, - which is the reason for two distinct sets of coefficients a and b. An atom type - may contribute to the LD but not the potential, or to the potential but not the - LD. Such decisions are made by the user and should (ideally) be motivated on - physical grounds for the problem at hand. - + Note that the potentials need not be symmetric with respect to atom + types, which is the reason for two distinct sets of coefficients *a* + and *b*\ . An atom type may contribute to the LD but not the + potential, or to the potential but not the LD. Such decisions are + made by the user and should (ideally) be motivated on physical + grounds for the problem at hand. ---------- - **General form for implementation in LAMMPS:** Of course, a system with many atom types may have many different possible LD @@ -135,14 +151,18 @@ potentials, each with their own atom type filters, cutoffs, and embedding functions. The most general form of this potential as implemented in the pair\_style local/density is: -.. image:: Eqs/pair_local_density_energy_implement.jpg - :align: center +.. math:: -where, k is an index that spans the (arbitrary) number of applied LD potentials -N\_LD. Each LD is calculated as before with: + U_{LD} = \sum_k U_{LD}^{(k)} = \sum_i \left[ \sum_k a_\alpha^{(k)} F^{(k)} \left(\rho_i^{(k)}\right) \right] + + +where, *k* is an index that spans the (arbitrary) number of applied LD +potentials N\_LD. Each LD is calculated as before with: + +.. math:: + + \rho_i^{(k)} = \sum_j b_\beta^{(k)} \varphi^{(k)} (r_{ij}) -.. image:: Eqs/pair_local_density_ld_implement.jpg - :align: center The superscript on the indicator function phi simply indicates that it is associated with specific values of the cutoff distances R1(k) and R2(k). In @@ -154,10 +174,8 @@ one must specify: * the neighbor type filter b(k), where k = 1,2,...N\_LD * the LD potential function F(k)(rho), typically as a table that is later spline-interpolated - ---------- - **Tabulated input file format:** @@ -189,10 +207,8 @@ Lines 5 to 9+N\_rho constitute the first block. Thus the input file is separated each specifying its own upper and lower cutoffs, central and neighbor atoms, and potential. In general, blank lines anywhere are ignored. - ---------- - **Mixing, shift, table, tail correction, restart, info**\ : This pair style does not support automatic mixing. For atom type pairs alpha, beta and alpha != beta, even if LD potentials of type (alpha, alpha) and diff --git a/doc/src/pair_lubricate.rst b/doc/src/pair_lubricate.rst index 67e7c33879..496cb34610 100644 --- a/doc/src/pair_lubricate.rst +++ b/doc/src/pair_lubricate.rst @@ -51,8 +51,16 @@ interactions between mono-disperse finite-size spherical particles in a pairwise fashion. The interactions have 2 components. The first is Ball-Melrose lubrication terms via the formulas in :ref:`(Ball and Melrose) ` -.. image:: Eqs/pair_lubricate.jpg - :align: center +.. math:: + + W & = - a_{sq} | (v_1 - v_2) \bullet \mathbf{nn} |^2 - + a_{sh} | (\omega_1 + \omega_2) \bullet + (\mathbf{I} - \mathbf{nn}) - 2 \Omega_N |^2 - \\ + & a_{pu} | (\omega_1 - \omega_2) \bullet (\mathbf{I} - \mathbf{nn}) |^2 - + a_{tw} | (\omega_1 - \omega_2) \bullet \mathbf{nn} |^2 \qquad r < r_c \\ + & \\ + \Omega_N & = \mathbf{n} \times (v_1 - v_2) / r + which represents the dissipation W between two nearby particles due to their relative velocities in the presence of a background solvent with @@ -82,12 +90,14 @@ The other component is due to the Fast Lubrication Dynamics (FLD) approximation, described in :ref:`(Kumar) `, which can be represented by the following equation -.. image:: Eqs/fld.jpg - :align: center +.. math:: + + F^{H} = -R_{FU}(U-U^{\infty}) + R_{FE}E^{\infty} + where U represents the velocities and angular velocities of the -particles, U\^\ *infty* represents the velocity and the angular velocity -of the undisturbed fluid, and E\^\ *infty* represents the rate of strain +particles, :math:`U^{\infty}` represents the velocity and the angular velocity +of the undisturbed fluid, and :math:`E^{\infty}` represents the rate of strain tensor of the undisturbed fluid with viscosity *mu*\ . Again, note that this is dynamic viscosity which has units of mass/distance/time, not kinematic viscosity. Volume fraction corrections to R\_FU are included diff --git a/doc/src/pair_lubricateU.rst b/doc/src/pair_lubricateU.rst index 1c9cb7225d..40a1fa2a74 100644 --- a/doc/src/pair_lubricateU.rst +++ b/doc/src/pair_lubricateU.rst @@ -43,8 +43,16 @@ other types of interactions. The interactions have 2 components. The first is Ball-Melrose lubrication terms via the formulas in :ref:`(Ball and Melrose) ` -.. image:: Eqs/pair_lubricate.jpg - :align: center +.. math:: + + W & = - a_{sq} | (v_1 - v_2) \bullet \mathbf{nn} |^2 - + a_{sh} | (\omega_1 + \omega_2) \bullet + (\mathbf{I} - \mathbf{nn}) - 2 \Omega_N |^2 - \\ + & a_{pu} | (\omega_1 - \omega_2) \bullet (\mathbf{I} - \mathbf{nn}) |^2 - + a_{tw} | (\omega_1 - \omega_2) \bullet \mathbf{nn} |^2 \qquad r < r_c \\ + & \\ + \Omega_N & = \mathbf{n} \times (v_1 - v_2) / r + which represents the dissipation W between two nearby particles due to their relative velocities in the presence of a background solvent with @@ -75,13 +83,15 @@ The other component is due to the Fast Lubrication Dynamics (FLD) approximation, described in :ref:`(Kumar) `. The equation being solved to balance the forces and torques is -.. image:: Eqs/fld2.jpg - :align: center +.. math:: + + -R_{FU}(U-U^{\infty}) = -R_{FE}E^{\infty} - F^{rest} + where U represents the velocities and angular velocities of the -particles, U\^\ *infty* represents the velocities and the angular -velocities of the undisturbed fluid, and E\^\ *infty* represents the rate -of strain tensor of the undisturbed fluid flow with viscosity +particles, :math:`U^{\infty}` represents the velocities and the angular +velocities of the undisturbed fluid, and :math:`E^{\infty}` represents +the rate of strain tensor of the undisturbed fluid flow with viscosity *mu*\ . Again, note that this is dynamic viscosity which has units of mass/distance/time, not kinematic viscosity. Volume fraction corrections to R\_FU are included if *flagVF* is set to 1 (default). diff --git a/doc/src/pair_mdf.rst b/doc/src/pair_mdf.rst index 11725a5f7d..3dd336adf8 100644 --- a/doc/src/pair_mdf.rst +++ b/doc/src/pair_mdf.rst @@ -60,22 +60,29 @@ Lennard-Jones and Buckingham potential with the addition of a taper function that ramps the energy and force smoothly to zero between an inner and outer cutoff. -.. image:: Eqs/pair_mdf-1.jpg - :align: center +.. math:: + + E_{smooth}(r) = E(r)*f(r) + The tapering, *f(r)*\ , is done by using the Mei, Davenport, Fernando function :ref:`(Mei) `. -.. image:: Eqs/pair_mdf-2.jpg - :align: center +.. math:: + + f(r) & = 1.0 \qquad \qquad \mathrm{for} \qquad r < r_m \\ + f(r) & = (1 - x)^3*(1+3x+6x^2) \quad \mathrm{for} \qquad r_m < r < r_{cut} \\ + f(r) & = 0.0 \qquad \qquad \mathrm{for} \qquad r >= r_{cut} \\ where -.. image:: Eqs/pair_mdf-3.jpg - :align: center +.. math:: -Here *r\_m* is the inner cutoff radius and *r\_cut* is the outer cutoff -radius. + x = \frac{(r-r_m)}{(r_{cut}-r_m)} + + +Here :math:`r_m` is the inner cutoff radius and :math:`r_{cut}` is the +outer cutoff radius. ---------- @@ -84,48 +91,50 @@ radius. For the *lj/mdf* pair\_style, the potential energy, *E(r)*\ , is the standard 12-6 Lennard-Jones written in the epsilon/sigma form: -.. image:: Eqs/pair_mdf-4.jpg - :align: center +.. math:: + + E(r) = 4\epsilon\biggl[\bigl(\frac{\sigma}{r}\bigr)^{12} - \bigl(\frac{\sigma}{r}\bigr)^6\biggr] + Either the first two or all of the following coefficients must be -defined for each pair of atoms types via the pair\_coeff command as -in the examples above, or in the data file read by the -:doc:`read_data `. The two cutoffs default to the global -values and epsilon and sigma can also be determined by mixing as +defined for each pair of atoms types via the pair\_coeff command as in +the examples above, or in the data file read by the :doc:`read_data +`. The two cutoffs default to the global values and +:math:`\epsilon` and :math:`\sigma` can also be determined by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* r\_m (distance units) -* r\_\ *cut* (distance units) - +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`r_m` (distance units) +* :math:`r_{cut}` (distance units) ---------- - For the *buck/mdf* pair\_style, the potential energy, *E(r)*\ , is the standard Buckingham potential with three required coefficients. The two cutoffs can be omitted and default to the corresponding global values: -.. image:: Eqs/pair_mdf-5.jpg - :align: center +.. math:: -* A (energy units) -* \rho (distance units) -* C (energy-distance\^6 units) -* r\_m (distance units) -* r\_\ *cut* (distance units) + E(r) = A e^{(-r/\rho)} -\frac{C}{r^6} +* *A* (energy units) +* :math:`\rho` (distance units) +* *C* (energy-distance\^6 units) +* :math:`r_m` (distance units) +* :math:`r_{cut}` (distance units) + ---------- - For the *lennard/mdf* pair\_style, the potential energy, *E(r)*\ , is the standard 12-6 Lennard-Jones written in the A/B form: -.. image:: Eqs/pair_mdf-6.jpg - :align: center +.. math:: + + E(r) = \frac{A}{r^{12}} - \frac{B}{r^{6}} + The following coefficients must be defined for each pair of atoms types via the pair\_coeff command as in the examples above, or in the @@ -133,23 +142,21 @@ data file read by the read\_data commands, or by mixing as described below. The two cutoffs default to their global values and must be either both given or both left out: -* A (energy-distance\^12 units) -* B (energy-distance\^6 units) -* r\_m (distance units) -* r\_\ *cut* (distance units) - +* *A* (energy-distance\^12 units) +* *B* (energy-distance\^6 units) +* :math:`r_m` (distance units) +* :math:`r_{cut}` (distance units) ---------- - **Mixing, shift, table, tail correction, restart, rRESPA info**\ : -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distances for the lj/mdf pair style can be mixed. -The default mix value is *geometric*\ . See the "pair\_modify" command -for details. The other two pair styles buck/mdf and lennard/mdf do not -support mixing, so all I,J pairs of coefficients must be specified -explicitly. +For atom type pairs I,J and I != J, the :math:`\epsilon` and +:math:`sigma` coefficients and cutoff distances for the lj/mdf pair +style can be mixed. The default mix value is *geometric*\ . See the +"pair\_modify" command for details. The other two pair styles buck/mdf +and lennard/mdf do not support mixing, so all I,J pairs of coefficients +must be specified explicitly. None of the lj/mdf, buck/mdf, or lennard/mdf pair styles supports the :doc:`pair_modify ` shift option or long-range @@ -161,14 +168,11 @@ to be specified in an input script that reads a restart file. These styles can only be used via the *pair* keyword of the :doc:`run_style respa ` command. They do not support the *inner*\ , *middle*\ , *outer* keywords. - ---------- - Restrictions """""""""""" - These pair styles can only be used if LAMMPS was built with the USER-MISC package. See the :doc:`Build package ` doc page for more info. diff --git a/doc/src/pair_meam_spline.rst b/doc/src/pair_meam_spline.rst index 222a058acf..1bbd8b2d20 100644 --- a/doc/src/pair_meam_spline.rst +++ b/doc/src/pair_meam_spline.rst @@ -32,27 +32,31 @@ using a variant of modified embedded-atom method (MEAM) potentials :ref:`(Lenosky) `. For a single species ("old-style") MEAM, the total energy E is given by -.. image:: Eqs/pair_meam_spline.jpg - :align: center +.. math:: -where rho\_i is the density at atom I, theta\_jik is the angle between -atoms J, I, and K centered on atom I. The five functions Phi, U, rho, -f, and g are represented by cubic splines. + E & =\sum_{i`, where the total energy E is given by -.. image:: Eqs/pair_meam_spline_multicomponent.jpg - :align: center +.. math:: -where the five functions Phi, U, rho, f, and g depend on the chemistry -of the atoms in the interaction. In particular, if there are N different -chemistries, there are N different U, rho, and f functions, while there -are N(N+1)/2 different Phi and g functions. The new style multicomponent -MEAM potential files are indicated by the second line in the file starts -with "meam/spline" followed by the number of elements and the name of each -element. + E &= \sum_{i`. We refer to it as MEAM+SW. The total energy E is given by -.. image:: Eqs/pair_meam_sw_spline.jpg - :align: center +.. math:: -where rho\_I is the density at atom I, theta\_JIK is the angle between -atoms J, I, and K centered on atom I. The seven functions -Phi, F, G, U, rho, f, and g are represented by cubic splines. + E & = E_{MEAM} + E_{SW} \\ + E_{MEAM} & = \sum _{IJ} \phi (r_{IJ}) + \sum _{I} U(\rho _I) \\ + E_{SW} & = \sum _{I} \sum _{JK} F(r_{IJ}) \, F(r_{IK}) \, G(\cos(\theta _{JIK})) \\ + \rho _I & = \sum _J \rho(r_{IJ}) + \sum _{JK} f(r_{IJ}) \, f(r_{IK}) \, g(\cos(\theta _{JIK})) + +where :math:`\rho_I` is the density at atom I, :math:`\theta_{JIK}` is +the angle between atoms J, I, and K centered on atom I. The seven +functions :math:`\phi, F, G, U, \rho, f,` and *g* are represented by +cubic splines. The cutoffs and the coefficients for these spline functions are listed in a parameter file which is specified by the diff --git a/doc/src/pair_meamc.rst b/doc/src/pair_meamc.rst index 95f46c30cf..a3def2dd68 100644 --- a/doc/src/pair_meamc.rst +++ b/doc/src/pair_meamc.rst @@ -46,15 +46,18 @@ the 12 December 2018 release. In the MEAM formulation, the total energy E of a system of atoms is given by: -.. image:: Eqs/pair_meam.jpg - :align: center +.. math:: -where F is the embedding energy which is a function of the atomic -electron density rho, and phi is a pair potential interaction. The -pair interaction is summed over all neighbors J of atom I within the -cutoff distance. As with EAM, the multi-body nature of the MEAM -potential is a result of the embedding energy term. Details of the -computation of the embedding and pair energies, as implemented in + E = \sum_i \left\{ F_i(\bar{\rho}_i) + + \frac{1}{2} \sum_{i \neq j} \phi_{ij} (r_{ij}) \right\} + + +where *F* is the embedding energy which is a function of the atomic +electron density :math:`\rho`, and :math:`\phi` is a pair potential +interaction. The pair interaction is summed over all neighbors J of +atom I within the cutoff distance. As with EAM, the multi-body nature +of the MEAM potential is a result of the embedding energy term. Details +of the computation of the embedding and pair energies, as implemented in LAMMPS, are given in :ref:`(Gullet) ` and references therein. The various parameters in the MEAM formulas are listed in two files diff --git a/doc/src/pair_mm3_switch3_coulgauss_long.rst b/doc/src/pair_mm3_switch3_coulgauss_long.rst index ea1427a61f..da78fbad76 100644 --- a/doc/src/pair_mm3_switch3_coulgauss_long.rst +++ b/doc/src/pair_mm3_switch3_coulgauss_long.rst @@ -64,7 +64,7 @@ is combined with Coulomb interaction between Gaussian charge densities: .. math:: - E & = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} + E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, From 6139617458f0c1d3fa4258ce2b917841acd4e8d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 10:50:31 -0500 Subject: [PATCH 115/187] convert remaining lj pair styles --- doc/src/Eqs/pair_lj.jpg | Bin 4547 -> 0 bytes doc/src/Eqs/pair_lj.tex | 11 --- doc/src/Eqs/pair_lj96.jpg | Bin 4851 -> 0 bytes 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zRKE7Lg*@F>wH{=MEPm19p-XBdW9%QTfWuyuP>}j7zQh-j$@sN%F zg4xT=8ENO^99f-ju3ukG^azAZHpW2YPy_hwhGag?7zM>Ul$ z!>Zdgf3UUG)W&NBtTV-++#RF~&9{`4Zucj7rf-Jq28w=yaoA2ArI@jWZiXg1pv<*s z*#0ffKlq1Y@TF4bz5FeNR9|Tsxm*d?h0AL3dGX7JYnESaUO3yvHsiw_iZmS8Yn5$y zg9#h5{vBoN@mj5VATV9=_Gt=WT{#mLLX(zW(j#G9d(UIh|0yhAK*+CT_M4Lvn;A@X zJjiQGAZB?{G{Iy` command. If one cutoff is -specified in the pair\_style command, it is used for both the LJ and -Coulombic terms. If two cutoffs are specified, they are used as -cutoffs for the LJ and Coulombic terms respectively. + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +constant which can be set by the :doc:`dielectric ` command. +If one cutoff is specified in the pair\_style command, it is used for +both the LJ and Coulombic terms. If two cutoffs are specified, they are +used as cutoffs for the LJ and Coulombic terms respectively. Style *lj/cut/coul/debye* adds an additional exp() damping factor to the Coulombic term, given by -.. image:: Eqs/pair_debye.jpg - :align: center +.. math:: -where kappa is the inverse of the Debye length. This potential is -another way to mimic the screening effect of a polar solvent. + E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c + + +where :math:`\kappa` is the inverse of the Debye length. This potential +is another way to mimic the screening effect of a polar solvent. Style *lj/cut/coul/dsf* computes the Coulombic term via the damped shifted force model described in :ref:`Fennell `, given by: -.. image:: Eqs/pair_coul_dsf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter and erfc() is the complementary + E = + q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + + +where :math:`\alpha` is the damping parameter and erfc() is the complementary error-function. This potential is essentially a short-range, spherically-truncated, charge-neutralized, shifted, pairwise *1/r* summation. The potential is based on Wolf summation, proposed as an @@ -253,7 +265,7 @@ effectively short-ranged. In order for the electrostatic sum to be absolutely convergent, charge neutralization within the cutoff radius is enforced by shifting the potential through placement of image charges on the cutoff sphere. Convergence can often be improved by -setting *alpha* to a small non-zero value. +setting :math:`\alpha` to a small non-zero value. Styles *lj/cut/coul/long* and *lj/cut/coul/msm* compute the same Coulombic interactions as style *lj/cut/coul/cut* except that an @@ -267,21 +279,26 @@ computed in reciprocal space. Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf summation method, described in :ref:`Wolf `, given by: -.. image:: Eqs/pair_coul_wolf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter, and erfc() is the -complementary error-function terms. This potential -is essentially a short-range, spherically-truncated, -charge-neutralized, shifted, pairwise *1/r* summation. With a -manipulation of adding and subtracting a self term (for i = j) to the -first and second term on the right-hand-side, respectively, and a -small enough *alpha* damping parameter, the second term shrinks and -the potential becomes a rapidly-converging real-space summation. With -a long enough cutoff and small enough alpha parameter, the energy and -forces calculated by the Wolf summation method approach those of the -Ewald sum. So it is a means of getting effective long-range -interactions with a short-range potential. + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + + +where :math:`\alpha` is the damping parameter, and erfc() is the +complementary error-function terms. This potential is essentially a +short-range, spherically-truncated, charge-neutralized, shifted, +pairwise *1/r* summation. With a manipulation of adding and subtracting +a self term (for i = j) to the first and second term on the +right-hand-side, respectively, and a small enough :math:`\alpha` damping +parameter, the second term shrinks and the potential becomes a +rapidly-converging real-space summation. With a long enough cutoff and +small enough alpha parameter, the energy and forces calculated by the +Wolf summation method approach those of the Ewald sum. So it is a means +of getting effective long-range interactions with a short-range +potential. Styles *lj/cut/tip4p/cut* and *lj/cut/tip4p/long* implement the TIP4P water model of :ref:`(Jorgensen) `, which introduces a massless @@ -319,14 +336,13 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) -Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at 2\^(1/6) -sigma. +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. The latter 2 coefficients are optional. If not specified, the global LJ and Coulombic cutoffs specified in the pair\_style command are used. @@ -346,10 +362,12 @@ pair\_style command. ---------- -A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in -free energy calculations, is part of the USER-FEP package and is documented with -the :doc:`pair_style */soft ` styles. The version with soft core is -only available if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +A version of these styles with a soft core, *lj/cut/soft*\ , suitable +for use in free energy calculations, is part of the USER-FEP package and +is documented with the :doc:`pair_style */soft ` +styles. The version with soft core is only available if LAMMPS was built +with that package. See the :doc:`Build package ` doc page +for more info. ---------- diff --git a/doc/src/pair_lj96.rst b/doc/src/pair_lj96.rst index 45f4cd783a..4874225006 100644 --- a/doc/src/pair_lj96.rst +++ b/doc/src/pair_lj96.rst @@ -35,10 +35,14 @@ Description The *lj96/cut* style compute a 9/6 Lennard-Jones potential, instead of the standard 12/6 potential, given by -.. image:: Eqs/pair_lj96.jpg - :align: center +.. math:: -Rc is the cutoff. + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + + +:math:`r_c` is the cutoff. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -46,8 +50,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global LJ diff --git a/doc/src/pair_lj_cubic.rst b/doc/src/pair_lj_cubic.rst index aa30adc6ed..ea2827532b 100644 --- a/doc/src/pair_lj_cubic.rst +++ b/doc/src/pair_lj_cubic.rst @@ -39,15 +39,19 @@ point. The cubic coefficient A3 is chosen so that both energy and force go to zero at the cutoff distance. Outside the cutoff distance the energy and force are zero. -.. image:: Eqs/pair_lj_cubic.jpg - :align: center +.. math:: -The location of the inflection point rs is defined -by the LJ diameter, rs/sigma = (26/7)\^1/6. The cutoff distance -is defined by rc/rs = 67/48 or rc/sigma = 1.737.... + E & = u_{LJ}(r) \qquad r \leq r_s \\ + & = u_{LJ}(r_s) + (r-r_s) u'_{LJ}(r_s) - \frac{1}{6} A_3 (r-r_s)^3 \qquad r_s < r \leq r_c \\ + & = 0 \qquad r > r_c + + +The location of the inflection point :math:`r_s` is defined +by the LJ diameter, :math:`r_s/\sigma = (26/7)^{1/6}`. The cutoff distance +is defined by :math:`r_c/r_s = 67/48` or :math:`r_c/\sigma = 1.737...` The analytic expression for the the cubic coefficient -A3\*rmin\^3/epsilon = 27.93... is given in the paper by +:math:`A_3 r_{min}^3/\epsilon = 27.93...` is given in the paper by Holian and Ravelo :ref:`(Holian) `. This potential is commonly used to study the shock mechanics of FCC @@ -59,13 +63,13 @@ or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) -Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum, which is -located at rmin = 2\^(1/6)\*sigma. In the above example, sigma = -0.8908987, so rmin = 1. +Note that :math:`\sigma` is defined in the LJ formula as the +zero-crossing distance for the potential, not as the energy minimum, +which is located at :math:`r_{min} = 2^{\frac{1}{6}} \sigma`. In the +above example, :math:`\sigma = 0.8908987`, so :math:`r_{min} = 1.0`. ---------- diff --git a/doc/src/pair_lj_expand.rst b/doc/src/pair_lj_expand.rst index e2d2d644a1..92bb1e6512 100644 --- a/doc/src/pair_lj_expand.rst +++ b/doc/src/pair_lj_expand.rst @@ -51,36 +51,40 @@ delta which can be useful when particles are of different sizes, since it is different that using different sigma values in a standard LJ formula: -.. image:: Eqs/pair_lj_expand.jpg - :align: center +.. math:: -Rc is the cutoff which does not include the delta distance. I.e. the -actual force cutoff is the sum of cutoff + delta. + E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - + \left(\frac{\sigma}{r - \Delta}\right)^6 \right] + \qquad r < r_c + \Delta + + +:math:`r_c` is the cutoff which does not include the :math:`\Delta` +distance. I.e. the actual force cutoff is the sum of :math:`r_c + +\Delta`. For all of the *lj/expand* pair styles, the following coefficients must -be defined for each pair of atoms types via the -:doc:`pair_coeff ` command as in the examples above, or in -the data file or restart files read by the :doc:`read_data ` -or :doc:`read_restart ` commands, or by mixing as -described below: +be defined for each pair of atoms types via the :doc:`pair_coeff +` command as in the examples above, or in the data file or +restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described +below: -* epsilon (energy units) -* sigma (distance units) -* delta (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\Delta` (distance units) * cutoff (distance units) -The delta values can be positive or negative. The last coefficient is -optional. If not specified, the global LJ cutoff is used. +The :math:`\Delta` values can be positive or negative. The last +coefficient is optional. If not specified, the global LJ cutoff is +used. For *lj/expand/coul/long* only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair\_style command. - ---------- - Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 82f3782dae..748e03d559 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -75,18 +75,25 @@ Examples Description """"""""""" -Style *lj/long/coul/long* computes the standard 12/6 Lennard-Jones and -Coulombic potentials, given by +Style *lj/long/coul/long* computes the standard 12/6 Lennard-Jones potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: -.. image:: Eqs/pair_coulomb.jpg - :align: center + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c \\ -where C is an energy-conversion constant, Qi and Qj are the charges on -the 2 atoms, epsilon is the dielectric constant which can be set by -the :doc:`dielectric ` command, and Rc is the cutoff. If +with :math:`\epsilon` and :math:`\sigma` being the usual Lennard-Jones +potential parameters, plus the Coulomb potential, given by: + +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` are the charges on +the 2 atoms, :math:`\epsilon` is the dielectric constant which can be set by +the :doc:`dielectric ` command, and :math:`r_c` is the cutoff. If one cutoff is specified in the pair\_style command, it is used for both the LJ and Coulombic terms. If two cutoffs are specified, they are used as cutoffs for the LJ and Coulombic terms respectively. @@ -147,8 +154,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) diff --git a/doc/src/pair_lj_smooth.rst b/doc/src/pair_lj_smooth.rst index f5e0bd53a3..c8fa9f6a6f 100644 --- a/doc/src/pair_lj_smooth.rst +++ b/doc/src/pair_lj_smooth.rst @@ -33,12 +33,18 @@ Description Style *lj/smooth* computes a LJ interaction with a force smoothing applied between the inner and outer cutoff. -.. image:: Eqs/pair_lj_smooth.jpg - :align: center +.. math:: + + E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_{in} \\ + F & = C_1 + C_2 (r - r_{in}) + C_3 (r - r_{in})^2 + C_4 (r - r_{in})^3 + \qquad r_{in} < r < r_c + The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to -cause the force to vary smoothly from the inner cutoff Rin to the -outer cutoff Rc. +cause the force to vary smoothly from the inner cutoff :math:`r_{in}` to the +outer cutoff :math:`r_c`. At the inner cutoff the force and its 1st derivative will match the non-smoothed LJ formula. At the outer cutoff the force @@ -58,13 +64,13 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* inner (distance units) -* outer (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`r_{in}` (distance units) +* :math:`r_c` (distance units) The last 2 coefficients are optional inner and outer cutoffs. If not -specified, the global values for Rin and Rc are used. +specified, the global values for :math:`r_{in}` and :math:`r_c` are used. ---------- diff --git a/doc/src/pair_lj_smooth_linear.rst b/doc/src/pair_lj_smooth_linear.rst index 5eb09d972f..5085199ff7 100644 --- a/doc/src/pair_lj_smooth_linear.rst +++ b/doc/src/pair_lj_smooth_linear.rst @@ -35,8 +35,12 @@ standard 12/6 Lennard-Jones function and subtracts a linear term based on the cutoff distance, so that both, the potential and the force, go continuously to zero at the cutoff Rc :ref:`(Toxvaerd) `: -.. image:: Eqs/pair_lj_smooth_linear.jpg - :align: center +.. math:: + + \phi\left(r\right) & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ + E\left(r\right) & = \phi\left(r\right) - \phi\left(R_c\right) - \left(r - R_c\right) \left.\frac{d\phi}{d r} \right|_{r=R_c} \qquad r < R_c + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -44,8 +48,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global From 8774ec04a90421f5992f02e018403921c604a0f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 11:27:28 -0500 Subject: [PATCH 116/187] convert pair styles hbond to lebedeva --- doc/src/Eqs/pair_hbond_dreiding.jpg | Bin 32047 -> 0 bytes doc/src/Eqs/pair_hbond_dreiding.tex | 18 ------ doc/src/Eqs/pair_ilp_graphene_hbn.jpg | Bin 308212 -> 0 bytes doc/src/Eqs/pair_ilp_graphene_hbn.tex | 42 -------------- doc/src/Eqs/pair_kolmogorov_crespi_full.jpg | Bin 50604 -> 0 bytes doc/src/Eqs/pair_kolmogorov_crespi_full.tex | 33 ----------- doc/src/Eqs/pair_kolmogorov_crespi_z.jpg | Bin 18223 -> 0 bytes doc/src/Eqs/pair_kolmogorov_crespi_z.tex | 13 ----- doc/src/Eqs/pair_lebedeva.png | Bin 31049 -> 0 bytes doc/src/pair_hbond_dreiding.rst | 59 ++++++++++++-------- doc/src/pair_ilp_graphene_hbn.rst | 26 +++++++-- doc/src/pair_kolmogorov_crespi_full.rst | 14 +++-- doc/src/pair_kolmogorov_crespi_z.rst | 14 +++-- doc/src/pair_lebedeva_z.rst | 15 +++-- 14 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- Morse(r) & = & D_0\left\lbrace \chi^2 - 2\chi\right\rbrace cos^n\theta= - D_{0}\left\lbrace e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} - \right\rbrace cos^n\theta \\ - S(r) & = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.jpg b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg deleted file mode 100644 index b28c0c6dc92c3fb7316ac941eba7bb1622495334..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 308212 zcmeFYcTkhx*Do4TL{LOPKtMog(vjXlqzMR!5UK&`9RxxzQ4y6c9YPb38VEf|C{dB# z!O%j8fb=FELP&1DzxUjG&ikG}&b{}{+?hM`TbbFjpV`l|vvyf)@3q!vk)}z%0k`zD zb+rMPE?ojVA^!j*B7jlD&&dw#h;T4C@)cvUvRwzxOC<6 zCBP+$%M?`CsBciQ0?18QFa7gC&p^X?o9RCD9ae4$%PAH%9);k{ie^c9b#sfX$>|wh zDY?hSzJWpM+4TrMX&FT;yMU04^16n`uM_A8z&F461!cia0vh&iACuR}|HMY-fy~E$ zX9NJC_=k(D6meQazO(8Mey 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+++ /dev/null @@ -1,42 +0,0 @@ -\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4} -\pdfoutput=1 -\bibliographystyle{apsrev4} -\usepackage{color} -\usepackage{dcolumn} %Align table columns on decimal point -\usepackage{amssymb} -\usepackage{amsmath} -\usepackage{amsthm} -\usepackage{graphicx} -\usepackage[pdftex]{hyperref} -\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue} -\usepackage[all]{hypcap} -\newcommand{\red}{\color{red}} -\newcommand{\blue}{\color{blue}} -\definecolor{green}{rgb}{0,0.5,0} -\newcommand{\green}{\color{green}} -\newcommand{\white}{\color{white}} -%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}} -\thickmuskip=0.5\thickmuskip %shorter spaces in math -% -\begin{document} -% -\begingroup -\Large -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] - V_{ij} & = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} - \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} - \cdot \frac{C_6}{r^6_{ij}} \right \}\\[15pt] - \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\[15pt] - \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\[15pt] - f(\rho) & = & C e^{ -( \rho / \delta )^2 }\\[15pt] - {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + - 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 -\end{eqnarray*} -\endgroup -% -\end{document} -% diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg deleted file mode 100644 index 7ac14f3d0bb59750b6a17b5ec71a052e73de4cc6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 50604 zcmdpdWmH^Gu;(NY0wF+fhu{vu9TMDSa1YL)fkA@CaCaXF&H#hECBb#jVSqsr+zIZm 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-\thickmuskip=0.5\thickmuskip %shorter spaces in math - -\begin{document} - -\begingroup -\Large -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] - V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ - \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] - \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] - f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} -\end{eqnarray*} -\endgroup -\end{document} diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_z.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_z.jpg deleted file mode 100644 index 3d37ff25be9752bf72a84ce9001d9cacd09a4f51..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 18223 zcmeIZby!^Awk5iuaCg@Lf#B{Mf`#C&L4$kn5G)XaQzQ_qaCg@b2vWFv;TGI2=&Rqk z=k_`GyxZS>{l0$P{m0w&&Dy2AYOcNZlrhG7ntNIW@LtO+$pZ)o0Du6$0Z%YM7C=Km 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z8^0c^5v#K?UfVy%MH4&59GZu^MS@*!mHpaD(b3O~mKxYE+t}D(_zSV_*~8q;=5{k) zXPj{S#x7{_YMV<|y^9m5BxB>^+%3;_SWH;*)M{`+gHY}?k5#$1%o+f^L7fjdWEj-5%AIpIG9Fw+@{9>qw3-{xJs``gZk-lc&;rQNR(gw`KApK=^7{o_M$r6WkpbK> zgIH<9!2wd1h3Ig(^v(T!Y3Ku#vsG??H{XPgsA2j_gP#J`2mpYe<%Ixh&H(LTT9^pp3s~f~@;pJrNyWTE1_l7>L~13Q zouyQ!)__08Y@`o!NDv`FirmAy{ky+b_;`0M z$m!eCL*^)E+wqPVwr1$)AyoaKS_J!S6|-@x=AI6yULL!S<&sY?z;1O7`jecToUqlu zhWojPR}^Zr07n|MGR4n8v<0TggeJeRI1=!ysllyl^RIjovyV6yp=Od+hKtsRb+%q^ zOu?F#TOM7b9Ocy~lY7%vY#8u9v;`1e(#pyCOvPFE*Epx%m$q)Ql7K|ydB?t>-P|qn z$#So0zC4b77c!^}t=ud-Z5adwkscqtmPTzgBtABFW{0EB69(>U*QaSaqB(jFLOlU8 zOol{vpCO=9IcER$Ym*@AD*L%9Vd#=K!xmN11pIV%q;+O<_{>~&gYzf_2VfiiE%&5`%{UaN)HPyc7SR9%|0301t-&$#V(X* z(R?e!S{htY^DFD<9q)JHSl>A=PEK7qE%~qGB}NR;O*@kgT)@CbFqoku60+Ck8=g8t zdCkKuxmF7gndJ74yN7DdTS+ILTaDLMvVKs{1OV diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index c1370a8b1c..5a0e2657f2 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -46,15 +46,28 @@ The *hbond/dreiding* styles compute the Acceptor-Hydrogen-Donor (AHD) 3-body hydrogen bond interaction for the :doc:`DREIDING ` force field, given by: -.. image:: Eqs/pair_hbond_dreiding.jpg - :align: center +.. math:: -where Rin is the inner spline distance cutoff, Rout is the outer -distance cutoff, theta\_c is the angle cutoff, and n is the cosine -periodicity. + E = & \left[LJ(r) | Morse(r) \right] \qquad \qquad \qquad r < r_{\rm in} \\ + = & S(r) * \left[LJ(r) | Morse(r) \right] \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ + = & 0 \qquad \qquad \qquad \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + LJ(r) = & AR^{-12}-BR^{-10}cos^n\theta= + \epsilon\left\lbrace 5\left[ \frac{\sigma}{r}\right]^{12}- + 6\left[ \frac{\sigma}{r}\right]^{10} \right\rbrace cos^n\theta\\ + Morse(r) = & D_0\left\lbrace \chi^2 - 2\chi\right\rbrace cos^n\theta= + D_{0}\left\lbrace e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} + \right\rbrace cos^n\theta \\ + S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 + \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} + { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } + + +where :math:`r_{\rm in}` is the inner spline distance cutoff, +:math:`r_{\rm out}` is the outer distance cutoff, :math:`\theta_c` is +the angle cutoff, and *n* is the cosine periodicity. Here, *r* is the radial distance between the donor (D) and acceptor -(A) atoms and *theta* is the bond angle between the acceptor, the +(A) atoms and :math:`\theta` is the bond angle between the acceptor, the hydrogen (H) and the donor atoms: .. image:: JPG/dreiding_hbond.jpg @@ -137,11 +150,11 @@ follows: * K = hydrogen atom type = 1 to Ntypes * donor flag = *i* or *j* -* epsilon (energy units) -* sigma (distance units) -* n = exponent in formula above -* distance cutoff Rin (distance units) -* distance cutoff Rout (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* *n* = exponent in formula above +* distance cutoff :math:`r_{\rm in}` (distance units) +* distance cutoff :math:`r_{\rm out}` (distance units) * angle cutoff (degrees) For the *hbond/dreiding/morse* style the list of coefficients is as @@ -149,12 +162,12 @@ follows: * K = hydrogen atom type = 1 to Ntypes * donor flag = *i* or *j* -* D0 (energy units) -* alpha (1/distance units) -* r0 (distance units) -* n = exponent in formula above -* distance cutoff Rin (distance units) -* distance cutoff Rout (distance units) +* :math:`D_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`r_0` (distance units) +* *n* = exponent in formula above +* distance cutoff :math:`r_{\rm in}` (distance units) +* distance cutoff :math:`r_{out}` (distance units) * angle cutoff (degrees) A single hydrogen atom type K can be specified, or a wild-card asterisk @@ -169,13 +182,13 @@ flag is *j*\ , then the atom of type J in the pair\_coeff command is treated as the donor and I is the donor. This option is required because the :doc:`pair_coeff ` command requires that I <= J. -Epsilon and sigma are settings for the hydrogen bond potential based -on a Lennard-Jones functional form. Note that sigma is defined as the -zero-crossing distance for the potential, not as the energy minimum at -2\^(1/6) sigma. +:math:`\epsilon` and :math:`\sigma` are settings for the hydrogen bond +potential based on a Lennard-Jones functional form. Note that sigma is +defined as the zero-crossing distance for the potential, not as the +energy minimum at :math:`2^{1/6} \sigma`. -D0 and alpha and r0 are settings for the hydrogen bond potential based -on a Morse functional form. +:math:`D_0` and :math:`\alpha` and :math:`r_0` are settings for the +hydrogen bond potential based on a Morse functional form. The last 3 coefficients for both styles are optional. If not specified, the global n, distance cutoff, and angle cutoff specified diff --git a/doc/src/pair_ilp_graphene_hbn.rst b/doc/src/pair_ilp_graphene_hbn.rst index 8299a02d62..5383d47573 100644 --- a/doc/src/pair_ilp_graphene_hbn.rst +++ b/doc/src/pair_ilp_graphene_hbn.rst @@ -40,13 +40,27 @@ potential (ILP) potential as described in :ref:`(Leven1) `, The normals are calculated in the way as described in :ref:`(Kolmogorov) `. -.. image:: Eqs/pair_ilp_graphene_hbn.jpg - :align: center +.. math:: -Where Tap(r\_ij) is the taper function which provides a continuous -cutoff (up to third derivative) for interatomic separations larger than -r\_c :ref:`(Maaravi) `. The definitions of each parameter in the above -equation can be found in :ref:`(Leven1) ` and :ref:`(Maaravi) `. + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - + \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} + \cdot \frac{C_6}{r^6_{ij}} \right \}\\ + \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 + + +Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides +a continuous cutoff (up to third derivative) for interatomic separations +larger than :math:`r_c` :ref:`(Maaravi) `. The definitions of +each parameter in the above equation can be found in :ref:`(Leven1) +` and :ref:`(Maaravi) `. It is important to include all the pairs to build the neighbor list for calculating the normals. diff --git a/doc/src/pair_kolmogorov_crespi_full.rst b/doc/src/pair_kolmogorov_crespi_full.rst index 9d5d03da09..23d699a36f 100644 --- a/doc/src/pair_kolmogorov_crespi_full.rst +++ b/doc/src/pair_kolmogorov_crespi_full.rst @@ -35,15 +35,21 @@ The *kolmogorov/crespi/full* style computes the Kolmogorov-Crespi (KC) interaction potential as described in :ref:`(Kolmogorov) `. No simplification is made, -.. image:: Eqs/pair_kolmogorov_crespi_full.jpg - :align: center +.. math:: + + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ + \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\ + f(\rho) & = e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} + It is important to have a sufficiently large cutoff to ensure smooth forces and to include all the pairs to build the neighbor list for calculating the normals. Energies are shifted so that they go continuously to zero at the cutoff assuming that the exponential part of -*Vij* (first term) decays sufficiently fast. This shift is achieved by -the last term in the equation for *Vij* above. This is essential only +:math:`V_{ij}` (first term) decays sufficiently fast. This shift is achieved by +the last term in the equation for :math:`V_{ij}` above. This is essential only when the tapper function is turned off. The formula of taper function can be found in pair style :doc:`ilp/graphene/hbn `. diff --git a/doc/src/pair_kolmogorov_crespi_z.rst b/doc/src/pair_kolmogorov_crespi_z.rst index 4ba7bf0f9f..ea29d98e26 100644 --- a/doc/src/pair_kolmogorov_crespi_z.rst +++ b/doc/src/pair_kolmogorov_crespi_z.rst @@ -32,13 +32,19 @@ The *kolmogorov/crespi/z* style computes the Kolmogorov-Crespi interaction potential as described in :ref:`(Kolmogorov) `. An important simplification is made, which is to take all normals along the z-axis. -.. image:: Eqs/pair_kolmogorov_crespi_z.jpg - :align: center +.. math:: + + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & e^{-\lambda(r_{ij} -z_0}) \left[ C + f(\rho_{ij}) + f(\rho_{ji}) \right] - A \left( \frac{r_{ij}}{z_0}\right)^{-6} + A \left( \frac{\textrm{cutoff}}{z_0}\right)^{-6} \\ + \rho_{ij}^2 = & \rho_{ji}^2 = x_{ij}^2 + y_{ij}^2 \qquad \qquad (\mathbf{n}_i \equiv \mathbf{\hat{z}}) \\ + f(\rho) = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} \left( \rho/\delta \right)^{2n} + + It is important to have a sufficiently large cutoff to ensure smooth forces. Energies are shifted so that they go continuously to zero at the cutoff assuming -that the exponential part of *Vij* (first term) decays sufficiently fast. -This shift is achieved by the last term in the equation for *Vij* above. +that the exponential part of :math:`V_{ij}` (first term) decays sufficiently fast. +This shift is achieved by the last term in the equation for :math:`V_{ij}` above. This potential is intended for interactions between two layers of graphene. Therefore, to avoid interaction between layers in multi-layered materials, diff --git a/doc/src/pair_lebedeva_z.rst b/doc/src/pair_lebedeva_z.rst index 1389bf66aa..20b8462825 100644 --- a/doc/src/pair_lebedeva_z.rst +++ b/doc/src/pair_lebedeva_z.rst @@ -32,13 +32,20 @@ The *lebedeva/z* style computes the Lebedeva interaction potential as described in :ref:`(Lebedeva et al.) `. An important simplification is made, which is to take all normals along the z-axis. -.. image:: Eqs/pair_lebedeva.png - :align: center +.. math:: + + E = & \frac{1}{2} \sum_i \sum_{i \neq j} V_{ij}\\ + V_{ij} = & B e^{-\alpha(r_{ij} - z_0)} \\ + & + C(1 + D_1\rho^2_{ij} + D_2\rho^4_{ij} e^{-\lambda_1\rho^2_{ij}} e^{-\lambda_2 (z^2_{ij} - z^2_0)} \\ + & - A \left(\frac{z_0}{r_ij}\right)^6 + A \left( \frac{z_0}{r_c} \right)^6 \\ + \rho^2_{ij} = & x^2_{ij} + y^2_{ij} \qquad (\mathbf{n_i} \equiv \mathbf{\hat{z}}) + + It is important to have a sufficiently large cutoff to ensure smooth forces. Energies are shifted so that they go continuously to zero at the cutoff assuming -that the exponential part of *Vij* (first term) decays sufficiently fast. -This shift is achieved by the last term in the equation for *Vij* above. +that the exponential part of :math:`V_{ij}` (first term) decays sufficiently fast. +This shift is achieved by the last term in the equation for :math:`V_{ij}` above. The parameter file (e.g. CC.Lebedeva), is intended for use with metal :doc:`units `, with energies in meV. An additional parameter, *S*\ , From 9955c8f94bb2c12d767c79e1940410f053ceb756 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 13:30:58 -0500 Subject: [PATCH 117/187] convert pair styles gauss to gromacs --- doc/src/Eqs/pair_gauss.jpg | Bin 2835 -> 0 bytes doc/src/Eqs/pair_gauss.tex | 9 --- doc/src/Eqs/pair_gauss_cut.jpg | Bin 3855 -> 0 bytes doc/src/Eqs/pair_gauss_cut.tex | 8 --- doc/src/Eqs/pair_gayberne.jpg | Bin 13814 -> 0 bytes doc/src/Eqs/pair_gayberne.tex | 14 ---- doc/src/Eqs/pair_gayberne2.jpg | Bin 4203 -> 0 bytes doc/src/Eqs/pair_gayberne2.tex | 9 --- doc/src/Eqs/pair_gran_hertz.jpg | Bin 12512 -> 0 bytes doc/src/Eqs/pair_gran_hertz.tex | 14 ---- doc/src/Eqs/pair_gran_hooke.jpg | Bin 5737 -> 0 bytes doc/src/Eqs/pair_gran_hooke.tex | 12 ---- doc/src/Eqs/pair_gromacs.jpg | Bin 50447 -> 0 bytes doc/src/Eqs/pair_gromacs.tex | 17 ----- doc/src/pair_gauss.rst | 37 +++++----- doc/src/pair_gayberne.rst | 116 ++++++++++++++++++-------------- doc/src/pair_gran.rst | 112 ++++++++++++++++-------------- doc/src/pair_gromacs.rst | 44 +++++++----- 18 files changed, 173 insertions(+), 219 deletions(-) delete mode 100644 doc/src/Eqs/pair_gauss.jpg delete mode 100644 doc/src/Eqs/pair_gauss.tex delete mode 100644 doc/src/Eqs/pair_gauss_cut.jpg delete mode 100644 doc/src/Eqs/pair_gauss_cut.tex delete mode 100644 doc/src/Eqs/pair_gayberne.jpg delete mode 100644 doc/src/Eqs/pair_gayberne.tex delete mode 100644 doc/src/Eqs/pair_gayberne2.jpg delete mode 100644 doc/src/Eqs/pair_gayberne2.tex delete mode 100644 doc/src/Eqs/pair_gran_hertz.jpg delete mode 100644 doc/src/Eqs/pair_gran_hertz.tex delete mode 100644 doc/src/Eqs/pair_gran_hooke.jpg delete mode 100644 doc/src/Eqs/pair_gran_hooke.tex delete mode 100644 doc/src/Eqs/pair_gromacs.jpg delete mode 100644 doc/src/Eqs/pair_gromacs.tex diff --git a/doc/src/Eqs/pair_gauss.jpg b/doc/src/Eqs/pair_gauss.jpg deleted file mode 100644 index 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Rc is the cutoff. +be a frozen atom in the simulation. :math:`r_c` is the cutoff. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, @@ -66,17 +68,20 @@ is used. Style *gauss/cut* computes a generalized Gaussian interaction potential between pairs of particles: -.. image:: Eqs/pair_gauss_cut.jpg - :align: center +.. math:: -where H determines together with the standard deviation sigma\_h the -peak height of the Gaussian function, and r\_mh the peak position. -Examples of the use of the Gaussian potentials include implicit -solvent simulations of salt ions :ref:`(Lenart) ` and of surfactants -:ref:`(Jusufi) `. In these instances the Gaussian potential mimics -the hydration barrier between a pair of particles. The hydration -barrier is located at r\_mh and has a width of sigma\_h. The prefactor -determines the height of the potential barrier. + E = \frac{H}{\sigma_h\sqrt{2\pi}} \exp\left[-\frac{(r-r_{mh})^2}{2\sigma_h^2}\right] + + +where H determines together with the standard deviation :math:`\sigma_h` +the peak height of the Gaussian function, and :math:`r_{mh}` the peak +position. Examples of the use of the Gaussian potentials include +implicit solvent simulations of salt ions :ref:`(Lenart) ` and +of surfactants :ref:`(Jusufi) `. In these instances the +Gaussian potential mimics the hydration barrier between a pair of +particles. The hydration barrier is located at :math:`r_{mh}` and has a +width of :math:`\sigma_h`. The prefactor determines the height of the +potential barrier. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the example above, @@ -85,17 +90,15 @@ or in the data file or restart files read by the commands: * H (energy \* distance units) -* r\_mh (distance units) -* sigma\_h (distance units) +* :math:`r_{mh}` (distance units) +* :math:`\sigma_h` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff is used. - ---------- - Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available diff --git a/doc/src/pair_gayberne.rst b/doc/src/pair_gayberne.rst index f735c5a021..b4eff81f68 100644 --- a/doc/src/pair_gayberne.rst +++ b/doc/src/pair_gayberne.rst @@ -41,24 +41,33 @@ The *gayberne* styles compute a Gay-Berne anisotropic LJ interaction :ref:`(Berardi) ` between pairs of ellipsoidal particles or an ellipsoidal and spherical particle via the formulas -.. image:: Eqs/pair_gayberne.jpg - :align: center +.. math:: -where A1 and A2 are the transformation matrices from the simulation -box frame to the body frame and r12 is the center to center vector -between the particles. Ur controls the shifted distance dependent -interaction based on the distance of closest approach of the two -particles (h12) and the user-specified shift parameter gamma. When -both particles are spherical, the formula reduces to the usual -Lennard-Jones interaction (see details below for when Gay-Berne treats -a particle as "spherical"). + U ( \mathbf{A}_1, \mathbf{A}_2, \mathbf{r}_{12} ) = & U_r ( + \mathbf{A}_1, \mathbf{A}_2, \mathbf{r}_{12}, \gamma ) \cdot \eta_{12} ( + \mathbf{A}_1, \mathbf{A}_2, \upsilon ) \cdot \chi_{12} ( \mathbf{A}_1, + \mathbf{A}_2, \mathbf{r}_{12}, \mu ) \\ + U_r = & 4 \epsilon ( \varrho^{12} - \varrho^6) \\ + \varrho = & \frac{\sigma}{ h_{12} + \gamma \sigma} + +where A1 and A2 are the transformation matrices from the simulation box +frame to the body frame and :math:`r_{12}` is the center to center +vector between the particles. :math:`U_r` controls the shifted distance +dependent interaction based on the distance of closest approach of the +two particles (:math:`h_{12}`) and the user-specified shift parameter +gamma. When both particles are spherical, the formula reduces to the +usual Lennard-Jones interaction (see details below for when Gay-Berne +treats a particle as "spherical"). For large uniform molecules it has been shown that the energy parameters are approximately representable in terms of local contact curvatures :ref:`(Everaers) `: -.. image:: Eqs/pair_gayberne2.jpg - :align: center +.. math:: + + \epsilon_a = \sigma \cdot { \frac{a}{ b \cdot c } }; \epsilon_b = + \sigma \cdot { \frac{b}{ a \cdot c } }; \epsilon_c = \sigma \cdot { + \frac{c}{ a \cdot b } } The variable names utilized as potential parameters are for the most part taken from :ref:`(Everaers) ` in order to be consistent with @@ -80,69 +89,72 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon = well depth (energy units) -* sigma = minimum effective particle radii (distance units) -* epsilon\_i_a = relative well depth of type I for side-to-side interactions -* epsilon\_i_b = relative well depth of type I for face-to-face interactions -* epsilon\_i_c = relative well depth of type I for end-to-end interactions -* epsilon\_j_a = relative well depth of type J for side-to-side interactions -* epsilon\_j_b = relative well depth of type J for face-to-face interactions -* epsilon\_j_c = relative well depth of type J for end-to-end interactions +* :math:`\epsilon` = well depth (energy units) +* :math:`\sigma` = minimum effective particle radii (distance units) +* :math:`\epsilon_{i,a}` = relative well depth of type I for side-to-side interactions +* :math:`\epsilon_{i,b}` = relative well depth of type I for face-to-face interactions +* :math:`\epsilon_{i,c}` = relative well depth of type I for end-to-end interactions +* :math:`\epsilon_{j,a}` = relative well depth of type J for side-to-side interactions +* :math:`\epsilon_{j,b}` = relative well depth of type J for face-to-face interactions +* :math:`\epsilon_{j,c}` = relative well depth of type J for end-to-end interactions * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff specified in the pair\_style command is used. -It is typical with the Gay-Berne potential to define *sigma* as the -minimum of the 3 shape diameters of the particles involved in an I,I -interaction, though this is not required. Note that this is a -different meaning for *sigma* than the :doc:`pair_style resquared ` potential uses. +It is typical with the Gay-Berne potential to define :math:`\sigma` as +the minimum of the 3 shape diameters of the particles involved in an I,I +interaction, though this is not required. Note that this is a different +meaning for :math:`\sigma` than the :doc:`pair_style resquared +` potential uses. -The epsilon\_i and epsilon\_j coefficients are actually defined for atom -types, not for pairs of atom types. Thus, in a series of pair\_coeff -commands, they only need to be specified once for each atom type. +The :math:`\epsilon_i` and :math:`\epsilon_j` coefficients are actually +defined for atom types, not for pairs of atom types. Thus, in a series +of pair\_coeff commands, they only need to be specified once for each +atom type. -Specifically, if any of epsilon\_i_a, epsilon\_i_b, epsilon\_i_c are -non-zero, the three values are assigned to atom type I. If all the -epsilon\_i values are zero, they are ignored. If any of epsilon\_j_a, -epsilon\_j_b, epsilon\_j_c are non-zero, the three values are assigned -to atom type J. If all three epsilon\_j values are zero, they are -ignored. Thus the typical way to define the epsilon\_i and epsilon\_j -coefficients is to list their values in "pair\_coeff I J" commands when -I = J, but set them to 0.0 when I != J. If you do list them when I != -J, you should insure they are consistent with their values in other -pair\_coeff commands, since only the last setting will be in effect. +Specifically, if any of :math:`\epsilon_{i,a}`, :math:`\epsilon_{i,b}`, +:math:`\epsilon_{i,c}` are non-zero, the three values are assigned to +atom type I. If all the :math:`\epsilon_i` values are zero, they are +ignored. If any of :math:`\epsilon_{j,a}`, :math:`\epsilon_{j,b}`, +:math:`\epsilon_{j,c}` are non-zero, the three values are assigned to +atom type J. If all three epsilon\_j values are zero, they are ignored. +Thus the typical way to define the :math:`\epsilon_i` and +:math:`\epsilon_j` coefficients is to list their values in "pair\_coeff +I J" commands when I = J, but set them to 0.0 when I != J. If you do +list them when I != J, you should insure they are consistent with their +values in other pair\_coeff commands, since only the last setting will +be in effect. Note that if this potential is being used as a sub-style of :doc:`pair_style hybrid `, and there is no "pair\_coeff I I" setting made for Gay-Berne for a particular type I (because I-I interactions are computed by another hybrid pair potential), then you -still need to insure the epsilon a,b,c coefficients are assigned to +still need to insure the :math:`\epsilon` a,b,c coefficients are assigned to that type. e.g. in a "pair\_coeff I J" command. .. note:: - If the epsilon a = b = c for an atom type, and if the shape of - the particle itself is spherical, meaning its 3 shape parameters are - all the same, then the particle is treated as an LJ sphere by the + If the :math:`\epsilon` a = b = c for an atom type, and if the shape + of the particle itself is spherical, meaning its 3 shape parameters + are all the same, then the particle is treated as an LJ sphere by the Gay-Berne potential. This is significant because if two LJ spheres interact, then the simple Lennard-Jones formula is used to compute their interaction energy/force using the specified epsilon and sigma as the standard LJ parameters. This is much cheaper to compute than - the full Gay-Berne formula. To treat the particle as a LJ sphere with - sigma = D, you should normally set epsilon a = b = c = 1.0, set the - pair\_coeff sigma = D, and also set the 3 shape parameters for the - particle to D. The one exception is that if the 3 shape parameters - are set to 0.0, which is a valid way in LAMMPS to specify a point - particle, then the Gay-Berne potential will treat that as shape - parameters of 1.0 (i.e. a LJ particle with sigma = 1), since it - requires finite-size particles. In this case you should still set the - pair\_coeff sigma to 1.0 as well. - + the full Gay-Berne formula. To treat the particle as a LJ sphere + with sigma = D, you should normally set :math:`\epsilon` a = b = c = + 1.0, set the pair\_coeff :math:`\sigma = D`, and also set the 3 shape + parameters for the particle to D. The one exception is that if the 3 + shape parameters are set to 0.0, which is a valid way in LAMMPS to + specify a point particle, then the Gay-Berne potential will treat + that as shape parameters of 1.0 (i.e. a LJ particle with + :math:`\sigma = 1`), since it requires finite-size particles. In + this case you should still set the pair\_coeff :math:`\sigma` to 1.0 + as well. ---------- - Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst index 7cc3ada389..2a02d221c9 100644 --- a/doc/src/pair_gran.rst +++ b/doc/src/pair_gran.rst @@ -70,13 +70,25 @@ no force between the particles when r > d. The two Hookean styles use this formula: -.. image:: Eqs/pair_gran_hooke.jpg - :align: center +.. math:: + + F_{hk} = (k_n \delta \mathbf{n}_{ij} - + m_{eff} \gamma_n\mathbf{ v}_n) - + (k_t \mathbf{ \Delta s}_t + + m_{eff} \gamma_t \mathbf{v}_t) + The Hertzian style uses this formula: -.. image:: Eqs/pair_gran_hertz.jpg - :align: center +.. math:: + + F_{hz} = \sqrt{\delta} \sqrt{\frac{R_i R_j}{R_i + R_j}} F_{hk} = + \sqrt{\delta} \sqrt{\frac{R_i R_j}{R_i + R_j}} + \Big[ (k_n \delta \mathbf{n}_{ij} - + m_{eff} \: \gamma_n \mathbf{ v}_n) - + (k_t \mathbf{ \Delta s}_t + + m_{eff} \: \gamma_t \mathbf{v}_t) \Big] + In both equations the first parenthesized term is the normal force between the two particles and the second parenthesized term is the @@ -92,34 +104,35 @@ if *dampflag* is set to 0. The other quantities in the equations are as follows: -* delta = d - r = overlap distance of 2 particles -* Kn = elastic constant for normal contact -* Kt = elastic constant for tangential contact -* gamma\_n = viscoelastic damping constant for normal contact -* gamma\_t = viscoelastic damping constant for tangential contact -* m\_eff = Mi Mj / (Mi + Mj) = effective mass of 2 particles of mass Mi and Mj -* Delta St = tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion -* n\_ij = unit vector along the line connecting the centers of the 2 particles -* Vn = normal component of the relative velocity of the 2 particles -* Vt = tangential component of the relative velocity of the 2 particles +* :math:`\delta` = d - r = overlap distance of 2 particles +* :math:`K_n` = elastic constant for normal contact +* :math:`K_t` = elastic constant for tangential contact +* :math:`\gamma_n` = viscoelastic damping constant for normal contact +* :math:`\gamma_t` = viscoelastic damping constant for tangential contact +* :math:`m_{eff} = M_i M_j / (M_i + M_j) =` effective mass of 2 particles of mass M\_i and M\_j +* :math:`\mathbf{\Delta s}_t =` tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion +* :math:`n_{ij} =` unit vector along the line connecting the centers of the 2 particles +* :math:`V_n =` normal component of the relative velocity of the 2 particles +* :math:`V_t =` tangential component of the relative velocity of the 2 particles -The Kn, Kt, gamma\_n, and gamma\_t coefficients are specified as -parameters to the pair\_style command. If a NULL is used for Kt, then -a default value is used where Kt = 2/7 Kn. If a NULL is used for -gamma\_t, then a default value is used where gamma\_t = 1/2 gamma\_n. +The :math:`K_n`, :math:`K_t`, :math:`\gamma_n`, and :math:`\gamma_t` +coefficients are specified as parameters to the pair\_style command. If +a NULL is used for :math:`K_t`, then a default value is used where +:math:`K_t = 2/7 K_n`. If a NULL is used for :math:`\gamma_t`, then a +default value is used where :math:`\gamma_t = 1/2 \gamma_n`. The interpretation and units for these 4 coefficients are different in the Hookean versus Hertzian equations. The Hookean model is one where the normal push-back force for two overlapping particles is a linear function of the overlap distance. -Thus the specified Kn is in units of (force/distance). Note that this -push-back force is independent of absolute particle size (in the -monodisperse case) and of the relative sizes of the two particles (in -the polydisperse case). This model also applies to the other terms in -the force equation so that the specified gamma\_n is in units of -(1/time), Kt is in units of (force/distance), and gamma\_t is in units -of (1/time). +Thus the specified :math:`K_n` is in units of (force/distance). Note +that this push-back force is independent of absolute particle size (in +the monodisperse case) and of the relative sizes of the two particles +(in the polydisperse case). This model also applies to the other terms +in the force equation so that the specified :math:`\gamma_n` is in units +of (1/time), :math:`K_t` is in units of (force/distance), and +:math:`\gamma_t` is in units of (1/time). The Hertzian model is one where the normal push-back force for two overlapping particles is proportional to the area of overlap of the @@ -128,38 +141,39 @@ Thus Kn has units of force per area and is thus specified in units of (pressure). The effects of absolute particle size (monodispersity) and relative size (polydispersity) are captured in the radii-dependent pre-factors. When these pre-factors are carried through to the other -terms in the force equation it means that the specified gamma\_n is in -units of (1/(time\*distance)), Kt is in units of (pressure), and -gamma\_t is in units of (1/(time\*distance)). +terms in the force equation it means that the specified :math:`\gamma_n` is in +units of (1/(time\*distance)), :math:`K_t` is in units of (pressure), and +:math:`\gamma_t` is in units of (1/(time\*distance)). -Note that in the Hookean case, Kn can be thought of as a linear spring -constant with units of force/distance. In the Hertzian case, Kn is -like a non-linear spring constant with units of force/area or -pressure, and as shown in the :ref:`(Zhang) ` paper, Kn = 4G / -(3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E / -(2(1+nu)), and E = Young's modulus. Similarly, Kt = 4G / (2-nu). -(NOTE: in an earlier version of the manual, we incorrectly stated that -Kt = 8G / (2-nu).) +Note that in the Hookean case, :math:`K_n` can be thought of as a linear +spring constant with units of force/distance. In the Hertzian case, +:math:`K_n` is like a non-linear spring constant with units of +force/area or pressure, and as shown in the :ref:`(Zhang) ` +paper, :math:`K_n = 4G / (3(1-\nu))` where :math:`\nu =` the Poisson ratio, +G = shear modulus = :math:`E / (2(1+\nu))`, and E = Young's modulus. Similarly, +:math:`K_t = 4G / (2-\nu)`. (NOTE: in an earlier version of the manual, we incorrectly +stated that :math:`K_t = 8G / (2-\nu)`.) -Thus in the Hertzian case Kn and Kt can be set to values that -corresponds to properties of the material being modeled. This is also -true in the Hookean case, except that a spring constant must be chosen -that is appropriate for the absolute size of particles in the model. -Since relative particle sizes are not accounted for, the Hookean -styles may not be a suitable model for polydisperse systems. +Thus in the Hertzian case :math:`K_n` and :math:`K_t` can be set to +values that corresponds to properties of the material being modeled. +This is also true in the Hookean case, except that a spring constant +must be chosen that is appropriate for the absolute size of particles in +the model. Since relative particle sizes are not accounted for, the +Hookean styles may not be a suitable model for polydisperse systems. .. note:: In versions of LAMMPS before 9Jan09, the equation for Hertzian - interactions did not include the sqrt(RiRj/Ri+Rj) term and thus was - not as accurate for polydisperse systems. For monodisperse systems, - sqrt(RiRj/Ri+Rj) is a constant factor that effectively scales all 4 - coefficients: Kn, Kt, gamma\_n, gamma\_t. Thus you can set the values - of these 4 coefficients appropriately in the current code to reproduce + interactions did not include the :math:`\sqrt{r_i r_j / (r_i + r_j)}` + term and thus was not as accurate for polydisperse systems. For + monodisperse systems, :math:`\sqrt{ r_i r_j /(r_i+r_j)}` is a + constant factor that effectively scales all 4 coefficients: + :math:`K_n, K_t, \gamma_n, \gamma_t`. Thus you can set the values of + these 4 coefficients appropriately in the current code to reproduce the results of a previous Hertzian monodisperse calculation. For example, for the common case of a monodisperse system with particles - of diameter 1, all 4 of these coefficients should now be set 2x larger - than they were previously. + of diameter 1, all 4 of these coefficients should now be set 2x + larger than they were previously. Xmu is also specified in the pair\_style command and is the upper limit of the tangential force through the Coulomb criterion Ft = xmu\*Fn, diff --git a/doc/src/pair_gromacs.rst b/doc/src/pair_gromacs.rst index f49401553b..723d8c6792 100644 --- a/doc/src/pair_gromacs.rst +++ b/doc/src/pair_gromacs.rst @@ -64,21 +64,30 @@ smoothly to zero between an inner and outer cutoff. It is a commonly used potential in the `GROMACS `_ MD code and for the coarse-grained models of :ref:`(Marrink) `. -.. image:: Eqs/pair_gromacs.jpg - :align: center +.. math:: -r1 is the inner cutoff; rc is the outer cutoff. The coefficients A, B, -and C are computed by LAMMPS to perform the shifting and smoothing. -The function -S(r) is actually applied once to each term of the LJ formula and once -to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients -depending on which pair\_style is used. The boundary conditions -applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0, -S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc), -where E(r) is the corresponding term -in the LJ or Coulombic potential energy function. -Single and double primes denote first and second -derivatives with respect to r, respectively. + E_{LJ} = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + S_{LJ}(r) + \qquad r < r_c \\ + E_C = & \frac{C q_i q_j}{\epsilon r} + S_C(r) \qquad r < r_c \\ + S(r) = & C \qquad r < r_1 \\ + S(r) = & \frac{A}{3} (r - r_1)^3 + \frac{B}{4} (r - r_1)^4 + C \qquad r_1 < r < r_c \\ + A = & (-3 E'(r_c) + (r_c - r_1) E''(r_c))/(r_c - r_1)^2 \\ + B = & (2 E'(r_c) - (r_c - r_1) E''(r_c))/(r_c - r_1)^3 \\ + C = & -E(r_c) + \frac{1}{2} (r_c - r_1) E'(r_c) - \frac{1}{12} (r_c - r_1)^2 E''(r_c) + + +:math:`r_1` is the inner cutoff; :math:`r_c` is the outer cutoff. The +coefficients A, B, and C are computed by LAMMPS to perform the shifting +and smoothing. The function S(r) is actually applied once to each term +of the LJ formula and once to the Coulombic formula, so there are 2 or 3 +sets of A,B,C coefficients depending on which pair\_style is used. The +boundary conditions applied to the smoothing function are as follows: +:math:`S'(r_1) = S''(r_1) = 0, S(r_c) = -E(r_c), S'(r_c) = -E'(r_c)`, +and :math:`S''(r_c) = -E''(r_c)`, where E(r) is the corresponding term +in the LJ or Coulombic potential energy function. Single and double +primes denote first and second derivatives with respect to r, +respectively. The inner and outer cutoff for the LJ and Coulombic terms can be the same or different depending on whether 2 or 4 arguments are used in @@ -91,14 +100,13 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * inner (distance units) * outer (distance units) Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at 2\^(1/6) -sigma. +distance for the potential, not as the energy minimum at :math:`2^{1/6} \sigma`. The last 2 coefficients are optional inner and outer cutoffs for style *lj/gromacs*\ . If not specified, the global *inner* and *outer* values From 1b7a8d8875ffb76ce1851335cdb07d439559032d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 12:53:01 -0700 Subject: [PATCH 118/187] Make Kokkos pair_snap chunksize user-settable --- src/KOKKOS/pair_snap_kokkos_impl.h | 29 ++++++++++++++++------------- src/SNAP/pair_snap.cpp | 3 +++ src/SNAP/pair_snap.h | 1 + 3 files changed, 20 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index ef01ec5ea3..e8a5c115c9 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -198,7 +198,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) d_ninside = Kokkos::View("PairSNAPKokkos:ninside",inum); } - int chunk_size = MIN(2000,inum); + chunk_size = MIN(chunk_size,inum); chunk_offset = 0; snaKK.grow_rij(chunk_size,max_neighs); @@ -221,7 +221,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for("PreUi",policy_preui,*this); //ComputeUi - typename Kokkos::TeamPolicy policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + typename Kokkos::TeamPolicy policy_ui(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length); Kokkos::parallel_for("ComputeUi",policy_ui,*this); //Ulisttot transpose @@ -253,11 +253,11 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for("ComputeYi",policy_yi,*this); //ComputeDuidrj - typename Kokkos::TeamPolicy policy_duidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + typename Kokkos::TeamPolicy policy_duidrj(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length); Kokkos::parallel_for("ComputeDuidrj",policy_duidrj,*this); //ComputeDeidrj - typename Kokkos::TeamPolicy policy_deidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + typename Kokkos::TeamPolicy policy_deidrj(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length); Kokkos::parallel_for("ComputeDeidrj",policy_deidrj,*this); //ComputeForce @@ -514,11 +514,12 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeUi,const typename SNAKokkos my_sna = snaKK; // Extract the atom number - int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); - if (ii >= inum) return; + int ii = team.team_rank() + team.team_size() * (team.league_rank() % + ((chunk_size+team.team_size()-1)/team.team_size())); + if (ii >= chunk_size) return; // Extract the neighbor number - const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size()); const int ninside = d_ninside(ii); if (jj >= ninside) return; @@ -560,11 +561,12 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeDuidrj,const type SNAKokkos my_sna = snaKK; // Extract the atom number - int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); - if (ii >= inum) return; + int ii = team.team_rank() + team.team_size() * (team.league_rank() % + ((chunk_size+team.team_size()-1)/team.team_size())); + if (ii >= chunk_size) return; // Extract the neighbor number - const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size()); const int ninside = d_ninside(ii); if (jj >= ninside) return; @@ -577,11 +579,12 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeDeidrj,const type SNAKokkos my_sna = snaKK; // Extract the atom number - int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); - if (ii >= inum) return; + int ii = team.team_rank() + team.team_size() * (team.league_rank() % + ((chunk_size+team.team_size()-1)/team.team_size())); + if (ii >= chunk_size) return; // Extract the neighbor number - const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size()); const int ninside = d_ninside(ii); if (jj >= ninside) return; diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 6f7cf54659..78250c4718 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -635,6 +635,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) switchflag = 1; bzeroflag = 1; quadraticflag = 0; + chunk_size = 2000; // open SNAP parameter file on proc 0 @@ -698,6 +699,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) bzeroflag = atoi(keyval); else if (strcmp(keywd,"quadraticflag") == 0) quadraticflag = atoi(keyval); + else if (strcmp(keywd,"chunksize") == 0) + chunk_size = atoi(keyval); else error->all(FLERR,"Incorrect SNAP parameter file"); } diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index c64eaa5d4e..0c387a9073 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -59,6 +59,7 @@ protected: double** bispectrum; // bispectrum components for all atoms in list int *map; // mapping from atom types to elements int twojmax, switchflag, bzeroflag; + int chunk_size; double rfac0, rmin0, wj1, wj2; int rcutfacflag, twojmaxflag; // flags for required parameters int beta_max; // length of beta From 406ead64b5242e71962e6b00753c8d2f02c8044f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:04:34 -0700 Subject: [PATCH 119/187] Update docs --- doc/src/compute_sna_atom.rst | 11 +++++++++-- doc/src/pair_snap.rst | 3 ++- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 6da3ab45ea..a46962ad74 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -31,7 +31,7 @@ Syntax * R\_1, R\_2,... = list of cutoff radii, one for each type (distance units) * w\_1, w\_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended -* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* +* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize* .. parsed-literal:: @@ -45,7 +45,7 @@ Syntax *quadraticflag* value = *0* or *1* *0* = do not generate quadratic terms *1* = generate quadratic terms - + *chunksize* value = number of atoms in each loop pass (KOKKOS package only) Examples @@ -237,6 +237,13 @@ See section below on output for a detailed explanation of the number of quadratic terms and the ordered in which they are listed. +The keyword *chunksize* is only applicable when using the +KOKKOS package and is ignored otherwise. This keyword controls +the number of atoms in each pass used to compute the forces +and is use to avoid running out of memory. For example if there +are 4000 atoms in the simulation and the *chunksize* is set to +2000, the force calculation will be broken up into two passes. + .. note:: If you have a bonded system, then the settings of diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index af2c4accfa..2a77627074 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -139,7 +139,7 @@ The SNAP parameter file can contain blank and comment lines (start with #) anywhere. Each non-blank non-comment line must contain one keyword/value pair. The required keywords are *rcutfac* and *twojmax*\ . Optional keywords are *rfac0*\ , *rmin0*\ , -*switchflag*\ , and *bzeroflag*\ . +*switchflag*\ , *bzeroflag*\, and *chunksize*\. The default values for these keywords are @@ -148,6 +148,7 @@ The default values for these keywords are * *switchflag* = 0 * *bzeroflag* = 1 * *quadraticflag* = 1 +* *chunksize* = 2000 Detailed definitions for all the keywords are given on the :doc:`compute sna/atom ` doc page. If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, From 7ee39416b4090f8caf82d1fbffc763816e5cd175 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:08:31 -0700 Subject: [PATCH 120/187] Small doc tweak --- doc/src/compute_sna_atom.rst | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index a46962ad74..86dfb49be6 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -239,10 +239,11 @@ ordered in which they are listed. The keyword *chunksize* is only applicable when using the KOKKOS package and is ignored otherwise. This keyword controls -the number of atoms in each pass used to compute the forces -and is use to avoid running out of memory. For example if there -are 4000 atoms in the simulation and the *chunksize* is set to -2000, the force calculation will be broken up into two passes. +the number of atoms in each pass used to compute the bispectrum +components and is used to avoid running out of memory. For example +if there are 4000 atoms in the simulation and the *chunksize* +is set to 2000, the bispectrum calculation will be broken up +into two passes. .. note:: From 02e287bf51e8bf4116a218f2b91eed6e4d0002a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 15:29:57 -0500 Subject: [PATCH 121/187] convert pair styles dpd to exp6 --- doc/src/Eqs/e3b.jpg | Bin 28534 -> 0 bytes doc/src/Eqs/e3b.tex | 15 ---- doc/src/Eqs/eff_ECP1.jpg | Bin 5146 -> 0 bytes doc/src/Eqs/eff_ECP1.tex | 9 -- doc/src/Eqs/eff_ECP2.jpg | Bin 9744 -> 0 bytes doc/src/Eqs/eff_ECP2.tex | 8 -- doc/src/Eqs/eff_KE.jpg | Bin 3385 -> 0 bytes doc/src/Eqs/eff_KE.tex | 9 -- doc/src/Eqs/eff_NN.jpg | Bin 4153 -> 0 bytes doc/src/Eqs/eff_NN.tex | 9 -- doc/src/Eqs/eff_Ne.jpg | Bin 6425 -> 0 bytes doc/src/Eqs/eff_Ne.tex | 9 -- doc/src/Eqs/eff_Pauli.jpg | Bin 5676 -> 0 bytes doc/src/Eqs/eff_Pauli.tex | 9 -- doc/src/Eqs/eff_ee.jpg | Bin 6829 -> 0 bytes doc/src/Eqs/eff_ee.tex | 9 -- doc/src/Eqs/eff_energy_expression.jpg | Bin 9538 -> 0 bytes doc/src/Eqs/eff_energy_expression.tex | 9 -- doc/src/Eqs/pair_dpd.jpg | Bin 12376 -> 0 bytes doc/src/Eqs/pair_dpd.tex | 13 --- doc/src/Eqs/pair_dpd_energy.jpg | Bin 25636 -> 0 bytes doc/src/Eqs/pair_dpd_energy.tex | 12 --- doc/src/Eqs/pair_dpd_energy_terms.jpg | Bin 8883 -> 0 bytes doc/src/Eqs/pair_dpd_energy_terms.tex | 11 --- doc/src/Eqs/pair_dpd_omega.jpg | Bin 1689 -> 0 bytes doc/src/Eqs/pair_dpd_omega.tex | 9 -- doc/src/Eqs/pair_drip.jpg | Bin 58904 -> 0 bytes doc/src/Eqs/pair_drip.tex | 14 --- doc/src/Eqs/pair_eam.jpg | Bin 6693 -> 0 bytes doc/src/Eqs/pair_eam.tex | 10 --- doc/src/Eqs/pair_eam_fs.jpg | Bin 6547 -> 0 bytes doc/src/Eqs/pair_eam_fs.tex | 11 --- doc/src/Eqs/pair_edip.jpg | Bin 42939 -> 0 bytes doc/src/Eqs/pair_edip.tex | 22 ----- doc/src/Eqs/pair_eim1.jpg | Bin 6824 -> 0 bytes doc/src/Eqs/pair_eim1.tex | 9 -- doc/src/Eqs/pair_eim2.jpg | Bin 8494 -> 0 bytes doc/src/Eqs/pair_eim2.tex | 11 --- doc/src/Eqs/pair_eim3.jpg | Bin 40993 -> 0 bytes doc/src/Eqs/pair_eim3.tex | 25 ------ doc/src/Eqs/pair_exp6_rx.jpg | Bin 9372 -> 0 bytes doc/src/Eqs/pair_exp6_rx.tex | 9 -- doc/src/Eqs/pair_exp6_rx_oneFluid.jpg | Bin 16062 -> 0 bytes doc/src/Eqs/pair_exp6_rx_oneFluid.tex | 11 --- doc/src/Eqs/pair_exp6_rx_oneFluid2.jpg | Bin 7629 -> 0 bytes doc/src/Eqs/pair_exp6_rx_oneFluid2.tex | 11 --- doc/src/pair_dpd.rst | 31 ++++--- doc/src/pair_dpd_fdt.rst | 80 +++++++++++------- doc/src/pair_drip.rst | 7 +- doc/src/pair_e3b.rst | 17 +++- doc/src/pair_eam.rst | 15 +++- doc/src/pair_edip.rst | 28 ++++-- doc/src/pair_eff.rst | 32 +++---- doc/src/pair_eim.rst | 40 ++++++--- doc/src/pair_exp6_rx.rst | 46 ++++++---- examples/USER/{ => misc}/e3b/README | 0 examples/USER/{ => misc}/e3b/e3b_box.data | 0 examples/USER/{ => misc}/e3b/in.e3b-tip4p2005 | 0 .../e3b/log.29Mar2019.e3b-tip4p2005.g++.1 | 0 .../e3b/log.29Mar2019.e3b-tip4p2005.g++.4 | 0 60 files changed, 184 insertions(+), 376 deletions(-) delete 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mode 100644 index 550538bf35..0000000000 --- a/doc/src/Eqs/e3b.tex +++ /dev/null @@ -1,15 +0,0 @@ -\documentclass[12pt]{article} -\usepackage{amsmath} -\begin{document} - -\begin{align*} -E =& E_2 \sum_{i,j}e^{-k_2 r_{ij}} + E_A \sum_{\substack{i,j,k,\ell \\\in \textrm{type A}}} f(r_{ij})f(r_{k\ell}) + E_B \sum_{\substack{i,j,k,\ell \\\in \textrm{type B}}} f(r_{ij})f(r_{k\ell}) + E_C \sum_{\substack{i,j,k,\ell \\\in \textrm{type C}}} f(r_{ij})f(r_{k\ell}) \\ -f(r) =& e^{-k_3 r}s(r) \\ -s(r) =& \begin{cases} - 1 & rR_f\\ -\end{cases} -\end{align*} - -\end{document} diff --git a/doc/src/Eqs/eff_ECP1.jpg b/doc/src/Eqs/eff_ECP1.jpg deleted file mode 100644 index 3b8a3f8ff39ace5ad9c37d8ac6ada08077bf575d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5146 zcmbuDcQ72>yT^Bj1Es{EJKVr5kI^Z-?j5(%jAo(jCI7mV9t$gC+~OVu9=XW4mnCB_;nSFd|wfKH(hWG){y z$H1#5Gd>O7)am6mB1=R>pJxn{6MA5#PvkjZQyXYxzk`Zs)xx}#T>d_FzL`ZvT>y&F 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-h(l,Z) & = & \lambda [(1-e^{-Q(Z)(l+\tau(Z))^2}) + \eta Q(Z)(l+\tau(Z))^2 ] \\ -Q(Z) & = & Q_0 e^{-\mu Z} \qquad \tau(Z) = u_1 + u_2 (u_3 e^{-u_4 Z} - e^{-2u_4 Z}) -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/pair_eim1.jpg b/doc/src/Eqs/pair_eim1.jpg deleted file mode 100644 index c243120b2a2076fa45697cbf10d05927295f6d98..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6824 zcmb_gXIK+XlMezyK#-1tp+{- z5fcAp#Kgq6N$!x6{H43(P(n(!AHqNrrjR1=By*e~O+{Y&)Ez3jM++wF-U3JzEp-p_{_9bUtDI_i+acZy{}G+bXkXA+oFr%_BHtHh$-!A!(g2F z@LQk)yCX9hAW@}*HN(Eja=$)xv)WA`CrH~9`N!Bz6jSP#N1sO=)TCYbd*a{q$Ci8e zY4`}X(lF(>C5j8D(u7vGPZ?RA6ql=e%x4;w<}jMtn!cJc-A$>f1)WOMVT8LrL=Wgy zsTYg@9+L#PEEJi&Dtc*`KhIe#76J0xjmGtUa7pkn)cGy5X>+p>Fn>Lx}0!4y4nXDzBO8+p0v}cw`bWxmK_w zlU`gw+nJ$&migH0`!r?RO70I$_j`}`cq>=fC)v5M5VPn|#k$8*7y4iR#}&%BlY%yU z@6{VK^J&;;nxT$nZU8U7`ruO;v`;*X%C7tQf0gBi;#3);Adb8qK@z)apb<+%#%fT> zaKb@R)4w~E*>H~Keqce+p|9K(6g$o*tJyhnA}GA^RTN%>DG93xr}%?Glghnin~ISA 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x_{a}x_{b}\alpha_{ab}\epsilon_{ab}R_{m,ab}^{3} \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_exp6_rx_oneFluid2.jpg b/doc/src/Eqs/pair_exp6_rx_oneFluid2.jpg deleted file mode 100644 index 7144aea4f444f22835cfc60c9a2fad94d4e25ef6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7629 zcmcgwbxa(t6k4zTU|{||<|jcz$HKrs!@~Wi+g}eHOe}0% z3_LV+d~ym(QZg!Pnt~+@0IL}b+n-f5yuY!c$)o*x^c!WJBLLUK*;!bgo*duMIp+&z z`7`%_@d6pWls8D#&moPQhj99LhQA|PeQYv%@xh>r>rrOdca)nTLt^i*mc+jbQo8W!me)3PVMGsOSQTt z&&o8u#Ah~ojw+tpm;#qfyR~2FGw*8!o%e5lwq~Sfxa~Z~#ola)IDSkO4e&ihErHqQ zzzfx8M|Ita1a(DRfHIH9G6^TBt-pQO%bkyIqcZtTC@Hd`MHhBI)eS)QRctcU+x1Gb7ATARw=KZ+27)}Isz@ZSwT;J(%O z)J?#&vipQj6qG8@kXH3^tIun3D z(#;S?;3E@UNW*@$5LS(DieQ>53Vld^rau&r2~d~MpZxr^(KQ;swmiC9K65;=gasZwVI?T?gTD$OH>--z zd29bVq@JJVhD^6KN=abtV&7?=RO#OC055UAdeaL68h_Z=|AboGJd-S7WVcq0b`Rud zLJpQIcFy-pPa~PuzZ$V3XWv`~mR9`+cNDy3;WUD}QwdA!K*`Kq*)$vofUNRQ;*QS_ 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a/doc/src/pair_dpd.rst +++ b/doc/src/pair_dpd.rst @@ -67,17 +67,25 @@ pair interaction and the thermostat for each pair of particles. For style *dpd*\ , the force on atom I due to atom J is given as a sum of 3 terms -.. image:: Eqs/pair_dpd.jpg - :align: center +.. math:: -where Fc is a conservative force, Fd is a dissipative force, and Fr is -a random force. Rij is a unit vector in the direction Ri - Rj, Vij is -the vector difference in velocities of the two atoms = Vi - Vj, alpha -is a Gaussian random number with zero mean and unit variance, dt is -the timestep size, and w(r) is a weighting factor that varies between -0 and 1. Rc is the cutoff. Sigma is set equal to sqrt(2 Kb T gamma), -where Kb is the Boltzmann constant and T is the temperature parameter -in the pair\_style command. + \vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\ + F^C = & A w(r) \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\ + w(r) = & 1 - r/r_c + + +where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative +force, and :math:`F^R` is a random force. :math:`r_{ij}` is a unit +vector in the direction :math:`r_i - r_j`, :math:`V_{ij} is the vector +difference in velocities of the two atoms :math:`= \vec{v}_i - +\vec{v}_j, :math:`\alpha` is a Gaussian random number with zero mean and +unit variance, dt is the timestep size, and w(r) is a weighting factor +that varies between 0 and 1. :math:`r_c` is the cutoff. :math:`\sigma` +is set equal to :math:`\sqrt{2 k_B T \gamma}`, where :math:`k_B` is the +Boltzmann constant and T is the temperature parameter in the pair\_style +command. For style *dpd/tstat*\ , the force on atom I due to atom J is the same as the above equation, except that the conservative Fc term is @@ -97,7 +105,7 @@ the examples above, or in the data file or restart files read by the commands: * A (force units) -* gamma (force/velocity units) +* :math:`\gamma` (force/velocity units) * cutoff (distance units) The last coefficient is optional. If not specified, the global DPD @@ -125,7 +133,6 @@ the work of :ref:`(Afshar) ` and :ref:`(Phillips) `. includes all the components of force listed above, including the random force. - ---------- diff --git a/doc/src/pair_dpd_fdt.rst b/doc/src/pair_dpd_fdt.rst index c893f68a1c..dfde24a8e2 100644 --- a/doc/src/pair_dpd_fdt.rst +++ b/doc/src/pair_dpd_fdt.rst @@ -54,25 +54,34 @@ under isoenergetic and isoenthalpic conditions (see :ref:`(Lisal) `). For DPD simulations in general, the force on atom I due to atom J is given as a sum of 3 terms -.. image:: Eqs/pair_dpd.jpg - :align: center +.. math:: -where Fc is a conservative force, Fd is a dissipative force, and Fr is -a random force. Rij is a unit vector in the direction Ri - Rj, Vij is -the vector difference in velocities of the two atoms = Vi - Vj, alpha -is a Gaussian random number with zero mean and unit variance, dt is -the timestep size, and w(r) is a weighting factor that varies between -0 and 1. Rc is the cutoff. The weighting factor, omega\_ij, varies -between 0 and 1, and is chosen to have the following functional form: + \vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\ + F^C = & A w(r) \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\ + w(r) = & 1 - r/r_c -.. image:: Eqs/pair_dpd_omega.jpg - :align: center + +where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative +force, and :math:`F^R` is a random force. :math:`r_{ij}` is a unit +vector in the direction :math:`r_i - r_j`, :math:`V_{ij} is the vector +difference in velocities of the two atoms :math:`= \vec{v}_i - +\vec{v}_j, :math:`\alpha` is a Gaussian random number with zero mean and +unit variance, dt is the timestep size, and w(r) is a weighting factor +that varies between 0 and 1. Rc is the cutoff. The weighting factor, +:math:`\omega_{ij}`, varies between 0 and 1, and is chosen to have the +following functional form: + +.. math:: + + \omega_{ij} = 1 - \frac{r_{ij}}{r_{c}} Note that alternative definitions of the weighting function exist, but would have to be implemented as a separate pair style command. -For style *dpd/fdt*\ , the fluctuation-dissipation theorem defines gamma -to be set equal to sigma\*sigma/(2 T), where T is the set point +For style *dpd/fdt*\ , the fluctuation-dissipation theorem defines :math:`\gamma` +to be set equal to :math:`\sigma^2/(2 T)`, where T is the set point temperature specified as a pair style parameter in the above examples. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, @@ -80,33 +89,42 @@ or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * A (force units) -* sigma (force\*time\^(1/2) units) +* :math:`\sigma` (force\*time\^(1/2) units) * cutoff (distance units) The last coefficient is optional. If not specified, the global DPD cutoff is used. -Style *dpd/fdt/energy* is used to perform DPD simulations -under isoenergetic and isoenthalpic conditions. The fluctuation-dissipation -theorem defines gamma to be set equal to sigma\*sigma/(2 dpdTheta), where -dpdTheta is the average internal temperature for the pair. The particle -internal temperature is related to the particle internal energy through -a mesoparticle equation of state (see :doc:`fix eos `). The -differential internal conductive and mechanical energies are computed -within style *dpd/fdt/energy* as: +Style *dpd/fdt/energy* is used to perform DPD simulations under +isoenergetic and isoenthalpic conditions. The fluctuation-dissipation +theorem defines :math:`\gamma` to be set equal to :math:`sigma^2/(2 +\theta)`, where :math:theta` is the average internal temperature for the +pair. The particle internal temperature is related to the particle +internal energy through a mesoparticle equation of state (see :doc:`fix +eos `). The differential internal conductive and mechanical +energies are computed within style *dpd/fdt/energy* as: + +.. math:: + + du_{i}^{cond} = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\ + du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - + \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - + \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} -.. image:: Eqs/pair_dpd_energy.jpg - :align: center where -.. image:: Eqs/pair_dpd_energy_terms.jpg - :align: center +.. math:: -Zeta\_ij\^q is a second Gaussian random number with zero mean and unit + \alpha_{ij}^{2} = & 2k_{B}\kappa_{ij} \\ + \sigma^{2}_{ij} = & 2\gamma_{ij}k_{B}\Theta_{ij} \\ + \Theta_{ij}^{-1} = & \frac{1}{2}(\frac{1}{\theta_{i}}+\frac{1}{\theta_{j}}) + + +:math:`\zeta_ij^q` is a second Gaussian random number with zero mean and unit variance that is used to compute the internal conductive energy. The -fluctuation-dissipation theorem defines alpha\*alpha to be set -equal to 2\*kB\*kappa, where kappa is the mesoparticle thermal +fluctuation-dissipation theorem defines :math:`alpha^2` to be set +equal to :math:2k_B\kappa`, where :math:`\kappa` is the mesoparticle thermal conductivity parameter. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the data file or restart files @@ -114,8 +132,8 @@ read by the :doc:`read_data ` or :doc:`read_restart ` commands: * A (force units) -* sigma (force\*time\^(1/2) units) -* kappa (energy\*temperature/time units) +* :math:`\sigma` (force\*time\^(1/2) units) +* :math:`\kappa` (energy\*temperature/time units) * cutoff (distance units) The last coefficient is optional. If not specified, the global DPD diff --git a/doc/src/pair_drip.rst b/doc/src/pair_drip.rst index ca04efcece..efff4ce25b 100644 --- a/doc/src/pair_drip.rst +++ b/doc/src/pair_drip.rst @@ -40,8 +40,11 @@ in :ref:`(Wen) `, which is based on the :ref:`(Kolmogorov) `. -.. image:: Eqs/e3b.jpg - :align: center +.. math:: + + E =& E_2 \sum_{i,j}e^{-k_2 r_{ij}} + E_A \sum_{\substack{i,j,k,\ell \\ + \in \textrm{type A}}} f(r_{ij})f(r_{k\ell}) + E_B \sum_{\substack{i,j,k,\ell \\ + \in \textrm{type B}}} f(r_{ij})f(r_{k\ell}) + E_C \sum_{\substack{i,j,k,\ell \\ + \in \textrm{type C}}} f(r_{ij})f(r_{k\ell}) \\ + f(r) =& e^{-k_3 r}s(r) \\ + s(r) =& \begin{cases} + 1 & rR_f\\ + \end{cases} + This potential was developed as a water model that includes the three-body cooperativity of hydrogen bonding explicitly. To use it in this way, it must be applied in conjunction with a conventional two-body water model, through *pair\_style hybrid/overlay*. @@ -103,7 +114,7 @@ If the neigh setting is too large, the pair style will use more memory than nece This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 4. The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term. -See the examples/USER/e3b directory for a complete example script. +See the examples/USER/misc/e3b directory for a complete example script. ---------- diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index d3356007cd..575980eb39 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -102,8 +102,11 @@ Style *eam* computes pairwise interactions for metals and metal alloys using embedded-atom method (EAM) potentials :ref:`(Daw) `. The total energy Ei of an atom I is given by -.. image:: Eqs/pair_eam.jpg - :align: center +.. math:: + + E_i = F_\alpha \left(\sum_{j \neq i}\ \rho_\beta (r_{ij})\right) + + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) + where F is the embedding energy which is a function of the atomic electron density rho, phi is a pair potential interaction, and alpha @@ -371,8 +374,12 @@ alloys using a generalized form of EAM potentials due to Finnis and Sinclair :ref:`(Finnis) `. The total energy Ei of an atom I is given by -.. image:: Eqs/pair_eam_fs.jpg - :align: center +.. math:: + + E_i = F_\alpha \left(\sum_{j \neq i}\ + \rho_{\alpha\beta} (r_{ij})\right) + + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) + This has the same form as the EAM formula above, except that rho is now a functional specific to the atomic types of both atoms I and J, diff --git a/doc/src/pair_edip.rst b/doc/src/pair_edip.rst index 6cc388b3cc..7b7f5742ec 100644 --- a/doc/src/pair_edip.rst +++ b/doc/src/pair_edip.rst @@ -37,15 +37,27 @@ potentials, while *edip/multi* supports multi-element EDIP runs. In EDIP, the energy E of a system of atoms is -.. image:: Eqs/pair_edip.jpg - :align: center +.. math:: -where phi2 is a two-body term and phi3 is a three-body term. The -summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = a. -Both terms depend on the local environment of atom I through its -effective coordination number defined by Z, which is unity for a -cutoff distance < c and gently goes to 0 at distance = a. + E = & \sum_{j \ne i} \phi_{2}(R_{ij}, Z_{i}) + \sum_{j \ne i} \sum_{k \ne i,k > j} \phi_{3}(R_{ij}, R_{ik}, Z_{i}) \\ + \phi_{2}(r, Z) = & A\left[\left(\frac{B}{r}\right)^{\rho} - e^{-\beta Z^2}\right]exp{\left(\frac{\sigma}{r-a}\right)} \\ + \phi_{3}(R_{ij}, R_{ik}, Z_i) = & exp{\left(\frac{\gamma}{R_{ij}-a}\right)}exp{\left(\frac{\gamma}{R_{ik}-a}\right)}h(cos\theta_{ijk},Z_i) \\ + Z_i = & \sum_{m \ne i} f(R_{im}) \qquad + f(r) = \begin{cases} + 1 & \quad ra + \end{cases} \\ + h(l,Z) = & \lambda [(1-e^{-Q(Z)(l+\tau(Z))^2}) + \eta Q(Z)(l+\tau(Z))^2 ] \\ + Q(Z) = & Q_0 e^{-\mu Z} \qquad \tau(Z) = u_1 + u_2 (u_3 e^{-u_4 Z} - e^{-2u_4 Z}) + + +where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a +three-body term. The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance = a. Both terms depend on the +local environment of atom I through its effective coordination number +defined by Z, which is unity for a cutoff distance < c and gently goes +to 0 at distance = a. Only a single pair\_coeff command is used with the *edip* style which specifies a EDIP potential file with parameters for all diff --git a/doc/src/pair_eff.rst b/doc/src/pair_eff.rst index fc4c5f0964..baf8e9bf6e 100644 --- a/doc/src/pair_eff.rst +++ b/doc/src/pair_eff.rst @@ -98,25 +98,19 @@ and the quantum-derived Pauli (E\_PR) and Kinetic energy interactions potentials between electrons (E\_KE) for a total energy expression given as, -.. image:: Eqs/eff_energy_expression.jpg - :align: center +.. math:: + +U\left(R,r,s\right) = E_{NN} \left( R \right) + E_{Ne} \left( {R,r,s} \right) + E_{ee} \left( {r,s} \right) + E_{KE} \left( {r,s} \right) + E_{PR} \left( { \uparrow \downarrow ,S} \right) The individual terms are defined as follows: -.. image:: Eqs/eff_KE.jpg - :align: center +.. math:: -.. image:: Eqs/eff_NN.jpg - :align: center - -.. image:: Eqs/eff_Ne.jpg - :align: center - -.. image:: Eqs/eff_ee.jpg - :align: center - -.. image:: Eqs/eff_Pauli.jpg - :align: center + E_{KE} = & \frac{\hbar^2 }{{m_{e} }}\sum\limits_i {\frac{3}{{2s_i^2 }}} \\ + E_{NN} = & \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i < j} {\frac{{Z_i Z_j }}{{R_{ij} }}} \\ + E_{Ne} = & - \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i,j} {\frac{{Z_i }}{{R_{ij} }}Erf\left( {\frac{{\sqrt 2 R_{ij} }}{{s_j }}} \right)} \\ + E_{ee} = & \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i < j} {\frac{1}{{r_{ij} }}Erf\left( {\frac{{\sqrt 2 r_{ij} }}{{\sqrt {s_i^2 + s_j^2 } }}} \right)} \\ + E_{Pauli} = & \sum\limits_{\sigma _i = \sigma _j } {E\left( { \uparrow \uparrow } \right)_{ij}} + \sum\limits_{\sigma _i \ne \sigma _j } {E\left( { \uparrow \downarrow } \right)_{ij}} \\ where, s\_i correspond to the electron sizes, the sigmas i's to the fixed spins of the electrons, Z\_i to the charges on the nuclei, R\_ij @@ -229,11 +223,9 @@ representations, after the "ecp" keyword. Si. The ECP captures the orbital overlap between the core and valence electrons (i.e. Pauli repulsion) with one of the functional forms: -.. image:: Eqs/eff_ECP1.jpg - :align: center - -.. image:: Eqs/eff_ECP2.jpg - :align: center +.. math:: + E_{Pauli(ECP_s)} = & p_1\exp\left(-\frac{p_2r^2}{p_3+s^2} \right) \\ + E_{Pauli(ECP_p)} = & p_1\left( \frac{2}{p_2/s+s/p_2} \right)\left( r-p_3s\right)^2\exp \left[ -\frac{p_4\left( r-p_3s \right)^2}{p_5+s^2} \right] Where the 1st form correspond to core interactions with s-type valence electrons and the 2nd to core interactions with p-type valence diff --git a/doc/src/pair_eim.rst b/doc/src/pair_eim.rst index 133a81c0dc..7c1b4eca85 100644 --- a/doc/src/pair_eim.rst +++ b/doc/src/pair_eim.rst @@ -34,30 +34,42 @@ Style *eim* computes pairwise interactions for ionic compounds using embedded-ion method (EIM) potentials :ref:`(Zhou) `. The energy of the system E is given by -.. image:: Eqs/pair_eim1.jpg - :align: center +.. math:: + + E = \frac{1}{2} \sum_{i=1}^{N} \sum_{j=i_1}^{i_N} \phi_{ij} \left(r_{ij}\right) + \sum_{i=1}^{N}E_i\left(q_i,\sigma_i\right) The first term is a double pairwise sum over the J neighbors of all I -atoms, where phi\_ij is a pair potential. The second term sums over +atoms, where :math:`\phi_{ij}` is a pair potential. The second term sums over the embedding energy E\_i of atom I, which is a function of its charge -q\_i and the electrical potential sigma\_i at its location. E\_i, q\_i, -and sigma\_i are calculated as +q\_i and the electrical potential :math:`\sigma_i` at its location. E\_i, q\_i, +and :math:`sigma_i` are calculated as -.. image:: Eqs/pair_eim2.jpg - :align: center +.. math:: -where eta\_ji is a pairwise function describing electron flow from atom -I to atom J, and psi\_ij is another pairwise function. The multi-body + q_i = & \sum_{j=i_1}^{i_N} \eta_{ji}\left(r_{ij}\right) \\ + \sigma_i = & \sum_{j=i_1}^{i_N} q_j \cdot \psi_{ij} \left(r_{ij}\right) \\ + E_i\left(q_i,\sigma_i\right) = & \frac{1}{2} \cdot q_i \cdot \sigma_i + +where :math:`\eta_{ji} is a pairwise function describing electron flow from atom +I to atom J, and :math:`\psi_{ij}` is another pairwise function. The multi-body nature of the EIM potential is a result of the embedding energy term. A complete list of all the pair functions used in EIM is summarized below -.. image:: Eqs/pair_eim3.jpg - :align: center +.. math:: -Here E\_b, r\_e, r\_(c,phi), alpha, beta, A\_(psi), zeta, r\_(s,psi), -r\_(c,psi), A\_(eta), r\_(s,eta), r\_(c,eta), chi, and pair function type -p are parameters, with subscripts ij indicating the two species of + \phi_{ij}\left(r\right) = & \left\{ \begin{array}{lr} + \left[\frac{E_{b,ij}\beta_{ij}}{\beta_{ij}-\alpha_{ij}}\exp\left(-\alpha_{ij} \frac{r-r_{e,ij}}{r_{e,ij}}\right)-\frac{E_{b,ij}\alpha_{ij}}{\beta_{ij}-\alpha_{ij}}\exp\left(-\beta_{ij} \frac{r-r_{e,ij}}{r_{e,ij}}\right)\right]f_c\left(r,r_{e,ij},r_{c,\phi,ij}\right),& p_{ij}=1 \\ + \left[\frac{E_{b,ij}\beta_{ij}}{\beta_{ij}-\alpha_{ij}} \left(\frac{r_{e,ij}}{r}\right)^{\alpha_{ij}} -\frac{E_{b,ij}\alpha_{ij}}{\beta_{ij}-\alpha_{ij}} \left(\frac{r_{e,ij}}{r}\right)^{\beta_{ij}}\right]f_c\left(r,r_{e,ij},r_{c,\phi,ij}\right),& p_{ij}=2 + \end{array} + \right.\\ + \eta_{ji} = & A_{\eta,ij}\left(\chi_j-\chi_i\right)f_c\left(r,r_{s,\eta,ij},r_{c,\eta,ij}\right) \\ + \psi_{ij}\left(r\right) = & A_{\psi,ij}\exp\left(-\zeta_{ij}r\right)f_c\left(r,r_{s,\psi,ij},r_{c,\psi,ij}\right) \\ + f_{c}\left(r,r_p,r_c\right) = & 0.510204 \mathrm{erfc}\left[\frac{1.64498\left(2r-r_p-r_c\right)}{r_c-r_p}\right] - 0.010204 + +Here :math:`E_b, r_e, r_(c,\phi), \alpha, \beta, A_(\psi), \zeta, r_(s,\psi), +r_(c,\psi), A_(\eta), r_(s,\eta), r_(c,\eta), \chi,` and pair function type +*p* are parameters, with subscripts *ij* indicating the two species of atoms in the atomic pair. .. note:: diff --git a/doc/src/pair_exp6_rx.rst b/doc/src/pair_exp6_rx.rst index c44c87ae17..d5ec1e5dc1 100644 --- a/doc/src/pair_exp6_rx.rst +++ b/doc/src/pair_exp6_rx.rst @@ -43,17 +43,20 @@ one CG particle can interact with a species in a neighboring CG particle through a site-site interaction potential model. The *exp6/rx* style computes an exponential-6 potential given by -.. image:: Eqs/pair_exp6_rx.jpg - :align: center +.. math:: -where the *epsilon* parameter determines the depth of the potential -minimum located at *Rm*\ , and *alpha* determines the softness of the repulsion. + U_{ij}(r) = \frac{\epsilon}{\alpha-6}\{6\exp[\alpha(1-\frac{r_{ij}}{R_{m}})]-\alpha(\frac{R_{m}}{r_{ij}})^6\} + + +where the :math:`\epsilon` parameter determines the depth of the +potential minimum located at :math:`R_m`, and :math:`\alpha` determines +the softness of the repulsion. The coefficients must be defined for each species in a given particle type via the :doc:`pair_coeff ` command as in the examples above, where the first argument is the filename that includes the exponential-6 parameters for each species. The file includes the -species tag followed by the *alpha*\ , *epsilon* and *Rm* +species tag followed by the :math:`\alpha, \epsilon` and :math:`R_m` parameters. The format of the file is described below. The second and third arguments specify the site-site interaction @@ -74,22 +77,22 @@ to scale the EXP-6 parameters as reactions occur. Currently, there are three scaling options: *exponent*\ , *polynomial* and *none*\ . Exponent scaling requires two additional arguments for scaling -the *Rm* and *epsilon* parameters, respectively. The scaling factor +the :math:`R_m` and :math:`\epsilon` parameters, respectively. The scaling factor is computed by phi\^exponent, where phi is the number of molecules represented by the coarse-grain particle and exponent is specified -as a pair coefficient argument for *Rm* and *epsilon*\ , respectively. -The *Rm* and *epsilon* parameters are multiplied by the scaling +as a pair coefficient argument for :math:`R_m` and :math:`\epsilon`, respectively. +The :math:`R_m` and :math:`\epsilon` parameters are multiplied by the scaling factor to give the scaled interaction parameters for the CG particle. Polynomial scaling requires a filename to be specified as a pair coeff argument. The file contains the coefficients to a fifth order -polynomial for the *alpha*\ , *epsilon* and *Rm* parameters that depend +polynomial for the :math:`\alpha`, :math:`\epsilon` and :math:`R_m` parameters that depend upon phi (the number of molecules represented by the CG particle). The format of a polynomial file is provided below. The *none* option to the scaling does not have any additional pair coeff arguments. This is equivalent to specifying the *exponent* option with -*Rm* and *epsilon* exponents of 0.0 and 0.0, respectively. +:math:`R_m` and :math:`\epsilon` exponents of 0.0 and 0.0, respectively. The final argument specifies the interaction cutoff (optional). @@ -133,23 +136,30 @@ between sections. Following a blank line, the next N lines list the species and their corresponding parameters. The first argument is the species tag, the -second argument is the exp6 tag, the 3rd argument is the *alpha* -parameter (energy units), the 4th argument is the *epsilon* parameter -(energy-distance\^6 units), and the 5th argument is the *Rm* parameter +second argument is the exp6 tag, the 3rd argument is the :math:`\alpha` +parameter (energy units), the 4th argument is the :math:`\epsilon` parameter +(energy-distance\^6 units), and the 5th argument is the :math:`R_m` parameter (distance units). If a species tag of "1fluid" is listed as a pair coefficient, a one-fluid approximation is specified where a concentration-dependent combination of the parameters is computed through the following equations: -.. image:: Eqs/pair_exp6_rx_oneFluid.jpg - :align: center +.. math:: + + R_{m}^{3} = & \sum_{a}\sum_{b} x_{a}x_{b}R_{m,ab}^{3} \\ + \epsilon = & \frac{1}{R_{m}^{3}}\sum_{a}\sum_{b} x_{a}x_{b}\epsilon_{ab}R_{m,ab}^{3} \\ + \alpha = & \frac{1}{\epsilon R_{m}^{3}}\sum_{a}\sum_{b} x_{a}x_{b}\alpha_{ab}\epsilon_{ab}R_{m,ab}^{3} where -.. image:: Eqs/pair_exp6_rx_oneFluid2.jpg - :align: center +.. math:: -and xa and xb are the mole fractions of a and b, respectively, which + \epsilon_{ab} = & \sqrt{\epsilon_{a}\epsilon_{b}} \\ + R_{m,ab} = & \frac{R_{m,a}+R_{m,b}}{2} \\ + \alpha_{ab} = & \sqrt{\alpha_{a}\alpha_{b}} + + +and :math:`x_a` and :math:`x_b` are the mole fractions of a and b, respectively, which comprise the gas mixture. diff --git a/examples/USER/e3b/README b/examples/USER/misc/e3b/README similarity index 100% rename from examples/USER/e3b/README rename to examples/USER/misc/e3b/README diff --git a/examples/USER/e3b/e3b_box.data b/examples/USER/misc/e3b/e3b_box.data similarity index 100% rename from examples/USER/e3b/e3b_box.data rename to examples/USER/misc/e3b/e3b_box.data diff --git a/examples/USER/e3b/in.e3b-tip4p2005 b/examples/USER/misc/e3b/in.e3b-tip4p2005 similarity index 100% rename from examples/USER/e3b/in.e3b-tip4p2005 rename to examples/USER/misc/e3b/in.e3b-tip4p2005 diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 b/examples/USER/misc/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 similarity index 100% rename from examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 rename to examples/USER/misc/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 b/examples/USER/misc/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 similarity index 100% rename from examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 rename to examples/USER/misc/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 From 3aa6f394256375e25de39f52f9c6393617d8f280 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 16:19:24 -0500 Subject: [PATCH 122/187] convert pair styles colloid to dipole --- doc/src/Eqs/pair_colloid_cc.jpg | Bin 43501 -> 0 bytes doc/src/Eqs/pair_colloid_cc.tex | 31 ----- doc/src/Eqs/pair_colloid_cs.jpg | Bin 11599 -> 0 bytes doc/src/Eqs/pair_colloid_cs.tex | 12 -- doc/src/Eqs/pair_colloid_ss.jpg | Bin 5573 -> 0 bytes doc/src/Eqs/pair_colloid_ss.tex | 12 -- doc/src/Eqs/pair_cosine_squared.jpg | Bin 8949 -> 0 bytes doc/src/Eqs/pair_cosine_squared.tex | 16 --- doc/src/Eqs/pair_cosine_squared_wca.jpg | Bin 6780 -> 0 bytes doc/src/Eqs/pair_cosine_squared_wca.tex | 11 -- doc/src/Eqs/pair_coul_diel.jpg | Bin 10587 -> 0 bytes doc/src/Eqs/pair_coul_diel.tex | 9 -- doc/src/Eqs/pair_coul_dsf.jpg | Bin 12261 -> 0 bytes doc/src/Eqs/pair_coul_dsf.tex | 10 -- doc/src/Eqs/pair_coul_wolf.jpg | Bin 8758 -> 0 bytes doc/src/Eqs/pair_coul_wolf.tex | 11 -- doc/src/Eqs/pair_coulomb.jpg | Bin 2505 -> 0 bytes doc/src/Eqs/pair_coulomb.tex | 9 -- doc/src/Eqs/pair_cs.jpg | Bin 3500 -> 0 bytes doc/src/Eqs/pair_cs.tex | 9 -- doc/src/Eqs/pair_debye.jpg | Bin 3641 -> 0 bytes doc/src/Eqs/pair_debye.tex | 8 -- doc/src/pair_buck_long.rst | 9 +- doc/src/pair_colloid.rst | 80 ++++++++----- doc/src/pair_comb.rst | 34 +++--- doc/src/pair_cosine_squared.rst | 29 +++-- doc/src/pair_coul.rst | 41 ++++--- doc/src/pair_coul_diel.rst | 19 ++-- doc/src/pair_coul_shield.rst | 21 ++-- doc/src/pair_cs.rst | 12 +- doc/src/pair_dipole.rst | 145 +++++++++++++++++++----- 31 files changed, 270 insertions(+), 258 deletions(-) delete mode 100644 doc/src/Eqs/pair_colloid_cc.jpg delete mode 100644 doc/src/Eqs/pair_colloid_cc.tex delete mode 100644 doc/src/Eqs/pair_colloid_cs.jpg delete mode 100644 doc/src/Eqs/pair_colloid_cs.tex delete mode 100644 doc/src/Eqs/pair_colloid_ss.jpg delete mode 100644 doc/src/Eqs/pair_colloid_ss.tex delete mode 100644 doc/src/Eqs/pair_cosine_squared.jpg delete mode 100644 doc/src/Eqs/pair_cosine_squared.tex delete mode 100644 doc/src/Eqs/pair_cosine_squared_wca.jpg delete mode 100644 doc/src/Eqs/pair_cosine_squared_wca.tex delete mode 100644 doc/src/Eqs/pair_coul_diel.jpg delete mode 100644 doc/src/Eqs/pair_coul_diel.tex delete mode 100644 doc/src/Eqs/pair_coul_dsf.jpg delete mode 100644 doc/src/Eqs/pair_coul_dsf.tex delete mode 100644 doc/src/Eqs/pair_coul_wolf.jpg delete mode 100644 doc/src/Eqs/pair_coul_wolf.tex delete mode 100644 doc/src/Eqs/pair_coulomb.jpg delete mode 100644 doc/src/Eqs/pair_coulomb.tex delete mode 100644 doc/src/Eqs/pair_cs.jpg delete mode 100644 doc/src/Eqs/pair_cs.tex delete mode 100644 doc/src/Eqs/pair_debye.jpg delete mode 100644 doc/src/Eqs/pair_debye.tex diff --git a/doc/src/Eqs/pair_colloid_cc.jpg b/doc/src/Eqs/pair_colloid_cc.jpg deleted file mode 100644 index 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\frac{r^2-7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} - {\left(r-a_1-a_2\right)^7} \nonumber \\ - &&\qquad +\frac{r^2+7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} - {\left(r+a_1+a_2\right)^7} \nonumber \\ - &&\qquad -\frac{r^2+7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} - {\left(r+a_1-a_2\right)^7} \nonumber \\ - &&\qquad \left. -\frac{r^2-7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} - {\left(r-a_1+a_2\right)^7} - \right] \nonumber \\ -\nonumber \\ -U &=& U_A + U_R, \qquad r < r_c \nonumber -\end{eqnarray} - -\end{document} - diff --git a/doc/src/Eqs/pair_colloid_cs.jpg b/doc/src/Eqs/pair_colloid_cs.jpg deleted file mode 100644 index 8f5948fa54802fdd4cad392f011f26cd0126ea31..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11599 zcmeHtXH=6-*KX*&g`)J92nkJ)qJZ?4APAue0eKKmT7b|yiWCuPAprqFS}0;@LI_<& znt&oo4NZDSQ0d6wdC&X4>-*06an7I9);e>qHEZrQ_nJNTo;`c->zX+qKc54z!wp~t 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100644 index f0b893d887..0000000000 --- a/doc/src/Eqs/pair_coul_diel.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} -\pagestyle{empty} -\begin{document} - -\begin{eqnarray*} - E & = & \frac{Cq_iq_j}{\epsilon r} \left( \frac{\epsilon}{\epsilon_D(r)}-1\right) \qquad r < r_c \\ - \epsilon_D(r) & = & \frac{5.2+\epsilon}{2} + \frac{\epsilon-5.2}{2}\tanh\left(\frac{r-r_{me}}{\sigma_e}\right) -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_coul_dsf.jpg b/doc/src/Eqs/pair_coul_dsf.jpg deleted file mode 100644 index a891b3ad155a55d02824d33d8cb43c729ae4c794..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12261 zcmd72bzD^6_b)t@l+;j43>`x$D2+g$5Yp*z0Q&&p>T8O%qI)H$H0HAq& z0#z$3t)K`a;oL;c@(5lS4VJkfJ*woWyFGAmDi zr-8Yk{5;E;!v!PF`2B=-Hat|_H34}iQE?{gkS1hy^6;@rB*7!GxT`<^z7&mz#Onwq}i8yU z3^CMwoHScKRc(>;%q)dZnws@yaSD>d;;cS-%1ucXsYt+!1n{@r-9|2=P2%x$bMD8-P>E3fCcQvdqg;?rCUV%Akl^GZc 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\right)(r-r_c) \right] \qquad r < r_c -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_coul_wolf.jpg b/doc/src/Eqs/pair_coul_wolf.jpg deleted file mode 100644 index fd64cb6c03e49252b176336073475cb073dc77da..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8758 zcmdUUhf@>G*KUxeQiB3Q=vAdjFQH18rYOC4F!V_1MNpa$q$9nG3IRgz(nF9YAiXE_ zA~kflyzl*f_kRDtoqO-IGrKdpJF|11IeT``b8aSY76FtmRMb@fczAdKwc7@`nE@yQ z2=NIB2=EDSJ3>N2B4X0J#J8XzA-P8iq@bb#QUHMuXc%Z8Jfx=v0w1wHqGx1eW@dgs z%f`XR#KFMC%yiQRAh`>G+_A>P0|IWk01N;;z#aU5&iG#-B*G^k#=Cpxc2$ECfJbl# z5C0B6A<-Q|LLlJZ-2{X{B4R4m2Z9gT6lh-=B#+#srePPddhWp?touICIzI9Dn24x^ zvYr<#G%O)0B_CN?-ElJwxcko`a)1jy;Qt*^TYQr~iQO|*E=>s<2(PSxTKzUCJuBoT zHW^hIUWly^kuBtT&h{_L54B$rgIxJ3!oB*#%`YCmES(5HPiQFf<@e4W7me}H++oIV z;|PK7ZFkSEKAP*bEL-BO?W&NiLC`XxQX;D3U|K0haB+Fzc#C z*%BML;@4(kh;AJkKgbK2@9_Iy)~P|XWA`f0>hrohGCy8|D{+DX=;yfjhZPZi2@N@F ziqkd}yHoB`u1)HheGVLMPYZhXk==Y~w$op5UzwU85wH_VnFaRu5aRa-E%W{)nwxBF 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z_p4IUF>n1JfPiz;%YRrfquV;?D>8k8&Z2nEm)Q~OqJoV_xQ9M<6d0%R%p@mi lZ`;ZB`. + U_A = & - \frac{A_{cc}}{6} \left[ + \frac{2 a_1 a_2}{r^2-\left(a_1+a_2\right)^2} + + \frac{2 a_1 a_2}{r^2 - \left(a_1 - a_2\right)^2} + + \mathrm{ln} + \left( + \frac{r^2-\left(a_1+a_2\right)^2}{r^2-\left(a_1-a_2\right)^2} + \right) + \right] \\ + & \\ + U_R = & \frac{A_{cc}}{37800} \frac{\sigma^6}{r} + \left[ \frac{}{} \right. \\ + &\qquad \frac{r^2-7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} + {\left(r-a_1-a_2\right)^7} \\ + &\qquad +\frac{r^2+7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} + {\left(r+a_1+a_2\right)^7} \\ + &\qquad -\frac{r^2+7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} + {\left(r+a_1-a_2\right)^7} \\ + &\qquad \left. -\frac{r^2-7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} + {\left(r-a_1+a_2\right)^7} + \right] \\ + & \\ + U = & U_A + U_R, \qquad r < r_c + +where :math:`A_{cc}` is the Hamaker constant, a\_1 and a\_2 are the +radii of the two colloidal particles, and Rc is the cutoff. This +equation results from describing each colloidal particle as an +integrated collection of Lennard-Jones particles of size sigma and is +derived in :ref:`(Everaers) `. The colloid-solvent interaction energy is given by -.. image:: Eqs/pair_colloid_cs.jpg - :align: center +.. math:: -where A\_cs is the Hamaker constant, a is the radius of the colloidal + U = & \frac{2 ~ a^3 ~ \sigma^3 ~ A_{cs}}{9 \left( a^2 - r^2 \right)^3} + \left[ 1 - \frac{\left(5 ~ a^6+45~a^4~r^2+63~a^2~r^4+15~r^6\right) \sigma^6} + {15 \left(a-r\right)^6 \left( a+r \right)^6} \right], \quad r < r_c + +where :math:A_{cs}` is the Hamaker constant, a is the radius of the colloidal particle, and Rc is the cutoff. This formula is derived from the colloid-colloid interaction, letting one of the particle sizes go to zero. @@ -63,11 +88,14 @@ zero. The solvent-solvent interaction energy is given by the usual Lennard-Jones formula -.. image:: Eqs/pair_colloid_ss.jpg - :align: center +.. math:: -with A\_ss set appropriately, which results from letting both particle -sizes go to zero. + U = & \frac{A_{ss}}{36} \left[ \left( \frac{\sigma}{r} + \right)^{12} - \left( \frac{ \sigma}{r} \right)^6 \right], \quad + r < r_c + +with :math:`A_{ss}` set appropriately, which results from letting both +particle sizes go to zero. When used in combination with :doc:`pair_style yukawa/colloid `, the two terms become the so-called DLVO potential, which combines electrostatic repulsion and van der @@ -80,7 +108,7 @@ above, or in the data file or restart files read by the commands, or by mixing as described below: * A (energy units) -* sigma (distance units) +* :math:`\sigma` (distance units) * d1 (distance units) * d2 (distance units) * cutoff (distance units) @@ -88,19 +116,19 @@ commands, or by mixing as described below: A is the Hamaker energy prefactor and should typically be set as follows: -* A\_cc = colloid/colloid = 4 pi\^2 = 39.5 -* A\_cs = colloid/solvent = sqrt(A\_cc\*A\_ss) -* A\_ss = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4) +* :math:`A_{cc}` = colloid/colloid = :math:`4 \pi^2 = 39.5` +* :math:`A_{cs}` = colloid/solvent = :math:`\sqrt{A_{cc} A_{ss}}` +* :math:`A_{ss}` = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4) -Sigma is the size of the solvent particle or the constituent particles -integrated over in the colloidal particle and should typically be set -as follows: +:math:`\sigma` is the size of the solvent particle or the constituent +particles integrated over in the colloidal particle and should typically +be set as follows: -* Sigma\_cc = colloid/colloid = 1.0 -* Sigma\_cs = colloid/solvent = arithmetic mixing between colloid sigma and solvent sigma -* Sigma\_ss = solvent/solvent = 1.0 or whatever size the solvent particle is +* :math:`\sigma_{cc}` = colloid/colloid = 1.0 +* :math:`\sigma_{cs}` = colloid/solvent = arithmetic mixing between colloid :math:`\sigma` and solvent :math:`\sigma` +* :math:`\sigma_{ss}` = solvent/solvent = 1.0 or whatever size the solvent particle is -Thus typically Sigma\_cs = 1.0, unless the solvent particle's size != +Thus typically :math:`\sigma_{cs} = 1.0`, unless the solvent particle's size != 1.0. D1 and d2 are particle diameters, so that d1 = 2\*a1 and d2 = 2\*a2 in @@ -108,7 +136,7 @@ the formulas above. Both d1 and d2 must be values >= 0. If d1 > 0 and d2 > 0, then the pair interacts via the colloid-colloid formula above. If d1 = 0 and d2 = 0, then the pair interacts via the solvent-solvent formula. I.e. a d value of 0 is a Lennard-Jones -particle of size sigma. If either d1 = 0 or d2 = 0 and the other is +particle of size :math:`\sigma`. If either d1 = 0 or d2 = 0 and the other is larger, then the pair interacts via the colloid-solvent formula. Note that the diameter of a particular particle type may appear in diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index 7cbb1b4029..6035157a1e 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -45,19 +45,20 @@ third-generation COMB potential. These COMB potentials are described in :ref:`(COMB) ` and :ref:`(COMB3) `. Briefly, the total energy *ET* of a system of atoms is given by -.. image:: Eqs/pair_comb1.jpg - :align: center +.. math:: -where *Eiself* is the self-energy of atom *i* -(including atomic ionization energies and electron affinities), -*Eijshort* is the bond-order potential between -atoms *i* and *j*\ , -*EijCoul* is the Coulomb interactions, -*Epolar* is the polarization term for organic systems -(style *comb3* only), -*EvdW* is the van der Waals energy (style *comb3* only), -*Ebarr* is a charge barrier function, and -*Ecorr* are angular correction terms. + E_T = & \sum_i [ E_i^{self} (q_i) + \sum_{j>i} [E_{ij}^{short} (r_{ij}, q_i, q_j) + E_{ij}^{Coul} (r_{ij}, q_i, q_j)] + \\ + & E^{polar} (q_i, r_{ij}) + E^{vdW} (r_{ij}) + E^{barr} (q_i) + E^{corr} (r_{ij}, \theta_{jik})] + + +where :math:`E_i^{self}` is the self-energy of atom *i* (including +atomic ionization energies and electron affinities), +:math:`E_{ij}^{short}` is the bond-order potential between atoms *i* and +*j*\ , :math:`E_{ij}^{Coul}` is the Coulomb interactions, +:math:`E^{polar}` is the polarization term for organic systems (style +*comb3* only), :math:`E^{vdW}` is the van der Waals energy (style +*comb3* only), :math:`E^{barr}` is a charge barrier function, and +:math:`E^{corr}` are angular correction terms. The COMB potentials (styles *comb* and *comb3*\ ) are variable charge potentials. The equilibrium charge on each atom is calculated by the @@ -75,8 +76,8 @@ needed elements. These are mapped to LAMMPS atom types by specifying N additional arguments after the potential file in the pair\_coeff command, where N is the number of LAMMPS atom types. -For example, if your LAMMPS simulation of a Si/SiO2/ -HfO2 interface has 4 atom types, and you want the 1st and +For example, if your LAMMPS simulation of a Si/SiO2/ +HfO2 interface has 4 atom types, and you want the 1st and last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would use the following pair\_coeff command: @@ -101,10 +102,11 @@ Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals. For style *comb3*\ , the potential file *ffield.comb3* contains all currently-available 3rd generation COMB parameterizations: O, Cu, N, C, H, Ti, Zn and Zr. The status of the optimization of the compounds, for -example Cu2O, TiN and hydrocarbons, are given in the +example Cu2O, TiN and hydrocarbons, are given in the following table: -.. image:: Eqs/pair_comb2.jpg +.. math:: + :align: center For style *comb3*\ , in addition to ffield.comb3, a special parameter diff --git a/doc/src/pair_cosine_squared.rst b/doc/src/pair_cosine_squared.rst index e2d79f03d6..f69c053af2 100644 --- a/doc/src/pair_cosine_squared.rst +++ b/doc/src/pair_cosine_squared.rst @@ -44,12 +44,19 @@ Description Style *cosine/squared* computes a potential of the form -.. image:: Eqs/pair_cosine_squared.jpg - :align: center +.. math:: -between two point particles, where (sigma, -epsilon) is the location of -the (rightmost) minimum of the potential, as explained in the syntax -section above. + E = + \begin{cases} + -\epsilon& \quad r < \sigma \\ + -\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ + 0& \quad r \geq r_c + \end{cases} + + +between two point particles, where (:math:`\sigma, -\epsilon`) is the +location of the (rightmost) minimum of the potential, as explained in +the syntax section above. This potential was first used in (Cooke)\_#CKD for a coarse-grained lipid membrane model. It is generally very useful as a non-specific @@ -63,11 +70,15 @@ If the *wca* option is used then a Weeks-Chandler-Andersen potential (Weeks)\_#WCA is added to the above specified cosine-squared potential, specifically the following: -.. image:: Eqs/pair_cosine_squared_wca.jpg - :align: center +.. math:: -In this case, and this case only, the *sigma* parameter can be equal to -*cutoff* (sigma = cutoff) which will result in ONLY the WCA potential + E = \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + 2\left(\frac{\sigma}{r}\right)^6 + 1\right] + , \quad r < \sigma + + +In this case, and this case only, the :math:`\sigma` parameter can be equal to +*cutoff* (:math:`\sigma =` cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 481ce1b38a..be586a6510 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -140,12 +140,14 @@ Description The *coul/cut* style computes the standard Coulombic interaction potential given by -.. image:: Eqs/pair_coulomb.jpg - :align: center +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + where C is an energy-conversion constant, Qi and Qj are the charges on -the 2 atoms, and epsilon is the dielectric constant which can be set -by the :doc:`dielectric ` command. The cutoff Rc truncates +the 2 atoms, and :math:`\epsilon` is the dielectric constant which can be set +by the :doc:`dielectric ` command. The cutoff :math:`r_c` truncates the interaction distance. @@ -155,10 +157,12 @@ the interaction distance. Style *coul/debye* adds an additional exp() damping factor to the Coulombic term, given by -.. image:: Eqs/pair_debye.jpg - :align: center +.. math:: -where kappa is the Debye length. This potential is another way to + E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c + + +where :math:`\kappa` is the Debye length. This potential is another way to mimic the screening effect of a polar solvent. @@ -168,10 +172,14 @@ mimic the screening effect of a polar solvent. Style *coul/dsf* computes Coulombic interactions via the damped shifted force model described in :ref:`Fennell `, given by: -.. image:: Eqs/pair_coul_dsf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter and erfc() is the + E = + q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + + +where :math:`\alpha` is the damping parameter and erfc() is the complementary error-function. The potential corrects issues in the Wolf model (described below) to provide consistent forces and energies (the Wolf potential is not differentiable at the cutoff) and smooth @@ -184,16 +192,21 @@ decay to zero. Style *coul/wolf* computes Coulombic interactions via the Wolf summation method, described in :ref:`Wolf `, given by: -.. image:: Eqs/pair_coul_wolf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter, and erc() and erfc() are + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + + +where :math:`\alpha` is the damping parameter, and erc() and erfc() are error-function and complementary error-function terms. This potential is essentially a short-range, spherically-truncated, charge-neutralized, shifted, pairwise *1/r* summation. With a manipulation of adding and subtracting a self term (for i = j) to the first and second term on the right-hand-side, respectively, and a -small enough *alpha* damping parameter, the second term shrinks and +small enough :math:`\alpha` damping parameter, the second term shrinks and the potential becomes a rapidly-converging real-space summation. With a long enough cutoff and small enough alpha parameter, the energy and forces calculated by the Wolf summation method approach those of the diff --git a/doc/src/pair_coul_diel.rst b/doc/src/pair_coul_diel.rst index 3c6090d3f7..361a33f568 100644 --- a/doc/src/pair_coul_diel.rst +++ b/doc/src/pair_coul_diel.rst @@ -38,16 +38,19 @@ interaction coul/long or coul/cut. The transition is modeled by a hyperbolic function which is incorporated in the Coulomb correction term for small ion separations as follows -.. image:: Eqs/pair_coul_diel.jpg - :align: center +.. math:: -where r\_me is the inflection point of epsilon\_D(r) and sigma\_e is a slope + E = & \frac{Cq_iq_j}{\epsilon r} \left( \frac{\epsilon}{\epsilon_D(r)}-1\right) \qquad r < r_c \\ + \epsilon_D(r) = & \frac{5.2+\epsilon}{2} + \frac{\epsilon-5.2}{2}\tanh\left(\frac{r-r_{me}}{\sigma_e}\right) + + +where :math:`r_{me}` is the inflection point of :math:`\epsilon_D(r)` and :math:`\sigma_e` is a slope defining length scale. C is the same Coulomb conversion factor as in the pair\_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb interaction between ions is corrected at small distances r. The lower limit of epsilon\_D(r->0)=5.2 due to dielectric saturation :ref:`(Stiles) ` while the Coulomb interaction reaches its bulk limit by setting -epsilon\_D(r->\infty)=epsilon, the bulk value of the solvent which is 78 +:math:`\epsilon_D(r \to \infty) = \epsilon`, the bulk value of the solvent which is 78 for water at 298K. Examples of the use of this type of Coulomb interaction include implicit @@ -63,11 +66,11 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* epsilon (no units) -* r\_me (distance units) -* sigma\_e (distance units) +* :math:`\epsilon` (no units) +* :math:`r_{me}` (distance units) +* :math:`\sigma_e` (distance units) -The global cutoff (r\_c) specified in the pair\_style command is used. +The global cutoff (:math:`r_c`) specified in the pair\_style command is used. ---------- diff --git a/doc/src/pair_coul_shield.rst b/doc/src/pair_coul_shield.rst index e0b010a1f8..5e0cb11933 100644 --- a/doc/src/pair_coul_shield.rst +++ b/doc/src/pair_coul_shield.rst @@ -39,22 +39,29 @@ the pair style :doc:`ilp/graphene/hbn ` molecule id and is recommended to use the "full" atom style, so that charge and molecule ID information is included. -.. image:: Eqs/pair_coul_shield.jpg - :align: center +.. math:: -Where Tap(r\_ij) is the taper function which provides a continuous cutoff -(up to third derivative) for inter-atomic separations larger than r\_c + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 + + +Where Tap(:math:`r_{ij}`) is the taper function which provides a continuous cutoff +(up to third derivative) for inter-atomic separations larger than :math:`r_c` :ref:`(Leven1) `, :ref:`(Leven2) ` and :ref:`(Maaravi) `. -Here *lambda* is the shielding parameter that +Here :math:`\lambda` is the shielding parameter that eliminates the short-range singularity of the classical mono-polar electrostatic interaction expression :ref:`(Maaravi) `. -The shielding parameter *lambda* (1/distance units) must be defined for +The shielding parameter :math:`\lambda` (1/distance units) must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -The global cutoff (r\_c) specified in the pair\_style command is used. +The global cutoff (:math:`r_c`) specified in the pair\_style command is used. ---------- diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst index c71d88a38c..20d94af432 100644 --- a/doc/src/pair_cs.rst +++ b/doc/src/pair_cs.rst @@ -138,12 +138,14 @@ is used to calculate the correction factor is extended by a minimal distance (r\_min = 1.0-6) when the interaction between a core/shell pair is treated, as follows -.. image:: Eqs/pair_cs.jpg - :align: center +.. math:: -where C is an energy-conversion constant, Qi and Qj are the charges on -the core and shell, epsilon is the dielectric constant and r\_min is the -minimal distance. + E = \frac{C q_i q_j}{\epsilon (r + r_{min})} \qquad r \rightarrow 0 + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the core and shell, epsilon is the dielectric +constant and :math:`r_{min}` is the minimal distance. For styles that are not used with a long-range solver, i.e. those with "/dsf" or "/wolf" in the name, the only correction is the addition of diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index 0550bc1604..3f1cbf664f 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -90,19 +90,45 @@ charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp) interactions are computed by these formulas for the energy (E), force (F), and torque (T) between particles I and J. -.. image:: Eqs/pair_dipole.jpg - :align: center +.. math:: -where qi and qj are the charges on the two particles, pi and pj are -the dipole moment vectors of the two particles, r is their separation -distance, and the vector r = Ri - Rj is the separation vector between -the two particles. Note that Eqq and Fqq are simply Coulombic energy -and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the -torques do not act symmetrically. These formulas are discussed in -:ref:`(Allen) ` and in :ref:`(Toukmaji) `. + E_{LJ} = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ + E_{qq} = & \frac{q_i q_j}{r} \\ + E_{qp} = & \frac{q}{r^3} (p \bullet \vec{r}) \\ + E_{pp} = & \frac{1}{r^3} (\vec{p_i} \bullet \vec{p_j}) - + \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r}) \\ + & \\ + F_{qq} = & \frac{q_i q_j}{r^3} \vec{r} \\ + F_{qp} = & -\frac{q}{r^3} \vec{p} + \frac{3q}{r^5} + (\vec{p} \bullet \vec{r}) \vec{r} \\ + F_{pp} = & \frac{3}{r^5} (\vec{p_i} \bullet \vec{p_j}) \vec{r} - + \frac{15}{r^7} (\vec{p_i} \bullet \vec{r}) + (\vec{p_j} \bullet \vec{r}) \vec{r} + + \frac{3}{r^5} \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + + (\vec{p_i} \bullet \vec{r}) \vec{p_j} \right] \\ + & \\ + T_{pq} = T_{ij} = & \frac{q_j}{r^3} (\vec{p_i} \times \vec{r}) \\ + T_{qp} = T_{ji} = & - \frac{q_i}{r^3} (\vec{p_j} \times \vec{r}) \\ + T_{pp} = T_{ij} = & -\frac{1}{r^3} (\vec{p_i} \times \vec{p_j}) + + \frac{3}{r^5} (\vec{p_j} \bullet \vec{r}) + (\vec{p_i} \times \vec{r}) \\ + T_{pp} = T_{ji} = & -\frac{1}{r^3} (\vec{p_j} \times \vec{p_i}) + + \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) + (\vec{p_j} \times \vec{r}) + + +where :math:`q_i` and :math:`q_j` are the charges on the two particles, +:math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole moment vectors of +the two particles, r is their separation distance, and the vector r = +Ri - Rj is the separation vector between the two particles. Note that +Eqq and Fqq are simply Coulombic energy and force, Fij = -Fji as +symmetric forces, and Tij != -Tji since the torques do not act +symmetrically. These formulas are discussed in :ref:`(Allen) ` +and in :ref:`(Toukmaji) `. Also note, that in the code, all of these terms (except Elj) have a -C/epsilon prefactor, the same as the Coulombic term in the LJ + +:math:`C/\epsilon` prefactor, the same as the Coulombic term in the LJ + Coulombic pair styles discussed :doc:`here `. C is an energy-conversion constant and epsilon is the dielectric constant which can be set by the :doc:`dielectric ` command. The @@ -121,26 +147,85 @@ charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp) potentials are computed by these formulas for the energy (E), force (F), and torque (T) between particles I and J: -.. image:: Eqs/pair_dipole_sf.jpg - :align: center +.. math:: -.. image:: Eqs/pair_dipole_sf2.jpg - :align: center + E_{LJ} = & 4\epsilon \left\{ \left[ \left( \frac{\sigma}{r} \right)^{\!12} - + \left( \frac{\sigma}{r} \right)^{\!6} \right] + + \left[ 6\left( \frac{\sigma}{r_c} \right)^{\!12} - + 3\left(\frac{\sigma}{r_c}\right)^{\!6}\right]\left(\frac{r}{r_c}\right)^{\!2} + - 7\left( \frac{\sigma}{r_c} \right)^{\!12} + + 4\left( \frac{\sigma}{r_c} \right)^{\!6}\right\} \\ + E_{qq} = & \frac{q_i q_j}{r}\left(1-\frac{r}{r_c}\right)^{\!2} \\ + E_{pq} = & E_{ji} = -\frac{q}{r^3} \left[ 1 - + 3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ + E_{qp} = & E_{ij} = \frac{q}{r^3} \left[ 1 - + 3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ + E_{pp} = & \left[1-4\left(\frac{r}{r_c}\right)^{\!3} + + 3\left(\frac{r}{r_c}\right)^{\!4}\right]\left[\frac{1}{r^3} + (\vec{p_i} \bullet \vec{p_j}) - \frac{3}{r^5} + (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r})\right] \\ + & \\ + + F_{LJ} = & \left\{\left[48\epsilon \left(\frac{\sigma}{r}\right)^{\!12} - + 24\epsilon \left(\frac{\sigma}{r}\right)^{\!6} \right]\frac{1}{r^2} - + \left[48\epsilon \left(\frac{\sigma}{r_c}\right)^{\!12} - 24\epsilon + \left(\frac{\sigma}{r_c}\right)^{\!6} \right]\frac{1}{r_c^2}\right\}\vec{r}\\ + F_{qq} = & \frac{q_i q_j}{r}\left(\frac{1}{r^2} - + \frac{1}{r_c^2}\right)\vec{r} \\ + F_{pq} = & F_{ij } = -\frac{3q}{r^5} \left[ 1 - + \left(\frac{r}{r_c}\right)^{\!2}\right](\vec{p}\bullet\vec{r})\vec{r} + + \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ + F_{qp} = & F_{ij} = \frac{3q}{r^5} \left[ 1 - + \left(\frac{r}{r_c}\right)^{\!2}\right] (\vec{p}\bullet\vec{r})\vec{r} - + \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ + F_{pp} = &\frac{3}{r^5}\Bigg\{\left[1-\left(\frac{r}{r_c}\right)^{\!4}\right] + \left[(\vec{p_i}\bullet\vec{p_j}) - \frac{3}{r^2} (\vec{p_i}\bullet\vec{r}) + (\vec{p_j} \bullet \vec{r})\right] \vec{r} + \\ + & \left[1 - + 4\left(\frac{r}{r_c}\right)^{\!3}+3\left(\frac{r}{r_c}\right)^{\!4}\right] + \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + (\vec{p_i} \bullet \vec{r}) + \vec{p_j} -\frac{2}{r^2} (\vec{p_i} \bullet \vec{r}) + (\vec{p_j} \bullet \vec{r})\vec{r}\right] \Bigg\} -where epsilon and sigma are the standard LJ parameters, r\_c is the -cutoff, qi and qj are the charges on the two particles, pi and pj are -the dipole moment vectors of the two particles, r is their separation -distance, and the vector r = Ri - Rj is the separation vector between -the two particles. Note that Eqq and Fqq are simply Coulombic energy -and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the -torques do not act symmetrically. The shifted-force formula for the -Lennard-Jones potential is reported in :ref:`(Stoddard) `. The -original (non-shifted) formulas for the electrostatic potentials, -forces and torques can be found in :ref:`(Price) `. The shifted-force -electrostatic potentials have been obtained by applying equation 5.13 -of :ref:`(Allen) `. The formulas for the corresponding forces and -torques have been obtained by applying the 'chain rule' as in appendix -C.3 of :ref:`(Allen) `. +.. math:: + + T_{pq} = T_{ij} = & \frac{q_j}{r^3} \left[ 1 - + 3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p_i}\times\vec{r}) \\ + T_{qp} = T_{ji} = & - \frac{q_i}{r^3} \left[ 1 - + 3\left(\frac{r}{r_c}\right)^{\!2} + + 2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p_j}\times\vec{r}) \\ + T_{pp} = T_{ij} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + + e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \times \vec{p_j}) + \\ + & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + + 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_j}\bullet\vec{r}) + (\vec{p_i} \times \vec{r}) \\ + T_{pp} = T_{ji} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + + 3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p_j} \times \vec{p_i}) + \\ + & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + + 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \bullet \vec{r}) + (\vec{p_j} \times \vec{r}) + + +where :math:`\epsilon` and :math:`\sigma` are the standard LJ +parameters, :math:`r_c` is the cutoff, :math:`q_i` and :math:`q_j` are +the charges on the two particles, :math:`\vec{p_i}` and +:math:`\vec{p_j}` are the dipole moment vectors of the two particles, r +is their separation distance, and the vector r = Ri - Rj is the +separation vector between the two particles. Note that Eqq and Fqq are +simply Coulombic energy and force, Fij = -Fji as symmetric forces, and +Tij != -Tji since the torques do not act symmetrically. The +shifted-force formula for the Lennard-Jones potential is reported in +:ref:`(Stoddard) `. The original (non-shifted) formulas for +the electrostatic potentials, forces and torques can be found in +:ref:`(Price) `. The shifted-force electrostatic potentials have +been obtained by applying equation 5.13 of :ref:`(Allen) `. The +formulas for the corresponding forces and torques have been obtained by +applying the 'chain rule' as in appendix C.3 of :ref:`(Allen) `. If one cutoff is specified in the pair\_style command, it is used for both the LJ and Coulombic (q,p) terms. If two cutoffs are specified, @@ -195,8 +280,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) From 351bca4ccb467c8824de8c23aa5ad6baec496d8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 16:43:40 -0500 Subject: [PATCH 123/187] convert pair style bop to class2 --- doc/src/Eqs/pair_bop.jpg | Bin 13202 -> 0 bytes doc/src/Eqs/pair_bop.tex | 9 ---- doc/src/Eqs/pair_born.jpg | Bin 5099 -> 0 bytes doc/src/Eqs/pair_born.tex | 10 ----- doc/src/Eqs/pair_buck.jpg | Bin 2861 -> 0 bytes doc/src/Eqs/pair_buck.tex | 9 ---- doc/src/Eqs/pair_buck6d.jpg | Bin 7074 -> 0 bytes doc/src/Eqs/pair_buck6d.tex | 10 ----- doc/src/Eqs/pair_charmm.jpg | Bin 25138 -> 0 bytes doc/src/Eqs/pair_charmm.tex | 22 --------- doc/src/Eqs/pair_class2.jpg | Bin 5093 -> 0 bytes doc/src/Eqs/pair_class2.tex | 11 ----- doc/src/pair_bop.rst | 69 +++++++++++++++-------------- doc/src/pair_born.rst | 16 ++++--- doc/src/pair_buck.rst | 18 ++++---- doc/src/pair_buck6d_coul_gauss.rst | 34 +++++++------- doc/src/pair_charmm.rst | 30 +++++++++---- doc/src/pair_class2.rst | 25 ++++++----- 18 files changed, 111 insertions(+), 152 deletions(-) delete mode 100644 doc/src/Eqs/pair_bop.jpg delete mode 100644 doc/src/Eqs/pair_bop.tex delete mode 100644 doc/src/Eqs/pair_born.jpg delete mode 100644 doc/src/Eqs/pair_born.tex delete mode 100644 doc/src/Eqs/pair_buck.jpg delete mode 100644 doc/src/Eqs/pair_buck.tex delete mode 100644 doc/src/Eqs/pair_buck6d.jpg delete mode 100644 doc/src/Eqs/pair_buck6d.tex delete mode 100644 doc/src/Eqs/pair_charmm.jpg delete mode 100644 doc/src/Eqs/pair_charmm.tex delete mode 100644 doc/src/Eqs/pair_class2.jpg delete mode 100644 doc/src/Eqs/pair_class2.tex diff --git a/doc/src/Eqs/pair_bop.jpg 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3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } -\end{eqnarray*} - -\end{document} - - diff --git a/doc/src/Eqs/pair_class2.jpg b/doc/src/Eqs/pair_class2.jpg deleted file mode 100644 index abec072e79a568dbb037ea17857ba0dd3f2ca01e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5093 zcmbVQcTm$?xBW#*P>B&xLJLUuUYa1CKtzyG#DbUJlp-J?gc3^VN>MsU6KMj17een+ z1rnv#&_M`AI)n}ZKJJ@&-+b@=_ue`)d(NJ7=Ir&yI%n2C=cDJpfa{uS8fpLt1On7A z25>$Br~oun)YQ~eG#7z}hK3eQPY1pL^y<~i^bAl&Mg}MY0~0d`jOhm3O$G)QZWcB; zoQsQ#3C6?6!^y|N$;Elz3|yrHtU!4n5Cd@D25eMUnr;#j(^>pi6WYt6J9q z5cMU{B`RvFtKiF*FLr={i-d-OmXRCGB+jG!^ab4wiJQ#QGH4ffOkjB>ua16D?1v#f zNflj-_=L~>u-kX<>$zqP%$|<}bpO;q0%x77|8E$cxu%denq8yZyrVj{Bje_4RtDyU9_W!~Een-zOxyFs1P&3KavSc!12$qC zoK*VVczAej*Dw0Bhn8yMYWaM>^}7D47bK`5+@AfK8wb|5B~H5amzGJ(Y`*P$()|Qh zI(XE#*C^9ECmjp7@aTxmrI)zAeH(RSU0V7>tf$810^>x9@^@ zc&^@&Wj-nc4QYV0(oW633wkMGZ{kY^7Ivf?i*+Q3YvR4w=_T6I2uo$x>80ybMwj^l 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zkdSt&gWlc;C;CskTm6Rj$w9cb))R!W>B2AmFeq228Xa|e9EDt$a61PKJv|*~7onhL zSq$f*Kw-7)scp`C6#i;J^xP{9{ZG_21Z~^9`tgW6~FPcr~Hin=lauh>Deto z-?T@t+JQ$(JcjRXos6+Vvy3$Vp-zfz^9&9D;N?t{?59C(;8Py@vehn1;8V|$Y@@oy zVI6R)H7dHmvCq+hmwNWT$4g4TVV!QXix?d;pk1lm)qPsf=>S7OAzEo zKmJ#q2t9?%VFh7r&q5Ne#D*1&1UCprX7>U4W@2hyuPv|6ra5Xrma~5>x%qExZ>huk zHUmHERf%ugCjHWj3rB9dZiTm+6Bo~cYxNb>|2EqHOfHlHqxkL=_a&Q8n;Tu?37r3g zu0^CHrS6a67i|^32x&(bYFrJIQ0B$RlQ5xqnItA76|9OWX4n9zH79 zYLl0LEl%ZauF;lm!A+w+0{!(8)D3inRG}>!1n>qF?7aUG!+aOX_9a@c)KIf@JolC0 z1B3+BdYxC*|6~P*WFeTg&G8bZJ315Y)OLro^@ns=%#@7L$zz+>%(I4Zu??FWR5b6J z+g*eoNDo_2l$)34$xU1BAR19|bJ#dvMeuU~py65HO^*YOSf~w&F_HS8PrU9T!m&cJ zAGBlY_IFd#X+ILHZ9Ypwts}*ki$?cB9ftRu#BWgv)43LY9?wTw70~ zen`); here we provide only a brief description. -The repulsive energy phi\_ij(r\_ij) and the bond integrals -beta\_(sigma,ij)(r\_ij) and beta\_(phi,ij)(r\_ij) are functions of the -interatomic distance r\_ij between atom i and j. Each of these -potentials has a smooth cutoff at a radius of r\_(cut,ij). These +The repulsive energy :math:`\phi_{ij}(r_{ij})` and the bond integrals +:math:`\beta_{\sigma,ij}(r_{ij})` and :math:`\beta_{\phi,ij}(r_{ij})` are functions of the +interatomic distance :math:`r_{ij}` between atom *i* and *j*\ . Each of these +potentials has a smooth cutoff at a radius of :math:`r_{cut,ij}. These smooth cutoffs ensure stable behavior at situations with high sampling near the cutoff such as melts and surfaces. The bond-orders can be viewed as environment-dependent local variables -that are ij bond specific. The maximum value of the sigma bond-order -(THETA\_sigma) is 1, while that of the pi bond-order (THETA\_pi) is 2, -attributing to a maximum value of the total bond-order -(THETA\_sigma+THETA\_pi) of 3. The sigma and pi bond-orders reflect the -ubiquitous single-, double-, and triple- bond behavior of -chemistry. Their analytical expressions can be derived from tight- -binding theory by recursively expanding an inter-site Green's function -as a continued fraction. To accurately represent the bonding with a -computationally efficient potential formulation suitable for MD -simulations, the derived BOP only takes (and retains) the first two -levels of the recursive representations for both the sigma and the pi -bond-orders. Bond-order terms can be understood in terms of molecular -orbital hopping paths based upon the Cyrot-Lackmann theorem -(:ref:`Pettifor\_1 `). The sigma bond-order with a half-full -valence shell is used to interpolate the bond-order expression that -incorporated explicit valance band filling. This pi bond-order -expression also contains also contains a three-member ring term that -allows implementation of an asymmetric density of states, which helps -to either stabilize or destabilize close-packed structures. The pi -bond-order includes hopping paths of length 4. This enables the -incorporation of dihedral angles effects. +that are ij bond specific. The maximum value of the :math:`\sigma` +bond-order (:math:`\Theta_{\sigma}` is 1, while that of the :math:`\pi` +bond-order (:math:`\Theta_{\pi}`) is 2, attributing to a maximum value +of the total bond-order (:math:`\Theta_{\sigma}+\Theta_{\pi}`) of 3. +The :math:`\sigma` and :math:`\pi` bond-orders reflect the ubiquitous +single-, double-, and triple- bond behavior of chemistry. Their +analytical expressions can be derived from tight- binding theory by +recursively expanding an inter-site Green's function as a continued +fraction. To accurately represent the bonding with a computationally +efficient potential formulation suitable for MD simulations, the derived +BOP only takes (and retains) the first two levels of the recursive +representations for both the :math:`\sigma` and the :math:`\pi` bond-orders. Bond-order +terms can be understood in terms of molecular orbital hopping paths +based upon the Cyrot-Lackmann theorem (:ref:`Pettifor\_1 `). +The :math:`\sigma` bond-order with a half-full valence shell is used to +interpolate the bond-order expression that incorporated explicit valance +band filling. This :math:`\pi` bond-order expression also contains also contains +a three-member ring term that allows implementation of an asymmetric +density of states, which helps to either stabilize or destabilize +close-packed structures. The :math:`\pi` bond-order includes hopping paths of +length 4. This enables the incorporation of dihedral angles effects. .. note:: diff --git a/doc/src/pair_born.rst b/doc/src/pair_born.rst index 1a7d3bae5e..c753f47b10 100644 --- a/doc/src/pair_born.rst +++ b/doc/src/pair_born.rst @@ -102,11 +102,15 @@ Description The *born* style computes the Born-Mayer-Huggins or Tosi/Fumi potential described in :ref:`(Fumi and Tosi) `, given by -.. image:: Eqs/pair_born.jpg - :align: center +.. math:: -where sigma is an interaction-dependent length parameter, rho is an -ionic-pair dependent length parameter, and Rc is the cutoff. + E = A \exp \left(\frac{\sigma - r}{\rho} \right) - + \frac{C}{r^6} + \frac{D}{r^8} \qquad r < r_c + + +where :math:`\sigma` is an interaction-dependent length parameter, +:math:`\rho` is an ionic-pair dependent length parameter, and +:math:`r_c` is the cutoff. The styles with *coul/long* or *coul/msm* add a Coulombic term as described for the :doc:`lj/cut ` pair styles. An additional @@ -138,8 +142,8 @@ above, or in the data file or restart files read by the commands, or by mixing as described below: * A (energy units) -* rho (distance units) -* sigma (distance units) +* :math:`\rho` (distance units) +* :math:`\sigma` (distance units) * C (energy units \* distance units\^6) * D (energy units \* distance units\^8) * cutoff (distance units) diff --git a/doc/src/pair_buck.rst b/doc/src/pair_buck.rst index b988593b20..127d05ccf8 100644 --- a/doc/src/pair_buck.rst +++ b/doc/src/pair_buck.rst @@ -109,11 +109,13 @@ Description The *buck* style computes a Buckingham potential (exp/6 instead of Lennard-Jones 12/6) given by -.. image:: Eqs/pair_buck.jpg - :align: center +.. math:: -where rho is an ionic-pair dependent length parameter, and Rc is the -cutoff on both terms. + E = A e^{-r / \rho} - \frac{C}{r^6} \qquad r < r_c + + +where :math:`\rho` is an ionic-pair dependent length parameter, and +:math:`r_c` is the cutoff on both terms. The styles with *coul/cut* or *coul/long* or *coul/msm* add a Coulombic term as described for the :doc:`lj/cut ` pair styles. @@ -147,14 +149,14 @@ above, or in the data file or restart files read by the commands: * A (energy units) -* rho (distance units) +* :math:`\rho` (distance units) * C (energy-distance\^6 units) * cutoff (distance units) * cutoff2 (distance units) -The second coefficient, rho, must be greater than zero. -The coefficients A, rho, and C can be written as analytical expressions -of epsilon and sigma, in analogy to the Lennard-Jones potential +The second coefficient, :math:`\rho`, must be greater than zero. +The coefficients A,:math:`\rho`, and C can be written as analytical expressions +of :math:`\epsilon` and :math:`\sigma`, in analogy to the Lennard-Jones potential :ref:`(Khrapak) `. The latter 2 coefficients are optional. If not specified, the global diff --git a/doc/src/pair_buck6d_coul_gauss.rst b/doc/src/pair_buck6d_coul_gauss.rst index 90d82253e3..823e615784 100644 --- a/doc/src/pair_buck6d_coul_gauss.rst +++ b/doc/src/pair_buck6d_coul_gauss.rst @@ -50,12 +50,14 @@ interactions following the MOF-FF force field after :ref:`(Schmid) `. The vdW term of the *buck6d* styles computes a dispersion damped Buckingham potential: -.. image:: Eqs/pair_buck6d.jpg - :align: center +.. math:: -where A and C are a force constant, kappa is an ionic-pair dependent + E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ + + +where A and C are a force constant, :math:`\kappa` is an ionic-pair dependent reciprocal length parameter, D is a dispersion correction parameter, -and the cutoff Rc truncates the interaction distance. +and the cutoff :math:`r_c` truncates the interaction distance. The first term in the potential corresponds to the Buckingham repulsion term and the second term to the dispersion attraction with a damping correction analog to the Grimme correction used in DFT. @@ -78,14 +80,16 @@ distributions which effectively dampen electrostatic interactions for high charges at close distances. The electrostatic potential is thus evaluated as: -.. image:: Eqs/pair_coul_gauss.jpg - :align: center +.. math:: -where C is an energy-conversion constant, Qi and Qj are the -charges on the 2 atoms, epsilon is the dielectric constant which -can be set by the :doc:`dielectric ` command, alpha is -ion pair dependent damping parameter and erf() is the error-function. -The cutoff Rc truncates the interaction distance. + E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, epsilon is the dielectric constant which +can be set by the :doc:`dielectric ` command, alpha is ion +pair dependent damping parameter and erf() is the error-function. The +cutoff Rc truncates the interaction distance. The style *buck6d/coul/gauss/dsf* computes the Coulomb interaction via the damped shifted force model described in :ref:`(Fennell) ` @@ -107,14 +111,14 @@ above, or in the data file or restart files read by the commands: * A (energy units) -* rho (distance\^-1 units) +* :math:`\rho` (distance\^-1 units) * C (energy-distance\^6 units) * D (distance\^14 units) -* alpha (distance\^-1 units) +* :math:`\alpha` (distance\^-1 units) * cutoff (distance units) -The second coefficient, rho, must be greater than zero. The latter -coefficient is optional. If not specified, the global vdW cutoff +The second coefficient, :math:`\rho`, must be greater than zero. The +latter coefficient is optional. If not specified, the global vdW cutoff is used. diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 5a180ed271..f10d7a8d08 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -160,8 +160,21 @@ artifacts. the CHARMM force field energies and forces, when using one of these two CHARMM pair styles. -.. image:: Eqs/pair_charmm.jpg - :align: center +.. math:: + + E = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\ + = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ + = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + E = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\ + = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ + = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + LJ(r) = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ + C(r) = & \frac{C q_i q_j}{ \epsilon r} \\ + S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 + \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} + { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } + where S(r) is the energy switching function mentioned above for the *charmm* styles. See the :ref:`(Steinbach) ` paper for the @@ -209,14 +222,13 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* epsilon\_14 (energy units) -* sigma\_14 (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\epsilon_{14}` (energy units) +* :math:`\sigma_{14}` (distance units) -Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at 2\^(1/6) -sigma. +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{1/6} \sigma`. The latter 2 coefficients are optional. If they are specified, they are used in the LJ formula between 2 atoms of these types which are diff --git a/doc/src/pair_class2.rst b/doc/src/pair_class2.rst index 9579a1f408..b2bd1e10be 100644 --- a/doc/src/pair_class2.rst +++ b/doc/src/pair_class2.rst @@ -82,10 +82,14 @@ Description The *lj/class2* styles compute a 6/9 Lennard-Jones potential given by -.. image:: Eqs/pair_class2.jpg - :align: center +.. math:: -Rc is the cutoff. + E = \epsilon \left[ 2 \left(\frac{\sigma}{r}\right)^9 - + 3 \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + + +:math:`r_c` is the cutoff. The *lj/class2/coul/cut* and *lj/class2/coul/long* styles add a Coulombic term as described for the :doc:`lj/cut ` pair styles. @@ -98,8 +102,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) @@ -121,11 +125,12 @@ specified in the pair\_style command. If the pair\_coeff command is not used to define coefficients for a -particular I != J type pair, the mixing rule for epsilon and sigma for -all class2 potentials is to use the *sixthpower* formulas documented -by the :doc:`pair_modify ` command. The :doc:`pair_modify mix ` setting is thus ignored for class2 potentials -for epsilon and sigma. However it is still followed for mixing the -cutoff distance. +particular I != J type pair, the mixing rule for :math:`\epsilon` and +:math:`\sigma` for all class2 potentials is to use the *sixthpower* +formulas documented by the :doc:`pair_modify ` command. +The :doc:`pair_modify mix ` setting is thus ignored for +class2 potentials for epsilon and sigma. However it is still followed +for mixing the cutoff distance. ---------- From bf4ad9ddd773050a514d5a933e441dbd2b449828 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 16:45:42 -0500 Subject: [PATCH 124/187] remove unused equation file --- doc/src/Eqs/fix_langevin_spin_sLLG.jpg | Bin 9065 -> 0 bytes doc/src/Eqs/fix_langevin_spin_sLLG.tex | 14 ------- doc/src/Eqs/fix_ti_spring_force.jpg | Bin 2673 -> 0 bytes doc/src/Eqs/fix_ti_spring_force.tex | 11 ----- doc/src/Eqs/fix_ti_spring_function_1.jpg | Bin 1173 -> 0 bytes doc/src/Eqs/fix_ti_spring_function_1.tex | 9 ---- doc/src/Eqs/fix_ti_spring_function_2.jpg | Bin 5662 -> 0 bytes doc/src/Eqs/fix_ti_spring_function_2.tex | 9 ---- doc/src/Eqs/heat_flux_J.jpg | Bin 15205 -> 0 bytes doc/src/Eqs/heat_flux_J.tex | 11 ----- doc/src/Eqs/heat_flux_k.jpg | Bin 8760 -> 0 bytes doc/src/Eqs/heat_flux_k.tex | 11 ----- doc/src/Eqs/pair_comb1.jpg | Bin 18596 -> 0 bytes doc/src/Eqs/pair_comb1.tex | 7 ---- doc/src/Eqs/pair_comb2.jpg | 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-\begin{document} \large -\begin{eqnarray*} -E_T & = & \sum_i [ E_i^{self} (q_i) + \sum_{j>i} [E_{ij}^{short} (r_{ij}, q_i, q_j) + E_{ij}^{Coul} (r_{ij}, q_i, q_j)] + \\ -&& E^{polar} (q_i, r_{ij}) + E^{vdW} (r_{ij}) + E^{barr} (q_i) + E^{corr} (r_{ij}, \theta_{jik})] \\ -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_comb2.jpg b/doc/src/Eqs/pair_comb2.jpg deleted file mode 100644 index 8b0e5ba51aca49633cbc7c5a572af8c131c85701..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 39601 zcmd?R2T;>*+b$TIbflv+L5S3Vh;)!%k|0QELICMVNg(ttB30=fDN6514TPrByV6Sn zNS7+oi|F#6ncY9W`+eu^clONg%x;*;%y0P3Q||U$_kG<@{!IV*2B3zhfz<$bcz6Jf zt3SXWEI=7RL_kPLNI-P;MMOk&gP4MZ`08_$oSc+`<|ZvI%}p8_I!0C|I(lXX8k$?2 zx0u=3?%cUU$8?wbE;~0X`yKW_p8(_}cu(wrISK|W+uI9i4{O_L|gha#y z_;@5&|9wggz#|~Q$H%86$0x)iCM5;n;S&%7t|q3T<)jm#XJBNyE3Rm0;h9oDPVzuP zN8cbRxo&iV3#9~m8E?rA6ctl;_qg{^CHPfBPC@N0T|Fze-2CdjKeGUme@!S4_&rd- z2Z1I1Kl+8qz7yR!$YCO!I#8%tQrbFa`3KOuFSR!d)mi_@mS0fFu53Spjw2-{QehDA 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    ns@%IS(m86b6_BEj%57{Z;hhgo>P}jB9m}B$ zE|IY^LN|!?(JBsIkO)qW)*!G+9S)#~E zo-%iTdM38KpT;zGR9q!wfgtuHc9DyHQ@^Q~rjSziG}?{`#%eiY-1!Afm7US~g3QJj z1H@Aj1{}T_*((#vKlmmyBT}COm=f3+x6q$qn>2@%-!T30KmRW%+n-=aJp6 z+IZ9J!50B+cIsc0N-{MIiASa^+J-5%zQ&=#4R6LU=`uTzDi)8V%MOoGAV;G}Teio5 z&#yXO@JOt*t0zn+l}Ri&i^#`5S~0$40J<2^kqdgm*31uPpCeax8S{LQVx#xleZ5i7 zdVe8LsNH4)lPSFfK_7sW3~o=5&6uBXLW|poa&m+7b$dCCodQF(9Wz-MUA+_mh8{fww5og!fiv@WB&*&EyD0xt&lI$<<|ZDN8iH1b1vR2d=)tDL|!?vz^AW|4Fh zY2~GNP+j!ns}!?s`W=0}m2i%jJQCM)y^(g*{Zd;4NjJZRAYp~18)L=;H8A!+H$7w4 zE;m-@v~cKVo!#v!1meCL*02c_y5NxnR!eXlXEa2!kp+L?lYYec%S2I|SKmQVrbme= e_5e0^7|m7xoIAOPm;Lk>{BLpoZy&n8Q~m{2SZ_N3 diff --git a/doc/src/Eqs/pair_dipole_sf.tex b/doc/src/Eqs/pair_dipole_sf.tex deleted file mode 100644 index c653a37740..0000000000 --- a/doc/src/Eqs/pair_dipole_sf.tex +++ /dev/null @@ -1,51 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} -E_{LJ} & = & 4\epsilon \left\{ \left[ \left( \frac{\sigma}{r} \right)^{\!12} - - \left( \frac{\sigma}{r} \right)^{\!6} \right] + - \left[ 6\left( \frac{\sigma}{r_c} \right)^{\!12} - - 3\left(\frac{\sigma}{r_c}\right)^{\!6}\right]\left(\frac{r}{r_c}\right)^{\!2} - - 7\left( \frac{\sigma}{r_c} \right)^{\!12} + - 4\left( \frac{\sigma}{r_c} \right)^{\!6}\right\} \\ -E_{qq} & = & \frac{q_i q_j}{r}\left(1-\frac{r}{r_c}\right)^{\!2} \\ -E_{pq} & = & E_{ji} = -\frac{q}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ -E_{qp} & = & E_{ij} = \frac{q}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ -E_{pp} & = & \left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right]\left[\frac{1}{r^3} - (\vec{p_i} \bullet \vec{p_j}) - \frac{3}{r^5} - (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r})\right] \\ -\end{eqnarray*} - -\begin{eqnarray*} -F_{LJ} & = & \left\{\left[48\epsilon \left(\frac{\sigma}{r}\right)^{\!12} - - 24\epsilon \left(\frac{\sigma}{r}\right)^{\!6} \right]\frac{1}{r^2} - - \left[48\epsilon \left(\frac{\sigma}{r_c}\right)^{\!12} - 24\epsilon - \left(\frac{\sigma}{r_c}\right)^{\!6} \right]\frac{1}{r_c^2}\right\}\vec{r}\\ -F_{qq} & = & \frac{q_i q_j}{r}\left(\frac{1}{r^2} - - \frac{1}{r_c^2}\right)\vec{r} \\ -F_{pq} &=& F_{ij } = -\frac{3q}{r^5} \left[ 1 - - \left(\frac{r}{r_c}\right)^{\!2}\right](\vec{p}\bullet\vec{r})\vec{r} + - \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ -F_{qp} &=& F_{ij} = \frac{3q}{r^5} \left[ 1 - - \left(\frac{r}{r_c}\right)^{\!2}\right] (\vec{p}\bullet\vec{r})\vec{r} - - \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ -F_{pp} & = &\frac{3}{r^5}\Bigg\{\left[1-\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[(\vec{p_i}\bullet\vec{p_j}) - \frac{3}{r^2} (\vec{p_i}\bullet\vec{r}) - (\vec{p_j} \bullet \vec{r})\right] \vec{r} + \\ - & & \left[1 - - 4\left(\frac{r}{r_c}\right)^{\!3}+3\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + (\vec{p_i} \bullet \vec{r}) - \vec{p_j} -\frac{2}{r^2} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r})\vec{r}\right] \Bigg\} \\ -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/pair_dipole_sf2.jpg b/doc/src/Eqs/pair_dipole_sf2.jpg deleted file mode 100644 index b9e57becf646322c2579b5dbb32f55db56ccb12c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 40855 zcmce-WmH>H*De~|Em(0Vp%An!6pDL+P%Ky>NGVWUix#Ii1wya_#Yu681gB6OTHLKT z#oY^+SI&37_uO;N828WJ8Do!RXY3_&%{kYc&$H(J^!;xDIpmefD*y%t20;1Y1Gt|9 z$OCY&u(7eRa2{?rI5@a?#Q1m*7a0)|0Wk#`5J*8rK|x8wNJ~jYPfbDbi0u(Q6B7#y z3nlGi&|_v0BQp#0{dWKnK1LU&Ck6%u;Jy>U2*3bfJ#_KV$^W<>n#IP##K3>}*OVN9 zfrX8M`OqmIJ}C|XKGr|J18{IDfOu?_&t$0{YnkCwKX;*F7m;%hs-YEzzVnDrt^*0a 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2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p_i}\times\vec{r}) \\ -T_{qp} = T_{ji} & = & - \frac{q_i}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p_j}\times\vec{r}) \\ -T_{pp} = T_{ij} & = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \times \vec{p_j}) + \\ - & & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_j}\bullet\vec{r}) - (\vec{p_i} \times \vec{r}) \\ -T_{pp} = T_{ji} & = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p_j} \times \vec{p_i}) + \\ - & & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_entropy.jpg b/doc/src/Eqs/pair_entropy.jpg deleted file 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-\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} -\xi^0 & = & \frac{\xi_O}{m} = \frac{\xi_C}{n} \\ -\frac{\beta_O}{\sqrt{m}} & = & \frac{\beta_C}{\sqrt{n}} = \xi^0 \frac{\sqrt{m}+\sqrt{n}}{2}\\ -\end{eqnarray*} - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/stress_tensor.jpg b/doc/src/Eqs/stress_tensor.jpg deleted file mode 100644 index a62d6aa97389fdc67582b761d1b7518cc2059dca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 22403 zcmd42bx_+~*ESl8wiGC(#S)~&TC})Ji$j3|#kB-2!5xAZmmtNh6e~r8yF+l7;O-vW z5BKxU`<(ZgZ{G9GnK^%)mC0{*bnRrXz4ltywbldjVF~a;PD)k^fQE(!ka@fT9%cdJ z08DfY3=DM4#|tJVCKmQ{9PCFSz{P#~oRHwj;QyaVSe(1Je@c|SqI7Dvy|wZI z_)0j~aw3e4lQDROnI*h~KxL7Z@aW^{&Yyox{15aZ)}-c;sZ%>rW*z~K!EyKuHLN3^ z_E-sY7F@&XoeVkz7hJ67&&NjgxOb-J6p$DQi`yNmhIe({KuiMFS>jKtklMfSmS%u0yRK zG>S0nQ{GygJM;x9)*VT!C}jlk9TI^hT9k+y!__Jc{N%huLIw+y;b` zKbzyzU~Ar%6TEpXe<9Y`zV_K%j8K)F?vDyL%)fT>G^A~B4b9ZIeF%V}N}H8VYST6C 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b/doc/src/Eqs/stress_tensor.tex deleted file mode 100644 index f0d046ca23..0000000000 --- a/doc/src/Eqs/stress_tensor.tex +++ /dev/null @@ -1,20 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} -S_{ab} & = & - \left[ m v_a v_b + - \frac{1}{2} \sum_{n = 1}^{N_p} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) + - \frac{1}{2} \sum_{n = 1}^{N_b} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) + \right. \\ -&& \left. \frac{1}{3} \sum_{n = 1}^{N_a} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b}) + - \frac{1}{4} \sum_{n = 1}^{N_d} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + \right. \\ -&& \left. \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + - {\rm Kspace}(r_{i_a},F_{i_b}) + - \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} \right] -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/pair_bop.rst b/doc/src/pair_bop.rst index aa19f94548..08c9188a69 100644 --- a/doc/src/pair_bop.rst +++ b/doc/src/pair_bop.rst @@ -71,7 +71,7 @@ The detailed formulas for this potential are given in Ward The repulsive energy :math:`\phi_{ij}(r_{ij})` and the bond integrals :math:`\beta_{\sigma,ij}(r_{ij})` and :math:`\beta_{\phi,ij}(r_{ij})` are functions of the interatomic distance :math:`r_{ij}` between atom *i* and *j*\ . Each of these -potentials has a smooth cutoff at a radius of :math:`r_{cut,ij}. These +potentials has a smooth cutoff at a radius of :math:`r_{cut,ij}`. These smooth cutoffs ensure stable behavior at situations with high sampling near the cutoff such as melts and surfaces. From 003ef9d98af52d7ffe51cdc6fa08f755e8e5507c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 17:03:06 -0500 Subject: [PATCH 125/187] add missing table --- doc/src/pair_comb.rst | 25 +++++++++++++++++++++++-- 1 file changed, 23 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index 6035157a1e..8fdba49f1d 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -105,9 +105,30 @@ H, Ti, Zn and Zr. The status of the optimization of the compounds, for example Cu2O, TiN and hydrocarbons, are given in the following table: -.. math:: ++----+----+----+----+----+----+----+----+----+ +| | O | Cu | N | C | H | Ti | Zn | Zr | ++----+----+----+----+----+----+----+----+----+ +| O | F | F | F | F | F | F | F | F | ++----+----+----+----+----+----+----+----+----+ +| Cu | F | F | P | F | F | P | F | P | ++----+----+----+----+----+----+----+----+----+ +| N | F | P | F | M | F | P | P | P | ++----+----+----+----+----+----+----+----+----+ +| C | F | F | M | F | F | M | M | M | ++----+----+----+----+----+----+----+----+----+ +| H | F | F | F | F | F | M | M | F | ++----+----+----+----+----+----+----+----+----+ +| Ti | F | P | P | M | M | F | P | P | ++----+----+----+----+----+----+----+----+----+ +| Zn | F | F | P | M | M | P | F | P | ++----+----+----+----+----+----+----+----+----+ +| Zr | F | P | P | M | F | P | P | F | ++----+----+----+----+----+----+----+----+----+ + +* F = Fully optimized +* M = Only optimized for dimer molecule +* P = in progress, but have it from mixing rule - :align: center For style *comb3*\ , in addition to ffield.comb3, a special parameter file, *lib.comb3*\ , that is exclusively used for C/O/H systems, will be From 4ed1b4c3c7a1320755ada3437307ae8c6d431e9f Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 24 Feb 2020 15:09:51 -0700 Subject: [PATCH 126/187] Moved the chunking keyword to pair_snap.rst --- doc/src/compute_sna_atom.rst | 12 +----------- doc/src/pair_snap.rst | 13 ++++++++++++- 2 files changed, 13 insertions(+), 12 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 86dfb49be6..0fe8acde0c 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -31,7 +31,7 @@ Syntax * R\_1, R\_2,... = list of cutoff radii, one for each type (distance units) * w\_1, w\_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended -* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize* +* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* .. parsed-literal:: @@ -45,8 +45,6 @@ Syntax *quadraticflag* value = *0* or *1* *0* = do not generate quadratic terms *1* = generate quadratic terms - *chunksize* value = number of atoms in each loop pass (KOKKOS package only) - Examples """""""" @@ -237,14 +235,6 @@ See section below on output for a detailed explanation of the number of quadratic terms and the ordered in which they are listed. -The keyword *chunksize* is only applicable when using the -KOKKOS package and is ignored otherwise. This keyword controls -the number of atoms in each pass used to compute the bispectrum -components and is used to avoid running out of memory. For example -if there are 4000 atoms in the simulation and the *chunksize* -is set to 2000, the bispectrum calculation will be broken up -into two passes. - .. note:: If you have a bonded system, then the settings of diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 2a77627074..84c33bdd50 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -150,7 +150,18 @@ The default values for these keywords are * *quadraticflag* = 1 * *chunksize* = 2000 -Detailed definitions for all the keywords are given on the :doc:`compute sna/atom ` doc page. +The keyword *chunksize* is only applicable when using the +pair style *snap* with the KOKKOS package and is ignored otherwise. +This keyword controls +the number of atoms in each pass used to compute the bispectrum +components and is used to avoid running out of memory. For example +if there are 4000 atoms in the simulation and the *chunksize* +is set to 2000, the bispectrum calculation will be broken up +into two passes. + +Detailed definitions for all the other keywords +are given on the :doc:`compute sna/atom ` doc page. + If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, 0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix. The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients From 11cda92ebb82b0e148ed2cb2e8ffe0fb58bef24b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 17:19:29 -0500 Subject: [PATCH 127/187] add some false positives --- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 53bdfbe1f3..3e83477de6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -173,6 +173,7 @@ backcolor Baczewski Bagi Bagnold +Bkappa Bal balancer Balankura @@ -643,6 +644,7 @@ Donadio dotc Doty doxygen +downarrow Doye dpd DPD @@ -2696,6 +2698,7 @@ sqdistharm sqrt src srd +sright Srinivasan Srolovitz srp @@ -2968,6 +2971,7 @@ uInfParallel uk ul ulb +Uleft uloop ulsph uMech @@ -3000,6 +3004,7 @@ unsplit unstrained untar untilted +uparrow upenn upto Urbakh From 8d427b54ec0f034f774f7fb4bbb16439aeb9d2d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 00:42:57 -0500 Subject: [PATCH 128/187] small tweaks --- doc/src/pair_colloid.rst | 21 ++++++++++----------- 1 file changed, 10 insertions(+), 11 deletions(-) diff --git a/doc/src/pair_colloid.rst b/doc/src/pair_colloid.rst index 8d187b46a2..0e3f42f749 100644 --- a/doc/src/pair_colloid.rst +++ b/doc/src/pair_colloid.rst @@ -53,8 +53,7 @@ The colloid-colloid interaction energy is given by \right] \\ & \\ U_R = & \frac{A_{cc}}{37800} \frac{\sigma^6}{r} - \left[ \frac{}{} \right. \\ - &\qquad \frac{r^2-7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} + \biggl[ \frac{r^2-7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} {\left(r-a_1-a_2\right)^7} \\ &\qquad +\frac{r^2+7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} {\left(r+a_1+a_2\right)^7} \\ @@ -66,8 +65,8 @@ The colloid-colloid interaction energy is given by & \\ U = & U_A + U_R, \qquad r < r_c -where :math:`A_{cc}` is the Hamaker constant, a\_1 and a\_2 are the -radii of the two colloidal particles, and Rc is the cutoff. This +where :math:`A_{cc}` is the Hamaker constant, :math:`a_1` and :math:`a_2` are the +radii of the two colloidal particles, and :math:`r_c` is the cutoff. This equation results from describing each colloidal particle as an integrated collection of Lennard-Jones particles of size sigma and is derived in :ref:`(Everaers) `. @@ -76,12 +75,12 @@ The colloid-solvent interaction energy is given by .. math:: - U = & \frac{2 ~ a^3 ~ \sigma^3 ~ A_{cs}}{9 \left( a^2 - r^2 \right)^3} + U = \frac{2 ~ a^3 ~ \sigma^3 ~ A_{cs}}{9 \left( a^2 - r^2 \right)^3} \left[ 1 - \frac{\left(5 ~ a^6+45~a^4~r^2+63~a^2~r^4+15~r^6\right) \sigma^6} {15 \left(a-r\right)^6 \left( a+r \right)^6} \right], \quad r < r_c -where :math:A_{cs}` is the Hamaker constant, a is the radius of the colloidal -particle, and Rc is the cutoff. This formula is derived from the +where :math:A_{cs}` is the Hamaker constant, *a* is the radius of the colloidal +particle, and :math:`r_c` is the cutoff. This formula is derived from the colloid-colloid interaction, letting one of the particle sizes go to zero. @@ -90,16 +89,16 @@ Lennard-Jones formula .. math:: - U = & \frac{A_{ss}}{36} \left[ \left( \frac{\sigma}{r} + U = \frac{A_{ss}}{36} \left[ \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{ \sigma}{r} \right)^6 \right], \quad r < r_c with :math:`A_{ss}` set appropriately, which results from letting both particle sizes go to zero. -When used in combination with :doc:`pair_style yukawa/colloid `, the two terms become the so-called -DLVO potential, which combines electrostatic repulsion and van der -Waals attraction. +When used in combination with :doc:`pair_style yukawa/colloid +`, the two terms become the so-called DLVO potential, +which combines electrostatic repulsion and van der Waals attraction. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples From bf62646977382244a2ad2b635ed810b51f93ac2e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 14:08:55 +0100 Subject: [PATCH 129/187] add check for required atom properties to USER-SDPD --- .../pair_sdpd_taitwater_isothermal.cpp | 19 +++++++++++++++++-- .../pair_sdpd_taitwater_isothermal.h | 1 + src/atom.cpp | 2 ++ 3 files changed, 20 insertions(+), 2 deletions(-) diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index d799869db3..b6f0c63546 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -23,7 +23,9 @@ #include "atom.h" #include "force.h" #include "comm.h" +#include "neighbor.h" #include "neigh_list.h" +#include "neigh_request.h" #include "memory.h" #include "error.h" #include "domain.h" @@ -238,7 +240,7 @@ void PairSDPDTaitwaterIsothermal::allocate () { void PairSDPDTaitwaterIsothermal::settings (int narg, char **arg) { if (narg != 2 && narg != 3) error->all (FLERR, "Illegal number of arguments for " - "pair_style sdpd/taitwater/morris/isothermal"); + "pair_style sdpd/taitwater/isothermal"); temperature = force->numeric (FLERR, arg[0]); viscosity = force->numeric (FLERR, arg[1]); @@ -297,13 +299,26 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) { error->all(FLERR,"Incorrect args for pair coefficients"); } +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSDPDTaitwaterIsothermal::init_style() +{ + if ((!atom->rho_flag) || (atom->drho == NULL)) + error->all(FLERR,"Pair style dpd/taitwater/isothermal requires atom " + "attributes rho and drho"); + + neighbor->request(this,instance_me); +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairSDPDTaitwaterIsothermal::init_one (int i, int j) { if (setflag[i][j] == 0) - error->all(FLERR,"Not all pair sph/taitwater/morris coeffs are set"); + error->all(FLERR,"Not all pair sdpd/taitwater/isothermal coeffs are set"); cut[j][i] = cut[i][j]; diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index caaa0759d0..2d3d06297b 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -36,6 +36,7 @@ class PairSDPDTaitwaterIsothermal : public Pair { void settings (int, char **); void coeff (int, char **); virtual double init_one (int, int); + virtual void init_style(); protected: double viscosity, temperature; diff --git a/src/atom.cpp b/src/atom.cpp index de5d30930a..1396eb596c 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -175,6 +175,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0; cs_flag = csforce_flag = vforce_flag = etag_flag = 0; + // USER-SPH, USER-MESO, and USER-DPD flags + rho_flag = e_flag = cv_flag = vest_flag = 0; dpd_flag = edpd_flag = tdpd_flag = 0; From 3168c1116f928a96e6c6827455ae9c471a6c9fe8 Mon Sep 17 00:00:00 2001 From: pmla Date: Tue, 25 Feb 2020 14:16:21 +0100 Subject: [PATCH 130/187] fixed group selection --- src/USER-PTM/compute_ptm_atom.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 3a2c8daac4..5c20467a9f 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -168,6 +168,8 @@ typedef struct int **firstneigh; int *ilist; int nlocal; + int *mask; + int groupbit; } ptmnbrdata_t; @@ -184,6 +186,8 @@ static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) { static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]) { ptmnbrdata_t* data = (ptmnbrdata_t*)vdata; + int *mask = data->mask; + int groupbit = data->groupbit; double **x = data->x; double *pos = x[atom_index]; @@ -203,6 +207,9 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, for (int jj = 0; jj < jnum; jj++) { int j = jlist[jj]; + if (!(mask[j] & groupbit)) + continue; + j &= NEIGHMASK; if (j == atom_index) continue; @@ -265,7 +272,7 @@ void ComputePTMAtom::compute_peratom() { double **x = atom->x; int *mask = atom->mask; - ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal}; + ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, groupbit}; for (int ii = 0; ii < inum; ii++) { From 26f11f19a7ed49221a85ae8d0d9173748a9814aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 15:04:56 +0100 Subject: [PATCH 131/187] update LAMMPS version string --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index ee2299f4b5..47e7a6c3a1 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "18 February 2020" "2020-02-18" +.TH LAMMPS "26 February 2020" "2020-02-26" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index 352680380b..bdb2a20918 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "18 Feb 2020" +#define LAMMPS_VERSION "26 Feb 2020" From 6956dc1a33008a3c0a790375270b408dd8416765 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Tue, 25 Feb 2020 16:50:49 +0100 Subject: [PATCH 132/187] Added safeguard to thole pair styles --- src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 108 +------- src/USER-DRUDE/pair_lj_cut_thole_long.h | 2 - src/USER-DRUDE/pair_thole.cpp | 30 +-- src/USER-OMP/pair_lj_cut_thole_long_omp.cpp | 10 +- src/fix_propel_self.cpp | 268 ++++++++++++++++++++ src/fix_propel_self.h | 71 ++++++ 6 files changed, 364 insertions(+), 125 deletions(-) create mode 100644 src/fix_propel_self.cpp create mode 100644 src/fix_propel_self.h diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 98c2ff196a..9b61bebaf6 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -45,6 +45,10 @@ using namespace MathConst; #define B4 -5.80844129e-3 #define B5 1.14652755e-1 +#define EPSILON 1.0e-20 +#define EPS_EWALD 1.0e-6 +#define EPS_EWALD_SQR 1.0e-12 + /* ---------------------------------------------------------------------- */ PairLJCutTholeLong::PairLJCutTholeLong(LAMMPS *lmp) : Pair(lmp) @@ -149,21 +153,23 @@ void PairLJCutTholeLong::compute(int eflag, int vflag) jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; + rsq += EPSILON; // Add Epsilon for case: r = 0; DC-DP 1-1 interaction must be removed by special bond; + r2inv = 1.0/rsq; if (rsq < cut_coulsq) { qj = q[j]; r = sqrt(rsq); if (!ncoultablebits || rsq <= tabinnersq) { - grij = g_ewald * r; + grij = g_ewald * (r + EPS_EWALD); expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); u = 1. - t; erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; - prefactor = qqrd2e * qi*qj/r; + prefactor = qqrd2e * qi*qj/(r + EPS_EWALD); forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + r2inv = 1.0/(rsq + EPS_EWALD_SQR); } else { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; @@ -579,100 +585,8 @@ void PairLJCutTholeLong::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJCutTholeLong::single(int i, int j, int itype, int jtype, - double rsq, double factor_coul, - double factor_lj, double &fforce) -{ - double r2inv,r6inv,r,grij,expm2,t,erfc,prefactor,u; - double fraction,table,forcecoul,forcelj,phicoul,philj; - int itable; - double factor_f,factor_e; - double dqi,dqj,dcoul,asr,exp_asr; - int di, dj, di_closest; - - int *drudetype = fix_drude->drudetype; - tagint *drudeid = fix_drude->drudeid; - int *type = atom->type; - - r2inv = 1.0/rsq; - if (rsq < cut_coulsq) { - r = sqrt(rsq); - if (!ncoultablebits || rsq <= tabinnersq) { - grij = g_ewald * r; - expm2 = exp(-grij*grij); - t = 1.0 / (1.0 + EWALD_P*grij); - u = 1. - t; - erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; - prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; - } else { - union_int_float_t rsq_lookup_single; - rsq_lookup_single.f = rsq; - itable = rsq_lookup_single.i & ncoulmask; - itable >>= ncoulshiftbits; - fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable]; - table = ftable[itable] + fraction*dftable[itable]; - forcecoul = atom->q[i]*atom->q[j] * table; - if (factor_coul < 1.0) { - table = ctable[itable] + fraction*dctable[itable]; - prefactor = atom->q[i]*atom->q[j] * table; - forcecoul -= (1.0-factor_coul)*prefactor; - } - } - if (drudetype[type[i]] != NOPOL_TYPE && drudetype[type[j]] != NOPOL_TYPE) { - di = atom->map(drudeid[i]); - di_closest = domain->closest_image(i, di); - if (j != di_closest){ - if (drudetype[i] == CORE_TYPE) dqi = -atom->q[di]; - else if (drudetype[i] == DRUDE_TYPE) dqi = atom->q[i]; - else dqi = 0.0; - if (drudetype[j] == CORE_TYPE) { - dj = atom->map(drudeid[j]); - dqj = -atom->q[dj]; - } else if (drudetype[j] == DRUDE_TYPE) dqj = atom->q[j]; - else dqj = 0.0; - asr = ascreen[itype][jtype] * r; - exp_asr = exp(-asr); - dcoul = force->qqrd2e * dqi * dqj / r; - factor_f = 0.5*(2. + (exp_asr * (-2. - asr * (2. + asr)))) - - factor_coul; - forcecoul += factor_f * dcoul; - factor_e = 0.5*(2. - (exp_asr * (2. + asr))) - factor_coul; - } - } - } else forcecoul = 0.0; - - if (rsq < cut_ljsq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); - } else forcelj = 0.0; - - fforce = (forcecoul + factor_lj*forcelj) * r2inv; - - double eng = 0.0; - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) - phicoul = prefactor*erfc; - else { - table = etable[itable] + fraction*detable[itable]; - phicoul = atom->q[i]*atom->q[j] * table; - } - if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; - if (drudetype[type[i]] != NOPOL_TYPE && drudetype[type[j]] != NOPOL_TYPE && - di_closest != j) - phicoul += factor_e * dcoul; - eng += phicoul; - } - - if (rsq < cut_ljsq[itype][jtype]) { - philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - - offset[itype][jtype]; - eng += factor_lj*philj; - } - - return eng; -} +// No point in having single() since it has no information about topology or Drude particles. +// Charges qi and qj are defined by the user (or 1.0 by defaut) /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index 4c3a883064..8dbfe0240c 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -40,8 +40,6 @@ class PairLJCutTholeLong : public Pair { virtual void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); - virtual double single(int, int, int, int, double, double, double, double &); - virtual void *extract(const char *, int &); protected: diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index 6eadfa8bf6..ea11b2b679 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -367,30 +367,12 @@ double PairThole::single(int i, int j, int itype, int jtype, { double r2inv,rinv,r,phicoul; double qi,qj,factor_f,factor_e,dcoul,asr,exp_asr; - int di, dj; - - int *drudetype = fix_drude->drudetype; - tagint *drudeid = fix_drude->drudeid; - int *type = atom->type; - - // only on core-drude pair, but not on the same pair - if (drudetype[type[i]] == NOPOL_TYPE || drudetype[type[j]] == NOPOL_TYPE || - j == i) - return 0.0; - - // get dq of the core via the drude charge - if (drudetype[type[i]] == DRUDE_TYPE) - qi = atom->q[i]; - else { - di = domain->closest_image(i, atom->map(drudeid[i])); - qi = -atom->q[di]; - } - if (drudetype[type[j]] == DRUDE_TYPE) - qj = atom->q[j]; - else { - dj = domain->closest_image(j, atom->map(drudeid[j])); - qj = -atom->q[dj]; - } + + // single() has no information about topology or Drude particles. + // Charges qi and qj are defined by the user (or 1.0 by defaut) + + qi = atom->q[i]; + qj = atom->q[j]; r2inv = 1.0/rsq; fforce = phicoul = 0.0; diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index 63c5d9601a..a8f2d2a081 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -45,6 +45,10 @@ using namespace MathConst; #define B4 -5.80844129e-3 #define B5 1.14652755e-1 +#define EPSILON 1.0e-20 +#define EPS_EWALD 1.0e-6 +#define EPS_EWALD_SQR 1.0e-12 + /* ---------------------------------------------------------------------- */ PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) : @@ -168,6 +172,7 @@ void PairLJCutTholeLongOMP::eval(int iifrom, int iito, ThrData * const thr) jtype = type[j]; if (rsq < cutsqi[jtype]) { + rsq += EPSILON; // Add Epsilon for case: r = 0; DC-DP 1-1 interaction must be removed by special bond; r2inv = 1.0/rsq; if (rsq < cut_coulsq) { @@ -175,14 +180,15 @@ void PairLJCutTholeLongOMP::eval(int iifrom, int iito, ThrData * const thr) r = sqrt(rsq); if (!ncoultablebits || rsq <= tabinnersq) { - grij = g_ewald * r; + grij = g_ewald * (r + EPS_EWALD); expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); u = 1. - t; erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; - prefactor = qqrd2e * qi*qj/r; + prefactor = qqrd2e * qi*qj/(r + EPS_EWALD); forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + r2inv = 1.0/(rsq + EPS_EWALD_SQR); } else { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; diff --git a/src/fix_propel_self.cpp b/src/fix_propel_self.cpp new file mode 100644 index 0000000000..921ce9b9ef --- /dev/null +++ b/src/fix_propel_self.cpp @@ -0,0 +1,268 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ----------------------------------------------------------------------- + Contributed by Stefan Paquay @ Brandeis University + + Thanks to Liesbeth Janssen @ Eindhoven University for useful discussions! +----------------------------------------------------------------------- */ + +#include "fix_propel_self.h" + +#include +#include +#include + +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "math.h" +#include "math_const.h" +#include "math_extra.h" +#include "math_vector.h" +#include "modify.h" +#include "random_mars.h" +#include "respa.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +#define PRINT_DEBUG_OUTPUT 0 + +/* ---------------------------------------------------------------------- */ + +FixPropelSelf::FixPropelSelf( LAMMPS *lmp, int narg, char **argv ) + : Fix(lmp, narg, argv), magnitude(0.0), + mode(VELOCITY), n_types_filter(0), apply_to_type(NULL) +{ + if (narg < 5) error->all(FLERR, "Illegal fix propel/self command"); + + // The fix is to support the following cases: + // 1. Simple atoms, in which case the force points along the velocity + // 2. Aspherical particles with an orientation. + // The first argument (mode) is used to differentiate between these. + + // args: fix ID all propel/self mode magnitude + // Optional args are + + const char *mode_str = argv[3]; + + if (strcmp(mode_str, "velocity") == 0) { + mode = VELOCITY; + + } else if (strcmp(mode_str, "quat") == 0) { + + // This mode should only be supported if the atom style has + // a quaternion (and if all atoms in the group have it) + + if (!atoms_have_quaternion()) { + error->all(FLERR, "All fix atoms need to be extended particles"); + } + mode = QUATERNION; + + } else { + char msg[2048]; + sprintf(msg, "Illegal mode \"%s\" for fix propel/self", mode_str); + error->all(FLERR, msg); + } + + magnitude = force->numeric( FLERR, argv[4] ); + + // Handle rest of args: + + int iarg = 5; + while (iarg < narg) { + + if (strcmp(argv[iarg],"types") == 0) { + + apply_to_type = new int[atom->ntypes+1]; + memset(apply_to_type, 0, atom->ntypes * sizeof(int)); + + // consume all following numerical arguments as types + + iarg++; + int flag=0; + while (iarg < narg) { + if (isdigit(argv[iarg][0])) { + int thistype = force->inumeric(FLERR,argv[iarg]); + if ((thistype < 1) || (thistype > atom->ntypes)) + error->all(FLERR,"Illegal atom type to types keyword"); + apply_to_type[thistype] = 1; + flag = 1; + iarg++; + } else break; + } + if (!flag) + error->all(FLERR,"'types' keyword requires at least one type"); + else + n_types_filter = 1; + + } else { + error->all(FLERR,"Illegal fix propel/self command."); + } + } +} + +/* ---------------------------------------------------------------------- */ + +FixPropelSelf::~FixPropelSelf() +{ + delete[] apply_to_type; +} +/* ---------------------------------------------------------------------- */ + +int FixPropelSelf::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + + return mask; +} + +/* ---------------------------------------------------------------------- */ + +double FixPropelSelf::memory_usage() +{ + // magnitude + thermostat_orient + mode + n_types_filter + apply_to_type + double bytes = sizeof(double) + 3*sizeof(int) + sizeof(int*); + bytes += sizeof(int)*atom->ntypes*n_types_filter; + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void FixPropelSelf::post_force(int vflag ) +{ + switch(mode) { + case QUATERNION: + if (n_types_filter) post_force_quaternion<1>(vflag); + else post_force_quaternion<0>(vflag); + break; + case VELOCITY: + if (n_types_filter) post_force_velocity<1>(vflag); + else post_force_velocity<0>(vflag); + break; + default: + ; + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixPropelSelf::post_force_quaternion(int /* vflag */ ) +{ + double **f = atom->f; + AtomVecEllipsoid *av = static_cast(atom->avec); + + int *mask = atom->mask; + int nlocal = atom->nlocal; + int *type = atom->type; + int* ellipsoid = atom->ellipsoid; + + AtomVecEllipsoid::Bonus *bonus = av->bonus; + + // Add the active force to the atom force: + + for( int i = 0; i < nlocal; ++i ){ + if( mask[i] & groupbit ){ + if (filter_by_type && !apply_to_type[type[i]]) { + continue; + } + + double f_act[3] = { 1.0, 0.0, 0.0 }; + double f_rot[3]; + + double *quat = bonus[ellipsoid[i]].quat; + + double Q[3][3]; + MathExtra::quat_to_mat( quat, Q ); + MathExtra::matvec( Q, f_act, f_rot ); + + f[i][0] += magnitude * f_rot[0]; + f[i][1] += magnitude * f_rot[1]; + f[i][2] += magnitude * f_rot[2]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixPropelSelf::post_force_velocity(int /*vflag*/) +{ + double **f = atom->f; + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int *type = atom->type; + + // Add the active force to the atom force: + + for(int i = 0; i < nlocal; ++i) { + if( mask[i] & groupbit ){ + if (filter_by_type && !apply_to_type[type[i]]) { + continue; + } + + const double *vi = v[i]; + double f_act[3] = { vi[0], vi[1], vi[2] }; + double nv2 = vi[0]*vi[0] + vi[1]*vi[1] + vi[2]*vi[2]; + double fnorm = 0.0; + const double TOL = 1e-14; + + if (nv2 > TOL) { + + // Without this check you can run into numerical + // issues because fnorm will blow up. + + fnorm = magnitude / sqrt(nv2); + } + + f[i][0] += fnorm * f_act[0]; + f[i][1] += fnorm * f_act[1]; + f[i][2] += fnorm * f_act[2]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixPropelSelf::atoms_have_quaternion() +{ + if (!atom->ellipsoid_flag) { + error->all(FLERR, "Mode 'quat' requires atom style ellipsoid"); + return 0; + } + + int *mask = atom->mask; + int flag=0,flagall=0; + + // Make sure all atoms have ellipsoid data: + + for (int i = 0; i < atom->nlocal; ++i) + if (mask[i] & groupbit) + if (atom->ellipsoid[i] < 0) ++flag; + + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); + if (flagall > 0) return 0; + + return 1; +} diff --git a/src/fix_propel_self.h b/src/fix_propel_self.h new file mode 100644 index 0000000000..47d1e1255b --- /dev/null +++ b/src/fix_propel_self.h @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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 FIX_CLASS + +FixStyle(propel/self,FixPropelSelf) + +#else + +#ifndef LMP_FIX_PROPEL_SELF_H +#define LMP_FIX_PROPEL_SELF_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixPropelSelf : public Fix { + public: + + FixPropelSelf(class LAMMPS *, int, char **); + virtual ~FixPropelSelf(); + virtual int setmask(); + virtual void post_force(int); + + double memory_usage(); + + protected: + enum operation_modes { + VELOCITY = 0, + QUATERNION = 1 + }; + +private: + double magnitude; + int mode; + + // If 0, apply fix to everything in group. If > 0, apply only to those + // types i for which i <= n_types_filter _and_ apply_to_type[i] == 1: + int n_types_filter; + int *apply_to_type; //< Specifies, per type, if the fix applies to it or not. + + + int atoms_have_quaternion(); + + template void post_force_velocity(int); + template void post_force_quaternion(int); +}; +} + +#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. + +*/ From cdfb1d502668d407095ea3dfa5154494921d47c7 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Tue, 25 Feb 2020 17:16:59 +0100 Subject: [PATCH 133/187] Delete fix_propel_self.cpp --- src/fix_propel_self.cpp | 268 ---------------------------------------- 1 file changed, 268 deletions(-) delete mode 100644 src/fix_propel_self.cpp diff --git a/src/fix_propel_self.cpp b/src/fix_propel_self.cpp deleted file mode 100644 index 921ce9b9ef..0000000000 --- a/src/fix_propel_self.cpp +++ /dev/null @@ -1,268 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -/* ----------------------------------------------------------------------- - Contributed by Stefan Paquay @ Brandeis University - - Thanks to Liesbeth Janssen @ Eindhoven University for useful discussions! ------------------------------------------------------------------------ */ - -#include "fix_propel_self.h" - -#include -#include -#include - -#include "atom.h" -#include "atom_vec_ellipsoid.h" -#include "citeme.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "group.h" -#include "math.h" -#include "math_const.h" -#include "math_extra.h" -#include "math_vector.h" -#include "modify.h" -#include "random_mars.h" -#include "respa.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -#define PRINT_DEBUG_OUTPUT 0 - -/* ---------------------------------------------------------------------- */ - -FixPropelSelf::FixPropelSelf( LAMMPS *lmp, int narg, char **argv ) - : Fix(lmp, narg, argv), magnitude(0.0), - mode(VELOCITY), n_types_filter(0), apply_to_type(NULL) -{ - if (narg < 5) error->all(FLERR, "Illegal fix propel/self command"); - - // The fix is to support the following cases: - // 1. Simple atoms, in which case the force points along the velocity - // 2. Aspherical particles with an orientation. - // The first argument (mode) is used to differentiate between these. - - // args: fix ID all propel/self mode magnitude - // Optional args are - - const char *mode_str = argv[3]; - - if (strcmp(mode_str, "velocity") == 0) { - mode = VELOCITY; - - } else if (strcmp(mode_str, "quat") == 0) { - - // This mode should only be supported if the atom style has - // a quaternion (and if all atoms in the group have it) - - if (!atoms_have_quaternion()) { - error->all(FLERR, "All fix atoms need to be extended particles"); - } - mode = QUATERNION; - - } else { - char msg[2048]; - sprintf(msg, "Illegal mode \"%s\" for fix propel/self", mode_str); - error->all(FLERR, msg); - } - - magnitude = force->numeric( FLERR, argv[4] ); - - // Handle rest of args: - - int iarg = 5; - while (iarg < narg) { - - if (strcmp(argv[iarg],"types") == 0) { - - apply_to_type = new int[atom->ntypes+1]; - memset(apply_to_type, 0, atom->ntypes * sizeof(int)); - - // consume all following numerical arguments as types - - iarg++; - int flag=0; - while (iarg < narg) { - if (isdigit(argv[iarg][0])) { - int thistype = force->inumeric(FLERR,argv[iarg]); - if ((thistype < 1) || (thistype > atom->ntypes)) - error->all(FLERR,"Illegal atom type to types keyword"); - apply_to_type[thistype] = 1; - flag = 1; - iarg++; - } else break; - } - if (!flag) - error->all(FLERR,"'types' keyword requires at least one type"); - else - n_types_filter = 1; - - } else { - error->all(FLERR,"Illegal fix propel/self command."); - } - } -} - -/* ---------------------------------------------------------------------- */ - -FixPropelSelf::~FixPropelSelf() -{ - delete[] apply_to_type; -} -/* ---------------------------------------------------------------------- */ - -int FixPropelSelf::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - - return mask; -} - -/* ---------------------------------------------------------------------- */ - -double FixPropelSelf::memory_usage() -{ - // magnitude + thermostat_orient + mode + n_types_filter + apply_to_type - double bytes = sizeof(double) + 3*sizeof(int) + sizeof(int*); - bytes += sizeof(int)*atom->ntypes*n_types_filter; - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - -void FixPropelSelf::post_force(int vflag ) -{ - switch(mode) { - case QUATERNION: - if (n_types_filter) post_force_quaternion<1>(vflag); - else post_force_quaternion<0>(vflag); - break; - case VELOCITY: - if (n_types_filter) post_force_velocity<1>(vflag); - else post_force_velocity<0>(vflag); - break; - default: - ; - } -} - -/* ---------------------------------------------------------------------- */ - -template -void FixPropelSelf::post_force_quaternion(int /* vflag */ ) -{ - double **f = atom->f; - AtomVecEllipsoid *av = static_cast(atom->avec); - - int *mask = atom->mask; - int nlocal = atom->nlocal; - int *type = atom->type; - int* ellipsoid = atom->ellipsoid; - - AtomVecEllipsoid::Bonus *bonus = av->bonus; - - // Add the active force to the atom force: - - for( int i = 0; i < nlocal; ++i ){ - if( mask[i] & groupbit ){ - if (filter_by_type && !apply_to_type[type[i]]) { - continue; - } - - double f_act[3] = { 1.0, 0.0, 0.0 }; - double f_rot[3]; - - double *quat = bonus[ellipsoid[i]].quat; - - double Q[3][3]; - MathExtra::quat_to_mat( quat, Q ); - MathExtra::matvec( Q, f_act, f_rot ); - - f[i][0] += magnitude * f_rot[0]; - f[i][1] += magnitude * f_rot[1]; - f[i][2] += magnitude * f_rot[2]; - } - } -} - -/* ---------------------------------------------------------------------- */ - -template -void FixPropelSelf::post_force_velocity(int /*vflag*/) -{ - double **f = atom->f; - double **v = atom->v; - int *mask = atom->mask; - int nlocal = atom->nlocal; - int *type = atom->type; - - // Add the active force to the atom force: - - for(int i = 0; i < nlocal; ++i) { - if( mask[i] & groupbit ){ - if (filter_by_type && !apply_to_type[type[i]]) { - continue; - } - - const double *vi = v[i]; - double f_act[3] = { vi[0], vi[1], vi[2] }; - double nv2 = vi[0]*vi[0] + vi[1]*vi[1] + vi[2]*vi[2]; - double fnorm = 0.0; - const double TOL = 1e-14; - - if (nv2 > TOL) { - - // Without this check you can run into numerical - // issues because fnorm will blow up. - - fnorm = magnitude / sqrt(nv2); - } - - f[i][0] += fnorm * f_act[0]; - f[i][1] += fnorm * f_act[1]; - f[i][2] += fnorm * f_act[2]; - } - } -} - -/* ---------------------------------------------------------------------- */ - -int FixPropelSelf::atoms_have_quaternion() -{ - if (!atom->ellipsoid_flag) { - error->all(FLERR, "Mode 'quat' requires atom style ellipsoid"); - return 0; - } - - int *mask = atom->mask; - int flag=0,flagall=0; - - // Make sure all atoms have ellipsoid data: - - for (int i = 0; i < atom->nlocal; ++i) - if (mask[i] & groupbit) - if (atom->ellipsoid[i] < 0) ++flag; - - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - if (flagall > 0) return 0; - - return 1; -} From 00137765a87a1e831f35a80ce22c267fbff683ea Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Tue, 25 Feb 2020 17:17:13 +0100 Subject: [PATCH 134/187] Delete fix_propel_self.h --- src/fix_propel_self.h | 71 ------------------------------------------- 1 file changed, 71 deletions(-) delete mode 100644 src/fix_propel_self.h diff --git a/src/fix_propel_self.h b/src/fix_propel_self.h deleted file mode 100644 index 47d1e1255b..0000000000 --- a/src/fix_propel_self.h +++ /dev/null @@ -1,71 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - 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 FIX_CLASS - -FixStyle(propel/self,FixPropelSelf) - -#else - -#ifndef LMP_FIX_PROPEL_SELF_H -#define LMP_FIX_PROPEL_SELF_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixPropelSelf : public Fix { - public: - - FixPropelSelf(class LAMMPS *, int, char **); - virtual ~FixPropelSelf(); - virtual int setmask(); - virtual void post_force(int); - - double memory_usage(); - - protected: - enum operation_modes { - VELOCITY = 0, - QUATERNION = 1 - }; - -private: - double magnitude; - int mode; - - // If 0, apply fix to everything in group. If > 0, apply only to those - // types i for which i <= n_types_filter _and_ apply_to_type[i] == 1: - int n_types_filter; - int *apply_to_type; //< Specifies, per type, if the fix applies to it or not. - - - int atoms_have_quaternion(); - - template void post_force_velocity(int); - template void post_force_quaternion(int); -}; -} - -#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. - -*/ From 96d04b8a6c49eca290a5cf089ee8e60040e3b0fd Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 25 Feb 2020 11:29:41 -0500 Subject: [PATCH 135/187] Update LAMMPS lexer for docs --- doc/utils/sphinx-config/LAMMPSLexer.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index 6436be410d..3ff23439de 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -35,7 +35,7 @@ class LAMMPSLexer(RegexLexer): (r'[\w_\.\[\]]+', Name), (r'\$[\w_]+', Name.Variable), (r'\s+', Whitespace), - (r'[\+\-\*\/&=<>]', Operator), + (r'[\+\-\*\^\|\/\!%&=<>]', Operator), ], 'variable' : [ ('[^\}]+', Name.Variable), From 1a2a9f2209974fe6c93798ff4791712b202cbf48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 17:36:37 +0100 Subject: [PATCH 136/187] small correction/simplification of the linking to LAMMPS library examples --- doc/src/Build_link.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index d1234f4261..365decd54d 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -52,7 +52,7 @@ link the coupled executable are then: .. code-block:: bash mpicc -c -O $(pkgconf liblammps --cflags) caller.c - mpicxx -o caller caller.o -$(pkgconf --libs) + mpicxx -o caller caller.o -$(pkgconf liblammps --libs) *Traditional make*\ : @@ -100,7 +100,7 @@ change to: .. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c - g++ -o caller caller.o -L${HOME}/lammps/src/../lib/poems \ + g++ -o caller caller.o -L${HOME}/lammps/lib/poems \ -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps -lpoems -lmpi_stubs Note, that you need to link with "g++" instead of "gcc", since LAMMPS From 7acba4584dc5cb83fd7d4ee58f1173ed431414dd Mon Sep 17 00:00:00 2001 From: pmla Date: Tue, 25 Feb 2020 18:05:36 +0100 Subject: [PATCH 137/187] added group2ID --- doc/src/compute_ptm_atom.rst | 7 ++++--- src/USER-PTM/compute_ptm_atom.cpp | 19 ++++++++++++++----- src/USER-PTM/compute_ptm_atom.h | 1 + 3 files changed, 19 insertions(+), 8 deletions(-) diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index 1b5066e473..806b11d040 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -9,12 +9,13 @@ Syntax .. parsed-literal:: - compute ID group-ID ptm/atom structures threshold + compute ID group-ID ptm/atom structures threshold group2-ID * ID, group-ID are documented in :doc:`compute ` command * ptm/atom = style name of this compute command * structures = structure types to search for * threshold = lattice distortion threshold (RMSD) +* group2-ID determines which group are used for neighbor selection (optional, default "all") Examples """""""" @@ -22,8 +23,8 @@ Examples .. parsed-literal:: - compute 1 all ptm/atom default 0.1 - compute 1 all ptm/atom fcc-hcp-dcub-dhex 0.15 + compute 1 all ptm/atom default 0.1 all + compute 1 all ptm/atom fcc-hcp-dcub-dhex 0.15 all compute 1 all ptm/atom all 0 Description diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 5c20467a9f..8a64e5c29d 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -33,6 +33,7 @@ under #include "neigh_request.h" #include "neighbor.h" #include "update.h" +#include "group.h" #include "ptm_functions.h" @@ -61,7 +62,7 @@ static const char cite_user_ptm_package[] = ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(NULL), output(NULL) { - if (narg != 5) + if (narg < 5) error->all(FLERR, "Illegal compute ptm/atom command"); char *structures = arg[3]; @@ -122,6 +123,14 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) if (rmsd_threshold == 0) rmsd_threshold = INFINITY; + char* group_name = (char *)"all"; + if (narg > 5) { + group_name = arg[5]; + } + int igroup = group->find(group_name); + if (igroup == -1) error->all(FLERR,"Could not find fix group ID"); + group2bit = group->bitmask[igroup]; + peratom_flag = 1; size_peratom_cols = NUM_COLUMNS; create_attribute = 1; @@ -169,7 +178,7 @@ typedef struct int *ilist; int nlocal; int *mask; - int groupbit; + int group2bit; } ptmnbrdata_t; @@ -187,7 +196,7 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, { ptmnbrdata_t* data = (ptmnbrdata_t*)vdata; int *mask = data->mask; - int groupbit = data->groupbit; + int group2bit = data->group2bit; double **x = data->x; double *pos = x[atom_index]; @@ -207,7 +216,7 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, for (int jj = 0; jj < jnum; jj++) { int j = jlist[jj]; - if (!(mask[j] & groupbit)) + if (!(mask[j] & group2bit)) continue; j &= NEIGHMASK; @@ -272,7 +281,7 @@ void ComputePTMAtom::compute_peratom() { double **x = atom->x; int *mask = atom->mask; - ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, groupbit}; + ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, group2bit}; for (int ii = 0; ii < inum; ii++) { diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 586d7a44cd..d7373a0763 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -39,6 +39,7 @@ class ComputePTMAtom : public Compute { double rmsd_threshold; class NeighList *list; double **output; + int group2bit; }; } From 1fc4dc151f977bda94311ced6e0a49b1037c5db5 Mon Sep 17 00:00:00 2001 From: pmla Date: Tue, 25 Feb 2020 18:11:31 +0100 Subject: [PATCH 138/187] typo --- doc/src/compute_ptm_atom.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index 806b11d040..f4493e34d2 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -15,7 +15,7 @@ Syntax * ptm/atom = style name of this compute command * structures = structure types to search for * threshold = lattice distortion threshold (RMSD) -* group2-ID determines which group are used for neighbor selection (optional, default "all") +* group2-ID determines which groups are used for neighbor selection (optional, default "all") Examples """""""" From eb51511ddfb3a93d3137cba0a472d28e41212e28 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Feb 2020 10:48:00 -0700 Subject: [PATCH 139/187] Change compute entropy/atom to use occasional neigh list --- src/USER-MISC/compute_entropy_atom.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index 00f7e6dc8b..7d7a7d20cd 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -141,7 +141,7 @@ void ComputeEntropyAtom::init() neighbor->requests[irequest]->compute = 1; neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 0; + neighbor->requests[irequest]->occasional = 1; if (avg_flag) { // need a full neighbor list with neighbors of the ghost atoms neighbor->requests[irequest]->ghost = 1; @@ -196,7 +196,11 @@ void ComputeEntropyAtom::compute_peratom() } } - inum = list->inum + list->gnum; + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum + list->gnum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; From 4180b4a7d6eeab710d132ff7ed2e19fd95ebd3cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 19:07:49 +0100 Subject: [PATCH 140/187] add example to COUPLE folder demonstrating loading LAMMPS as a plugin. --- examples/COUPLE/plugin/README | 70 +++++ examples/COUPLE/plugin/in.lj | 25 ++ examples/COUPLE/plugin/liblammpsplugin.c | 99 +++++++ examples/COUPLE/plugin/liblammpsplugin.h | 126 +++++++++ examples/COUPLE/plugin/log.simple.plugin.1 | 294 ++++++++++++++++++++ examples/COUPLE/plugin/log.simple.plugin.4 | 296 +++++++++++++++++++++ examples/COUPLE/plugin/simple.c | 175 ++++++++++++ src/library.h | 4 + 8 files changed, 1089 insertions(+) create mode 100644 examples/COUPLE/plugin/README create mode 100644 examples/COUPLE/plugin/in.lj create mode 100644 examples/COUPLE/plugin/liblammpsplugin.c create mode 100644 examples/COUPLE/plugin/liblammpsplugin.h create mode 100644 examples/COUPLE/plugin/log.simple.plugin.1 create mode 100644 examples/COUPLE/plugin/log.simple.plugin.4 create mode 100644 examples/COUPLE/plugin/simple.c diff --git a/examples/COUPLE/plugin/README b/examples/COUPLE/plugin/README new file mode 100644 index 0000000000..7075689d6f --- /dev/null +++ b/examples/COUPLE/plugin/README @@ -0,0 +1,70 @@ +This directory has a simple C code that shows how +LAMMPS can be linked to a driver application as a library. The purpose +is to illustrate how another code could perform computations while +using LAMMPS to perform MD on all or a subset of the processors, or +how an umbrella code or script could call both LAMMPS and some other +code to perform a coupled calculation. + +simple.c is the C driver +liblammpsplugin.c is the LAMMPS library plugin loader + +The 3 codes do the same thing, so you can compare them to see how to +drive LAMMPS from each language. See lammps/python/example/simple.py +to do something similar from Python. The Fortran driver requires an +additional wrapper library that interfaces the C interface of the +LAMMPS library to Fortran and also translates the MPI communicator +from Fortran to C. + +First build LAMMPS as a library (see examples/COUPLE/README), e.g. + +cd $HOME/lammps/src +make mode=shlib mpi + +or + +cd $HOME/lammps +mkdir build-shared +cd build-shared +cmake -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on ../cmake +make + +You can then build any of the driver codes with compile lines like +these, which include paths to the LAMMPS library interface, and +linking with FFTW (only needed if you built LAMMPS as a library with +its PPPM solver). + +mpicc -c simple.c +mpicc simple.o -llammps -lfftw -o simpleC + + +You then run simpleC on a parallel machine +on some number of processors Q with 3 arguments: + +% mpirun -np Q simpleC P in.lj $HOME/lammps/src/liblammps.so + +or + +% mpirun -np Q simpleC P in.lj $HOME/lammps/build-shared/liblammps.so + +P is the number of procs you want LAMMPS to run on (must be <= Q) and +in.lj is a LAMMPS input script and the last argument is the path to +the LAMMPS shared library. This either has to be an absolute path, or +liblammps.so has to be in a folder that is included in the environment +variable LD_LIBRARY_PATH so it will be found by the dynamic object loader. + +The driver will launch LAMMPS on P procs, read the input script a line +at a time, and pass each command line to LAMMPS. The final line of +the script is a "run" command, so LAMMPS will run the problem. + +The driver then requests all the atom coordinates from LAMMPS, moves +one of the atoms a small amount "epsilon", passes the coordinates back +to LAMMPS, and runs LAMMPS again. If you look at the output, you +should see a small energy change between runs, due to the moved atom. + +The C driver is calling C-style routines in the src/library.cpp file +of LAMMPS through the function pointers in the liblammpsplugin_t struct. +This has the benefit that your binary is not linked to liblammps.so directly +and thus you can change the name of the shared library (e.g. to have +different variants compiled, or to load a different LAMMPS versions without +having to update your executable). + diff --git a/examples/COUPLE/plugin/in.lj b/examples/COUPLE/plugin/in.lj new file mode 100644 index 0000000000..3dc80bdfea --- /dev/null +++ b/examples/COUPLE/plugin/in.lj @@ -0,0 +1,25 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic +atom_modify map array + +lattice fcc 0.8442 +region box block 0 4 0 4 0 4 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +variable fx atom fx + +run 10 diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c new file mode 100644 index 0000000000..a66d87dfcc --- /dev/null +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -0,0 +1,99 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* + Variant of the C style library interface to LAMMPS + that uses a shared library and dynamically opens it, + so this can be used as a prototype code to integrate + a LAMMPS plugin to some other software. +*/ + +#include "library.h" +#include "liblammpsplugin.h" +#include +#include + +liblammpsplugin_t *liblammpsplugin_load(const char *lib) +{ + liblammpsplugin_t *lmp; + void *handle; + + if (lib == NULL) return NULL; + handle = dlopen(lib,RTLD_NOW|RTLD_GLOBAL); + if (handle == NULL) return NULL; + + lmp = (liblammpsplugin_t *) malloc(sizeof(liblammpsplugin_t)); + lmp->handle = handle; + +#define ADDSYM(symbol) lmp->symbol = dlsym(handle,"lammps_" #symbol) + ADDSYM(open); + ADDSYM(open_no_mpi); + ADDSYM(close); + ADDSYM(version); + ADDSYM(file); + ADDSYM(command); + ADDSYM(commands_list); + ADDSYM(commands_string); + ADDSYM(free); + ADDSYM(extract_setting); + ADDSYM(extract_global); + ADDSYM(extract_box); + ADDSYM(extract_atom); + ADDSYM(extract_compute); + ADDSYM(extract_fix); + ADDSYM(extract_variable); + + ADDSYM(get_thermo); + ADDSYM(get_natoms); + + ADDSYM(set_variable); + ADDSYM(reset_box); + + ADDSYM(gather_atoms); + ADDSYM(gather_atoms_concat); + ADDSYM(gather_atoms_subset); + ADDSYM(scatter_atoms); + ADDSYM(scatter_atoms_subset); + + ADDSYM(set_fix_external_callback); + + ADDSYM(config_has_package); + ADDSYM(config_package_count); + ADDSYM(config_package_name); + ADDSYM(config_has_gzip_support); + ADDSYM(config_has_png_support); + ADDSYM(config_has_jpeg_support); + ADDSYM(config_has_ffmpeg_support); + ADDSYM(config_has_exceptions); + ADDSYM(create_atoms); +#ifdef LAMMPS_EXCEPTIONS + lmp->has_exceptions = 1; + ADDSYM(has_error); + ADDSYM(get_last_error_message); +#else + lmp->has_exceptions = 0; + lmp->has_error = NULL; + lmp->get_last_error_message = NULL; +#endif + return lmp; +} + +int liblammpsplugin_release(liblammpsplugin_t *lmp) +{ + if (lmp == NULL) return 1; + if (lmp->handle == NULL) return 2; + + dlclose(lmp->handle); + free((void *)lmp); + return 0; +} diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h new file mode 100644 index 0000000000..83d0dfa557 --- /dev/null +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -0,0 +1,126 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#ifndef LIBLAMMPSPLUGIN_H +#define LIBLAMMPSPLUGIN_H +/* + Variant of the C style library interface to LAMMPS + that uses a shared library and dynamically opens it, + so this can be used as a prototype code to integrate + a LAMMPS plugin to some other software. +*/ + +/* + * Follow the behavior of regular LAMMPS compilation and assume + * -DLAMMPS_SMALLBIG when no define is set. + */ +#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL) +#define LAMMPS_SMALLBIG +#endif + +#include +#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG) +#include /* for int64_t */ +#endif + +#ifdef __cplusplus +extern "C" { +#endif + +#if defined(LAMMPS_BIGBIG) +typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); +#elif defined(LAMMPS_SMALLBIG) +typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **); +#else +typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); +#endif + + +struct _liblammpsplugin { + int abiversion; + int has_exceptions; + void *handle; + void (*open)(int, char **, MPI_Comm, void **); + void (*open_no_mpi)(int, char **, void **); + void (*close)(void *); + int (*version)(void *); + void (*file)(void *, char *); + char *(*command)(void *, char *); + void (*commands_list)(void *, int, char **); + void (*commands_string)(void *, char *); + void (*free)(void *); + int (*extract_setting)(void *, char *); + void *(*extract_global)(void *, char *); + void (*extract_box)(void *, double *, double *, + double *, double *, double *, int *, int *); + void *(*extract_atom)(void *, char *); + void *(*extract_compute)(void *, char *, int, int); + void *(*extract_fix)(void *, char *, int, int, int, int); + void *(*extract_variable)(void *, char *, char *); + + double (*get_thermo)(void *, char *); + int (*get_natoms)(void *); + + int (*set_variable)(void *, char *, char *); + void (*reset_box)(void *, double *, double *, double, double, double); + + void (*gather_atoms)(void *, char *, int, int, void *); + void (*gather_atoms_concat)(void *, char *, int, int, void *); + void (*gather_atoms_subset)(void *, char *, int, int, int, int *, void *); + void (*scatter_atoms)(void *, char *, int, int, void *); + void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *); + + void (*set_fix_external_callback)(void *, char *, FixExternalFnPtr, void*); + + int (*config_has_package)(char * package_name); + int (*config_package_count)(); + int (*config_package_name)(int index, char * buffer, int max_size); + int (*config_has_gzip_support)(); + int (*config_has_png_support)(); + int (*config_has_jpeg_support)(); + int (*config_has_ffmpeg_support)(); + int (*config_has_exceptions)(); + + int (*find_pair_neighlist)(void* ptr, char * style, int exact, int nsub, int request); + int (*find_fix_neighlist)(void* ptr, char * id, int request); + int (*find_compute_neighlist)(void* ptr, char * id, int request); + int (*neighlist_num_elements)(void* ptr, int idx); + void (*neighlist_element_neighbors)(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors); + +// lammps_create_atoms() takes tagint and imageint as args +// ifdef insures they are compatible with rest of LAMMPS +// caller must match to how LAMMPS library is built + +#ifdef LAMMPS_BIGBIG + void (*create_atoms)(void *, int, int64_t *, int *, + double *, double *, int64_t *, int); +#else + void (*create_atoms)(void *, int, int *, int *, + double *, double *, int *, int); +#endif + + int (*has_error)(void *); + int (*get_last_error_message)(void *, char *, int); +}; + +typedef struct _liblammpsplugin liblammpsplugin_t; + +liblammpsplugin_t *liblammpsplugin_load(const char *); +int liblammpsplugin_release(liblammpsplugin_t *); + +#undef LAMMPS +#ifdef __cplusplus +} +#endif + +#endif diff --git a/examples/COUPLE/plugin/log.simple.plugin.1 b/examples/COUPLE/plugin/log.simple.plugin.1 new file mode 100644 index 0000000000..ba4be378f4 --- /dev/null +++ b/examples/COUPLE/plugin/log.simple.plugin.1 @@ -0,0 +1,294 @@ +LAMMPS (18 Feb 2020) +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838) + 1 by 1 by 1 MPI processor grid +Created 256 atoms + create_atoms CPU = 0.000297844 secs +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6218056 -5.0244179 + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 +Loop time of 0.00164276 on 1 procs for 10 steps with 256 atoms + +Performance: 2629719.113 tau/day, 6087.313 timesteps/s +93.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 91.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.045e-05 | 8.045e-05 | 8.045e-05 | 0.0 | 4.90 +Output | 1.1399e-05 | 1.1399e-05 | 1.1399e-05 | 0.0 | 0.69 +Modify | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 | 0.0 | 2.28 +Other | | 1.789e-05 | | | 1.09 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9984 ave 9984 max 9984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9984 +Ave neighs/atom = 39 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 10 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 + 20 0.6239063 -5.557644 0 -4.6254403 0.97451173 +Loop time of 0.00199768 on 1 procs for 10 steps with 256 atoms + +Performance: 2162504.180 tau/day, 5005.797 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 92.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.9768e-05 | 7.9768e-05 | 7.9768e-05 | 0.0 | 3.99 +Output | 1.1433e-05 | 1.1433e-05 | 1.1433e-05 | 0.0 | 0.57 +Modify | 3.6904e-05 | 3.6904e-05 | 3.6904e-05 | 0.0 | 1.85 +Other | | 1.773e-05 | | | 0.89 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9952 ave 9952 max 9952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9952 +Ave neighs/atom = 38.875 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 20 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 +Loop time of 0.000304321 on 1 procs for 1 steps with 256 atoms + +Performance: 1419553.695 tau/day, 3286.004 timesteps/s +98.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00027815 | 0.00027815 | 0.00027815 | 0.0 | 91.40 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.321e-06 | 8.321e-06 | 8.321e-06 | 0.0 | 2.73 +Output | 1.0513e-05 | 1.0513e-05 | 1.0513e-05 | 0.0 | 3.45 +Modify | 3.968e-06 | 3.968e-06 | 3.968e-06 | 0.0 | 1.30 +Other | | 3.365e-06 | | | 1.11 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9705 ave 9705 max 9705 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Neighbor list builds = 0 +Dangerous builds not checked +Force on 1 atom via extract_atom: 26.9581 +Force on 1 atom via extract_variable: 26.9581 +Setting up Verlet run ... + Unit style : lj + Current step : 21 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 + 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 +Loop time of 0.00196027 on 1 procs for 10 steps with 256 atoms + +Performance: 2203779.175 tau/day, 5101.341 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 92.57 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.0268e-05 | 8.0268e-05 | 8.0268e-05 | 0.0 | 4.09 +Output | 1.0973e-05 | 1.0973e-05 | 1.0973e-05 | 0.0 | 0.56 +Modify | 3.6913e-05 | 3.6913e-05 | 3.6913e-05 | 0.0 | 1.88 +Other | | 1.756e-05 | | | 0.90 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9688 ave 9688 max 9688 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9688 +Ave neighs/atom = 37.8438 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 31 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 + 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 +Loop time of 0.00433063 on 1 procs for 20 steps with 256 atoms + +Performance: 1995088.941 tau/day, 4618.261 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 81.10 +Neigh | 0.00050258 | 0.00050258 | 0.00050258 | 0.0 | 11.61 +Comm | 0.00019444 | 0.00019444 | 0.00019444 | 0.0 | 4.49 +Output | 1.2092e-05 | 1.2092e-05 | 1.2092e-05 | 0.0 | 0.28 +Modify | 7.2917e-05 | 7.2917e-05 | 7.2917e-05 | 0.0 | 1.68 +Other | | 3.647e-05 | | | 0.84 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1421 ave 1421 max 1421 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9700 ave 9700 max 9700 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9700 +Ave neighs/atom = 37.8906 +Neighbor list builds = 1 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 51 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 + 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 +Loop time of 0.00196567 on 1 procs for 10 steps with 256 atoms + +Performance: 2197727.285 tau/day, 5087.332 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 92.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.8285e-05 | 7.8285e-05 | 7.8285e-05 | 0.0 | 3.98 +Output | 1.0862e-05 | 1.0862e-05 | 1.0862e-05 | 0.0 | 0.55 +Modify | 3.6719e-05 | 3.6719e-05 | 3.6719e-05 | 0.0 | 1.87 +Other | | 1.764e-05 | | | 0.90 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1421 ave 1421 max 1421 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9700 ave 9700 max 9700 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9700 +Ave neighs/atom = 37.8906 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 61 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 + 81 0.77743907 -5.7735004 0 -4.6118971 0.090822641 +Loop time of 0.00430528 on 1 procs for 20 steps with 256 atoms + +Performance: 2006838.581 tau/day, 4645.460 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 81.13 +Neigh | 0.00050437 | 0.00050437 | 0.00050437 | 0.0 | 11.72 +Comm | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 4.34 +Output | 1.1699e-05 | 1.1699e-05 | 1.1699e-05 | 0.0 | 0.27 +Modify | 7.3308e-05 | 7.3308e-05 | 7.3308e-05 | 0.0 | 1.70 +Other | | 3.604e-05 | | | 0.84 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1405 ave 1405 max 1405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9701 ave 9701 max 9701 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9701 +Ave neighs/atom = 37.8945 +Neighbor list builds = 1 +Dangerous builds not checked +Deleted 256 atoms, new total = 0 +Setting up Verlet run ... + Unit style : lj + Current step : 81 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes +Step Temp E_pair E_mol TotEng Press + 81 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 91 0.75393007 -5.7375259 0 -4.6110484 0.39357367 +Loop time of 0.00195843 on 1 procs for 10 steps with 256 atoms + +Performance: 2205851.941 tau/day, 5106.139 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018143 | 0.0018143 | 0.0018143 | 0.0 | 92.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.8608e-05 | 7.8608e-05 | 7.8608e-05 | 0.0 | 4.01 +Output | 1.0786e-05 | 1.0786e-05 | 1.0786e-05 | 0.0 | 0.55 +Modify | 3.7106e-05 | 3.7106e-05 | 3.7106e-05 | 0.0 | 1.89 +Other | | 1.762e-05 | | | 0.90 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9705 ave 9705 max 9705 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Neighbor list builds = 0 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/COUPLE/plugin/log.simple.plugin.4 b/examples/COUPLE/plugin/log.simple.plugin.4 new file mode 100644 index 0000000000..d76719dd7c --- /dev/null +++ b/examples/COUPLE/plugin/log.simple.plugin.4 @@ -0,0 +1,296 @@ +LAMMPS (18 Feb 2020) +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838) + 1 by 1 by 2 MPI processor grid +Created 256 atoms + create_atoms CPU = 0.000265157 secs +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6218056 -5.0244179 + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 +Loop time of 0.00115264 on 2 procs for 10 steps with 256 atoms + +Performance: 3747912.946 tau/day, 8675.724 timesteps/s +94.5% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00074885 | 0.00075021 | 0.00075156 | 0.0 | 65.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00031829 | 0.00031943 | 0.00032056 | 0.0 | 27.71 +Output | 9.306e-06 | 2.6673e-05 | 4.4041e-05 | 0.0 | 2.31 +Modify | 2.0684e-05 | 2.0891e-05 | 2.1098e-05 | 0.0 | 1.81 +Other | | 3.544e-05 | | | 3.07 + +Nlocal: 128 ave 128 max 128 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 1109 ave 1109 max 1109 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Neighs: 4992 ave 4992 max 4992 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9984 +Ave neighs/atom = 39 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 10 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 + 20 0.6239063 -5.557644 0 -4.6254403 0.97451173 +Loop time of 0.00120443 on 2 procs for 10 steps with 256 atoms + +Performance: 3586761.860 tau/day, 8302.689 timesteps/s +95.5% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00087798 | 0.00091359 | 0.0009492 | 0.0 | 75.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00016739 | 0.00020368 | 0.00023997 | 0.0 | 16.91 +Output | 1.0124e-05 | 3.0513e-05 | 5.0901e-05 | 0.0 | 2.53 +Modify | 1.89e-05 | 1.9812e-05 | 2.0725e-05 | 0.0 | 1.64 +Other | | 3.683e-05 | | | 3.06 + +Nlocal: 128 ave 134 max 122 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1109 ave 1115 max 1103 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4976 ave 5205 max 4747 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9952 +Ave neighs/atom = 38.875 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 20 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 +Loop time of 0.000206062 on 2 procs for 1 steps with 256 atoms + +Performance: 2096456.406 tau/day, 4852.908 timesteps/s +94.1% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00012947 | 0.00013524 | 0.00014101 | 0.0 | 65.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.858e-05 | 2.4113e-05 | 2.9647e-05 | 0.0 | 11.70 +Output | 8.699e-06 | 2.4204e-05 | 3.9708e-05 | 0.0 | 11.75 +Modify | 2.34e-06 | 2.3705e-06 | 2.401e-06 | 0.0 | 1.15 +Other | | 2.013e-05 | | | 9.77 + +Nlocal: 128 ave 135 max 121 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1109 ave 1116 max 1102 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4852.5 ave 5106 max 4599 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Force on 1 atom via extract_atom: -18.109 +Force on 1 atom via extract_variable: -18.109 +Neighbor list builds = 0 +Dangerous builds not checked +Force on 1 atom via extract_atom: 26.9581 +Force on 1 atom via extract_variable: 26.9581 +Setting up Verlet run ... + Unit style : lj + Current step : 21 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 + 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 +Loop time of 0.00119048 on 2 procs for 10 steps with 256 atoms + +Performance: 3628802.105 tau/day, 8400.005 timesteps/s +98.0% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00085276 | 0.00089699 | 0.00094123 | 0.0 | 75.35 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00016896 | 0.00021444 | 0.00025992 | 0.0 | 18.01 +Output | 9.413e-06 | 2.5939e-05 | 4.2465e-05 | 0.0 | 2.18 +Modify | 1.8977e-05 | 2.0009e-05 | 2.1042e-05 | 0.0 | 1.68 +Other | | 3.31e-05 | | | 2.78 + +Nlocal: 128 ave 135 max 121 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1109 ave 1116 max 1102 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4844 ave 5096 max 4592 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9688 +Ave neighs/atom = 37.8438 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 31 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 31 0.7494946 -5.7306417 0 -4.6107913 0.41043597 + 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 +Loop time of 0.00252603 on 2 procs for 20 steps with 256 atoms + +Performance: 3420382.192 tau/day, 7917.551 timesteps/s +99.2% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0016245 | 0.0017014 | 0.0017784 | 0.2 | 67.36 +Neigh | 0.00025359 | 0.0002563 | 0.00025901 | 0.0 | 10.15 +Comm | 0.00036863 | 0.00045124 | 0.00053385 | 0.0 | 17.86 +Output | 9.839e-06 | 2.8031e-05 | 4.6223e-05 | 0.0 | 1.11 +Modify | 3.7027e-05 | 3.9545e-05 | 4.2063e-05 | 0.0 | 1.57 +Other | | 4.948e-05 | | | 1.96 + +Nlocal: 128 ave 132 max 124 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1100 ave 1101 max 1099 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4850 ave 4953 max 4747 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9700 +Ave neighs/atom = 37.8906 +Neighbor list builds = 1 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 51 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 51 0.71349216 -5.6772387 0 -4.6111811 0.52117681 + 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 +Loop time of 0.00115444 on 2 procs for 10 steps with 256 atoms + +Performance: 3742065.976 tau/day, 8662.190 timesteps/s +96.5% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00087346 | 0.00089311 | 0.00091275 | 0.0 | 77.36 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00016192 | 0.0001823 | 0.00020269 | 0.0 | 15.79 +Output | 9.49e-06 | 2.6234e-05 | 4.2978e-05 | 0.0 | 2.27 +Modify | 1.9095e-05 | 1.9843e-05 | 2.0591e-05 | 0.0 | 1.72 +Other | | 3.296e-05 | | | 2.85 + +Nlocal: 128 ave 132 max 124 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1100 ave 1101 max 1099 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4850 ave 4953 max 4747 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9700 +Ave neighs/atom = 37.8906 +Neighbor list builds = 0 +Dangerous builds not checked +Setting up Verlet run ... + Unit style : lj + Current step : 61 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 61 0.78045421 -5.7781094 0 -4.6120011 0.093808941 + 81 0.77743907 -5.7735004 0 -4.6118971 0.090822641 +Loop time of 0.00244325 on 2 procs for 20 steps with 256 atoms + +Performance: 3536279.919 tau/day, 8185.833 timesteps/s +99.0% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0016916 | 0.0017038 | 0.001716 | 0.0 | 69.73 +Neigh | 0.00025229 | 0.00025512 | 0.00025795 | 0.0 | 10.44 +Comm | 0.00035772 | 0.00036918 | 0.00038064 | 0.0 | 15.11 +Output | 1.0858e-05 | 2.7875e-05 | 4.4891e-05 | 0.0 | 1.14 +Modify | 3.817e-05 | 3.9325e-05 | 4.048e-05 | 0.0 | 1.61 +Other | | 4.796e-05 | | | 1.96 + +Nlocal: 128 ave 128 max 128 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 1088.5 ave 1092 max 1085 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4850.5 ave 4851 max 4850 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9701 +Ave neighs/atom = 37.8945 +Neighbor list builds = 1 +Dangerous builds not checked +Deleted 256 atoms, new total = 0 +Setting up Verlet run ... + Unit style : lj + Current step : 81 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes +Step Temp E_pair E_mol TotEng Press + 81 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 91 0.75393007 -5.7375259 0 -4.6110484 0.39357367 +Loop time of 0.00118092 on 2 procs for 10 steps with 256 atoms + +Performance: 3658158.625 tau/day, 8467.960 timesteps/s +98.6% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0008476 | 0.00089265 | 0.00093771 | 0.0 | 75.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00016335 | 0.00020946 | 0.00025557 | 0.0 | 17.74 +Output | 8.87e-06 | 2.5733e-05 | 4.2595e-05 | 0.0 | 2.18 +Modify | 1.8755e-05 | 1.9814e-05 | 2.0872e-05 | 0.0 | 1.68 +Other | | 3.326e-05 | | | 2.82 + +Nlocal: 128 ave 135 max 121 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1109 ave 1116 max 1102 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 4852.5 ave 5106 max 4599 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Neighbor list builds = 0 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c new file mode 100644 index 0000000000..541e4fd432 --- /dev/null +++ b/examples/COUPLE/plugin/simple.c @@ -0,0 +1,175 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + www.cs.sandia.gov/~sjplimp/lammps.html + Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + + 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. +------------------------------------------------------------------------- */ + +/* c_driver = simple example of how an umbrella program + can invoke LAMMPS as a library on some subset of procs + Syntax: simpleC P in.lammps + P = # of procs to run LAMMPS on + must be <= # of procs the driver code itself runs on + in.lammps = LAMMPS input script + See README for compilation instructions */ + +#include +#include +#include +#include +#include "liblammpsplugin.h" /* this is the include for the plugin loader */ + +int main(int narg, char **arg) +{ + int n,me,nprocs; + int nprocs_lammps, lammps; + char line[1024]; + MPI_Comm comm_lammps; + FILE *fp = NULL; + liblammpsplugin_t *plugin = NULL; + void *lmp = NULL; + double *x = NULL; + double *v = NULL; + char *strtwo; + char *cmds[2]; + int *type = NULL; + + /* setup MPI and various communicators + driver runs on all procs in MPI_COMM_WORLD + comm_lammps only has 1st P procs (could be all or any subset) */ + + MPI_Init(&narg,&arg); + + if (narg != 4) { + printf("Syntax: simpleC P in.lammps /path/to/liblammps.so\n"); + exit(1); + } + + MPI_Comm_rank(MPI_COMM_WORLD,&me); + MPI_Comm_size(MPI_COMM_WORLD,&nprocs); + + nprocs_lammps = atoi(arg[1]); + if (nprocs_lammps > nprocs) { + if (me == 0) + printf("ERROR: LAMMPS cannot use more procs than available\n"); + MPI_Abort(MPI_COMM_WORLD,1); + } + + if (me < nprocs_lammps) lammps = 1; + else lammps = MPI_UNDEFINED; + MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps); + + /* open LAMMPS input script */ + + if (me == 0) { + fp = fopen(arg[2],"r"); + if (fp == NULL) { + printf("ERROR: Could not open LAMMPS input script\n"); + MPI_Abort(MPI_COMM_WORLD,1); + } + } + + /* run the input script thru LAMMPS one line at a time until end-of-file + driver proc 0 reads a line, Bcasts it to all procs + (could just send it to proc 0 of comm_lammps and let it Bcast) + all LAMMPS procs call lammps_command() on the line */ + + if (lammps == 1) { + plugin = liblammpsplugin_load(arg[3]); + if (plugin == NULL) { + if (me == 0) printf("ERROR: Could not load shared LAMMPS library\n"); + MPI_Abort(MPI_COMM_WORLD,1); + } + } + if (lammps == 1) plugin->open(0,NULL,comm_lammps,&lmp); + + while (1) { + if (me == 0) { + if (fgets(line,1024,fp) == NULL) n = 0; + else n = strlen(line) + 1; + if (n == 0) fclose(fp); + } + MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD); + if (n == 0) break; + MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD); + if (lammps == 1) plugin->command(lmp,line); + } + + /* run 10 more steps + get coords from LAMMPS + change coords of 1st atom + put coords back into LAMMPS + run a single step with changed coords */ + + if (lammps == 1) { + plugin->command(lmp,"run 10"); + + int natoms = plugin->get_natoms(lmp); + x = (double *) malloc(3*natoms*sizeof(double)); + plugin->gather_atoms(lmp,"x",1,3,x); + v = (double *) malloc(3*natoms*sizeof(double)); + plugin->gather_atoms(lmp,"v",1,3,v); + double epsilon = 0.1; + x[0] += epsilon; + plugin->scatter_atoms(lmp,"x",1,3,x); + + plugin->command(lmp,"run 1"); + } + + // extract force on single atom two different ways + + if (lammps == 1) { + double **f = (double **) plugin->extract_atom(lmp,"f"); + printf("Force on 1 atom via extract_atom: %g\n",f[0][0]); + + double *fx = (double *) plugin->extract_variable(lmp,"fx","all"); + printf("Force on 1 atom via extract_variable: %g\n",fx[0]); + } + + /* use commands_string() and commands_list() to invoke more commands */ + + strtwo = (char *)"run 10\nrun 20"; + if (lammps == 1) plugin->commands_string(lmp,strtwo); + + cmds[0] = (char *)"run 10"; + cmds[1] = (char *)"run 20"; + if (lammps == 1) plugin->commands_list(lmp,2,cmds); + + /* delete all atoms + create_atoms() to create new ones with old coords, vels + initial thermo should be same as step 20 */ + + if (lammps == 1) { + int natoms = plugin->get_natoms(lmp); + type = (int *) malloc(natoms*sizeof(double)); + int i; + for (i = 0; i < natoms; i++) type[i] = 1; + + plugin->command(lmp,"delete_atoms group all"); + plugin->create_atoms(lmp,natoms,NULL,type,x,v,NULL,0); + plugin->command(lmp,"run 10"); + } + + if (x) free(x); + if (v) free(v); + if (type) free(type); + + // close down LAMMPS + + if (lammps == 1) { + plugin->close(lmp); + liblammpsplugin_release(plugin); + } + + /* close down MPI */ + + if (lammps == 1) MPI_Comm_free(&comm_lammps); + MPI_Barrier(MPI_COMM_WORLD); + MPI_Finalize(); +} diff --git a/src/library.h b/src/library.h index 9e6c4f45f8..2076371316 100644 --- a/src/library.h +++ b/src/library.h @@ -11,6 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#ifndef LAMMPS_LIBRARY_H +#define LAMMPS_LIBRARY_H + /* C or Fortran style library interface to LAMMPS new LAMMPS-specific functions can be added @@ -114,6 +117,7 @@ int lammps_get_last_error_message(void *, char *, int); } #endif +#endif /* LAMMPS_LIBRARY_H */ /* ERROR/WARNING messages: E: Library error: issuing LAMMPS command during run From e87b3a21c2a4704ac69e3628bf028f8deb34c0c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Feb 2020 14:10:55 -0500 Subject: [PATCH 141/187] complete documentation for LAMMPS plugin coupling example --- doc/src/Howto_couple.rst | 2 ++ examples/COUPLE/README | 1 + examples/COUPLE/plugin/README | 39 ++++++++++++++--------------------- 3 files changed, 19 insertions(+), 23 deletions(-) diff --git a/doc/src/Howto_couple.rst b/doc/src/Howto_couple.rst index 849415a0e3..a46bb3f2f2 100644 --- a/doc/src/Howto_couple.rst +++ b/doc/src/Howto_couple.rst @@ -70,6 +70,8 @@ examples/COUPLE/README for more details: * simple: simple driver programs in C++ and C which invoke LAMMPS as a library +* plugin: simple driver program in C which invokes LAMMPS as a plugin + from a shared library. * lammps\_quest: coupling of LAMMPS and `Quest `_, to run classical MD with quantum forces calculated by a density functional code * lammps\_spparks: coupling of LAMMPS and `SPPARKS `_, to couple diff --git a/examples/COUPLE/README b/examples/COUPLE/README index 05b38335fb..5a9f297b0f 100644 --- a/examples/COUPLE/README +++ b/examples/COUPLE/README @@ -27,6 +27,7 @@ These are the sub-directories included in this directory: simple simple example of driver code calling LAMMPS as a lib multiple example of driver code calling multiple instances of LAMMPS +plugin example for loading LAMMPS at runtime from a shared library lammps_mc client/server coupling of Monte Carlo client with LAMMPS server for energy evaluation lammps_nwchem client/server coupling of LAMMPS client with diff --git a/examples/COUPLE/plugin/README b/examples/COUPLE/plugin/README index 7075689d6f..b035ed3c0e 100644 --- a/examples/COUPLE/plugin/README +++ b/examples/COUPLE/plugin/README @@ -1,21 +1,22 @@ -This directory has a simple C code that shows how -LAMMPS can be linked to a driver application as a library. The purpose -is to illustrate how another code could perform computations while -using LAMMPS to perform MD on all or a subset of the processors, or -how an umbrella code or script could call both LAMMPS and some other -code to perform a coupled calculation. +This directory has a simple C code that shows how LAMMPS can be included +in an application as a shared library loaded at runtime. The code is +essentially the same as in the "simple" example that links to LAMMPS +either with a static or shared library. The purpose is to illustrate +how another code could be built without having a LAMMPS library present +and then load the (separately compiled) shared library. simple.c is the C driver liblammpsplugin.c is the LAMMPS library plugin loader -The 3 codes do the same thing, so you can compare them to see how to -drive LAMMPS from each language. See lammps/python/example/simple.py -to do something similar from Python. The Fortran driver requires an -additional wrapper library that interfaces the C interface of the -LAMMPS library to Fortran and also translates the MPI communicator -from Fortran to C. +You can then build the driver executable codes with a compile line +like below. -First build LAMMPS as a library (see examples/COUPLE/README), e.g. +mpicc -c -O -Wall -g -I$HOME/lammps/src liblammpsplugin.c +mpicc -c -O -Wall -g simple.c +mpicc simple.o liblammsplugin.o -ldl -o simpleC + +You also need to build LAMMPS as a shared library +(see examples/COUPLE/README), e.g. cd $HOME/lammps/src make mode=shlib mpi @@ -28,15 +29,6 @@ cd build-shared cmake -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on ../cmake make -You can then build any of the driver codes with compile lines like -these, which include paths to the LAMMPS library interface, and -linking with FFTW (only needed if you built LAMMPS as a library with -its PPPM solver). - -mpicc -c simple.c -mpicc simple.o -llammps -lfftw -o simpleC - - You then run simpleC on a parallel machine on some number of processors Q with 3 arguments: @@ -66,5 +58,6 @@ of LAMMPS through the function pointers in the liblammpsplugin_t struct. This has the benefit that your binary is not linked to liblammps.so directly and thus you can change the name of the shared library (e.g. to have different variants compiled, or to load a different LAMMPS versions without -having to update your executable). +having to update your executable). The shared library still has to be +compatible with the compilation settings the plugin code. From 8e1928aa65c4c7ff5fc69604334782287afce37e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 25 Feb 2020 14:46:22 -0500 Subject: [PATCH 142/187] First batch of index cleanup and code-blocks --- doc/src/change_box.rst | 22 +++--- doc/src/comm_modify.rst | 14 ++-- doc/src/comm_style.rst | 10 +-- doc/src/compute_modify.rst | 10 +-- doc/src/compute_smd_ulsph_num_neighs.rst | 4 +- doc/src/compute_smd_ulsph_strain.rst | 4 +- doc/src/compute_smd_ulsph_strain_rate.rst | 4 +- doc/src/compute_smd_ulsph_stress.rst | 4 +- doc/src/create_atoms.rst | 14 ++-- doc/src/create_bonds.rst | 12 +-- doc/src/create_box.rst | 10 +-- doc/src/delete_atoms.rst | 10 +-- doc/src/delete_bonds.rst | 15 ++-- doc/src/dihedral_charmm.rst | 28 +++---- doc/src/dihedral_class2.rst | 44 +++++------ doc/src/dihedral_coeff.rst | 18 ++--- doc/src/dihedral_cosine_shift_exp.rst | 16 ++-- doc/src/dihedral_fourier.rst | 20 ++--- doc/src/dihedral_harmonic.rst | 24 +++--- doc/src/dihedral_helix.rst | 18 ++--- doc/src/dihedral_hybrid.rst | 12 +-- doc/src/dihedral_multi_harmonic.rst | 16 ++-- doc/src/dihedral_nharmonic.rst | 14 ++-- doc/src/dihedral_none.rst | 10 +-- doc/src/dihedral_opls.rst | 26 +++---- doc/src/dihedral_quadratic.rst | 16 ++-- doc/src/dihedral_spherical.rst | 18 ++--- doc/src/dihedral_style.rst | 10 +-- doc/src/dihedral_table.rst | 14 ++-- doc/src/dihedral_table_cut.rst | 15 ++-- doc/src/dihedral_zero.rst | 13 ++-- doc/src/displace_atoms.rst | 10 +-- doc/src/dump_modify.rst | 34 ++++---- doc/src/dynamical_matrix.rst | 10 +-- doc/src/fix_modify.rst | 12 +-- doc/src/fix_smd_adjust_dt.rst | 10 +-- doc/src/fix_smd_integrate_tlsph.rst | 10 +-- doc/src/fix_smd_integrate_ulsph.rst | 9 +-- doc/src/fix_smd_move_triangulated_surface.rst | 16 ++-- doc/src/fix_smd_wall_surface.rst | 10 +-- doc/src/improper_class2.rst | 30 +++---- doc/src/improper_coeff.rst | 18 ++--- doc/src/improper_cossq.rst | 16 ++-- doc/src/improper_cvff.rst | 18 ++--- doc/src/improper_distance.rst | 14 ++-- doc/src/improper_distharm.rst | 16 ++-- doc/src/improper_fourier.rst | 14 ++-- doc/src/improper_harmonic.rst | 24 +++--- doc/src/improper_hybrid.rst | 10 +-- doc/src/improper_inversion_harmonic.rst | 12 +-- doc/src/improper_none.rst | 10 +-- doc/src/improper_ring.rst | 14 ++-- doc/src/improper_sqdistharm.rst | 16 ++-- doc/src/improper_style.rst | 12 +-- doc/src/improper_umbrella.rst | 18 ++--- doc/src/improper_zero.rst | 14 ++-- doc/src/kim_commands.rst | 78 +++++++++---------- doc/src/kspace_modify.rst | 13 ++-- doc/src/kspace_style.rst | 26 +++---- doc/src/min_modify.rst | 24 +++--- doc/src/min_spin.rst | 24 +++--- doc/src/min_style.rst | 15 ++-- doc/src/neigh_modify.rst | 10 +-- doc/src/pair_awpmd.rst | 12 +-- doc/src/pair_bop.rst | 14 ++-- doc/src/pair_born.rst | 64 +++++++-------- doc/src/pair_brownian.rst | 22 +++--- doc/src/pair_buck.rst | 50 ++++++------ doc/src/pair_buck6d_coul_gauss.rst | 18 ++--- doc/src/pair_buck_long.rst | 12 +-- doc/src/pair_charmm.rst | 72 ++++++++--------- doc/src/pair_class2.rst | 54 ++++++------- doc/src/pair_coeff.rst | 12 +-- doc/src/pair_colloid.rst | 20 ++--- doc/src/pair_comb.rst | 33 ++++---- doc/src/pair_cosine_squared.rst | 12 +-- doc/src/pair_smd_ulsph.rst | 18 ++--- 77 files changed, 728 insertions(+), 717 deletions(-) diff --git a/doc/src/change_box.rst b/doc/src/change_box.rst index 02f06ac681..b9bed3a0d6 100644 --- a/doc/src/change_box.rst +++ b/doc/src/change_box.rst @@ -1,13 +1,13 @@ -.. index:: change\_box +.. index:: change_box -change\_box command -=================== +change_box command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS change_box group-ID parameter args ... keyword args ... @@ -58,7 +58,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS change_box all xy final -2.0 z final 0.0 5.0 boundary p p f remap units box change_box all x scale 1.1 y volume z volume remap @@ -114,7 +114,7 @@ new owning processors. is non-periodic and atoms extend from 0 to 20 in all dimensions: -.. parsed-literal:: +.. code-block:: LAMMPS change_box all x final -10 20 create_atoms 1 single -5 5 5 # this will fail to insert an atom @@ -195,7 +195,7 @@ style, then both it and the current keyword apply to the keyword preceding "key". I.e. this sequence of keywords is allowed: -.. parsed-literal:: +.. code-block:: LAMMPS change_box all x scale 1.1 y volume z volume @@ -207,7 +207,7 @@ If the following command is used, then the z box length will shrink by the same 1.1 factor the x box length was increased by: -.. parsed-literal:: +.. code-block:: LAMMPS change_box all x scale 1.1 z volume @@ -217,16 +217,16 @@ y,z box lengths shrink so as to keep their relative aspect ratio constant: -.. parsed-literal:: +.. code-block:: LAMMPS - change_box all"x scale 1.1 y volume z volume + change_box all x scale 1.1 y volume z volume If the following command is used, then the final box will be a factor of 10% larger in x and y, and a factor of 21% smaller in z, so as to keep the volume constant: -.. parsed-literal:: +.. code-block:: LAMMPS change_box all x scale 1.1 z volume y scale 1.1 z volume diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index 67ce65e2a9..839b179e8b 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -1,13 +1,13 @@ -.. index:: comm\_modify +.. index:: comm_modify -comm\_modify command -==================== +comm_modify command +=================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS comm_modify keyword value ... @@ -30,14 +30,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS comm_modify mode multi comm_modify mode multi group solvent - comm_modift mode multi cutoff/multi 1 10.0 cutoff/multi 2\*4 15.0 + comm_modift mode multi cutoff/multi 1 10.0 cutoff/multi 2*4 15.0 comm_modify vel yes comm_modify mode single cutoff 5.0 vel yes - comm_modify cutoff/multi \* 0.0 + comm_modify cutoff/multi * 0.0 Description """"""""""" diff --git a/doc/src/comm_style.rst b/doc/src/comm_style.rst index bbafa21d62..37184794c1 100644 --- a/doc/src/comm_style.rst +++ b/doc/src/comm_style.rst @@ -1,13 +1,13 @@ -.. index:: comm\_style +.. index:: comm_style -comm\_style command -=================== +comm_style command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS comm_style style @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS comm_style brick comm_style tiled diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst index 723f78df9f..d857472256 100644 --- a/doc/src/compute_modify.rst +++ b/doc/src/compute_modify.rst @@ -1,13 +1,13 @@ -.. index:: compute\_modify +.. index:: compute_modify -compute\_modify command -======================= +compute_modify command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute_modify compute-ID keyword value ... @@ -30,7 +30,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute_modify myTemp extra/dof 0 compute_modify newtemp dynamic/dof yes extra/dof 600 diff --git a/doc/src/compute_smd_ulsph_num_neighs.rst b/doc/src/compute_smd_ulsph_num_neighs.rst index 7652d53915..baa53f4eda 100644 --- a/doc/src/compute_smd_ulsph_num_neighs.rst +++ b/doc/src/compute_smd_ulsph_num_neighs.rst @@ -7,7 +7,7 @@ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID smd/ulsph/num/neighs @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all smd/ulsph/num/neighs diff --git a/doc/src/compute_smd_ulsph_strain.rst b/doc/src/compute_smd_ulsph_strain.rst index a335c7add9..9f5a952778 100644 --- a/doc/src/compute_smd_ulsph_strain.rst +++ b/doc/src/compute_smd_ulsph_strain.rst @@ -7,7 +7,7 @@ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID smd/ulsph/strain @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all smd/ulsph/strain diff --git a/doc/src/compute_smd_ulsph_strain_rate.rst b/doc/src/compute_smd_ulsph_strain_rate.rst index b4485253b2..0145e86f7e 100644 --- a/doc/src/compute_smd_ulsph_strain_rate.rst +++ b/doc/src/compute_smd_ulsph_strain_rate.rst @@ -7,7 +7,7 @@ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID smd/ulsph/strain/rate @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all smd/ulsph/strain/rate diff --git a/doc/src/compute_smd_ulsph_stress.rst b/doc/src/compute_smd_ulsph_stress.rst index 52d3e69ec4..9295112478 100644 --- a/doc/src/compute_smd_ulsph_stress.rst +++ b/doc/src/compute_smd_ulsph_stress.rst @@ -7,7 +7,7 @@ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID smd/ulsph/stress @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all smd/ulsph/stress diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index c54fd675dc..bb3e7ba775 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -1,13 +1,13 @@ -.. index:: create\_atoms +.. index:: create_atoms -create\_atoms command +create_atoms command ===================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS create_atoms type style args keyword values ... @@ -29,7 +29,7 @@ Syntax * zero or more keyword/value pairs may be appended * keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *units* - .. parsed-literal:: + .. code-block:: LAMMPS *mol* value = template-ID seed template-ID = ID of molecule template specified in a separate :doc:`molecule ` command @@ -61,7 +61,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS create_atoms 1 box create_atoms 3 region regsphere basis 2 3 @@ -269,7 +269,7 @@ converts lattice spacings to distance. Click on the image for a larger version. -.. parsed-literal:: +.. code-block:: LAMMPS dimension 2 variable x equal 100 @@ -280,7 +280,7 @@ larger version. variable xx internal 0.0 variable yy internal 0.0 - variable v equal "(0.2\*v_y\*ylat \* cos(v_xx/xlat \* 2.0\*PI\*4.0/v_x) + 0.5\*v_y\*ylat - v_yy) > 0.0" + variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" create_atoms 1 box var v set x xx set y yy write_dump all atom sinusoid.lammpstrj diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst index 332b0ad0df..04749f0289 100644 --- a/doc/src/create_bonds.rst +++ b/doc/src/create_bonds.rst @@ -1,13 +1,13 @@ -.. index:: create\_bonds +.. index:: create_bonds -create\_bonds command -===================== +create_bonds command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS create_bonds style args ... keyword value ... @@ -48,7 +48,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS create_bonds many all all 1 1.0 1.2 create_bonds many surf solvent 3 2.0 2.4 @@ -198,7 +198,7 @@ to only trigger the internal list to be created once, after the last bond (or angle, or dihedral, or improper) is added: -.. parsed-literal:: +.. code-block:: LAMMPS create_bonds single/bond 5 52 98 special no create_bonds single/bond 5 73 74 special no diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst index 67690207f9..ee58323ae9 100644 --- a/doc/src/create_box.rst +++ b/doc/src/create_box.rst @@ -1,13 +1,13 @@ -.. index:: create\_box +.. index:: create_box -create\_box command -=================== +create_box command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS create_box N region-ID keyword value ... @@ -34,7 +34,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS create_box 2 mybox create_box 2 mybox bond/types 2 extra/bond/per/atom 1 diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index 97f4700612..7ad9c75550 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -1,13 +1,13 @@ -.. index:: delete\_atoms +.. index:: delete_atoms -delete\_atoms command -===================== +delete_atoms command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS delete_atoms style args keyword value ... @@ -41,7 +41,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS delete_atoms group edge delete_atoms region sphere compress no diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index 11d9954647..37c52f8aff 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -1,19 +1,18 @@ -.. index:: delete\_bonds +.. index:: delete_bonds -delete\_bonds command -===================== +delete_bonds command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS delete_bonds group-ID style arg keyword ... * group-ID = group ID -* style = *multi* or *atom* or *bond* or *angle* or *dihedral* or - *improper* or *stats* +* style = *multi* or *atom* or *bond* or *angle* or *dihedral* or *improper* or *stats* .. parsed-literal:: @@ -33,11 +32,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS delete_bonds frozen multi remove delete_bonds all atom 4 special - delete_bonds all bond 0\*3 special + delete_bonds all bond 0*3 special delete_bonds all stats Description diff --git a/doc/src/dihedral_charmm.rst b/doc/src/dihedral_charmm.rst index edaa22fe91..56eba0fe02 100644 --- a/doc/src/dihedral_charmm.rst +++ b/doc/src/dihedral_charmm.rst @@ -1,25 +1,25 @@ -.. index:: dihedral\_style charmm +.. index:: dihedral_style charmm -dihedral\_style charmm command -============================== +dihedral_style charmm command +============================= -dihedral\_style charmm/intel command -==================================== +dihedral_style charmm/intel command +=================================== -dihedral\_style charmm/kk command +dihedral_style charmm/kk command +================================ + +dihedral_style charmm/omp command ================================= -dihedral\_style charmm/omp command -================================== - -dihedral\_style charmmfsw command -================================= +dihedral_style charmmfsw command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style style @@ -29,7 +29,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style charmm dihedral_style charmmfsw @@ -44,7 +44,7 @@ The *charmm* and *charmmfsw* dihedral styles use the potential .. math:: - E = K [ 1 + \cos (n \phi - d) ] + E = K [ 1 + \cos (n \phi - d) ] See :ref:`(MacKerell) ` for a description of the CHARMM diff --git a/doc/src/dihedral_class2.rst b/doc/src/dihedral_class2.rst index b6afa130f0..f079314129 100644 --- a/doc/src/dihedral_class2.rst +++ b/doc/src/dihedral_class2.rst @@ -1,19 +1,19 @@ -.. index:: dihedral\_style class2 +.. index:: dihedral_style class2 -dihedral\_style class2 command -============================== +dihedral_style class2 command +============================= -dihedral\_style class2/omp command -================================== - -dihedral\_style class2/kk command +dihedral_style class2/omp command ================================= +dihedral_style class2/kk command +================================ + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style class2 @@ -21,15 +21,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style class2 dihedral_coeff 1 100 75 100 70 80 60 - dihedral_coeff \* mbt 3.5945 0.1704 -0.5490 1.5228 - dihedral_coeff \* ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010 + dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228 + dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010 dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270 - dihedral_coeff \* aat -13.5271 110.2453 105.1270 - dihedral_coeff \* bb13 0.0 1.0119 1.1010 + dihedral_coeff * aat -13.5271 110.2453 105.1270 + dihedral_coeff * bb13 0.0 1.0119 1.1010 Description """"""""""" @@ -38,15 +38,15 @@ The *class2* dihedral style uses the potential .. math:: - E = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\ - E_d = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\ - E_{mbt} = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\ - E_{ebt} = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\ - & (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\ - E_{at} = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\ - & (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\ - E_{aat} = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\ - E_{bb13} = & N (r_{ij} - r_1) (r_{kl} - r_3) + E = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\ + E_d = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\ + E_{mbt} = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\ + E_{ebt} = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\ + & (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\ + E_{at} = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\ + & (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\ + E_{aat} = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\ + E_{bb13} = & N (r_{ij} - r_1) (r_{kl} - r_3) where :math:`E_d` is the dihedral term, :math:`E_{mbt}` is a middle-bond-torsion term, diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst index be455b384b..491546d9e0 100644 --- a/doc/src/dihedral_coeff.rst +++ b/doc/src/dihedral_coeff.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_coeff +.. index:: dihedral_coeff -dihedral\_coeff command -======================= +dihedral_coeff command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_coeff N args @@ -18,11 +18,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_coeff 1 80.0 1 3 - dihedral_coeff \* 80.0 1 3 0.5 - dihedral_coeff 2\* 80.0 1 3 0.5 + dihedral_coeff * 80.0 1 3 0.5 + dihedral_coeff 2* 80.0 1 3 0.5 Description """"""""""" @@ -46,9 +46,9 @@ for the same dihedral type. For example, these commands set the coeffs for all dihedral types, then overwrite the coeffs for just dihedral type 2: -.. parsed-literal:: +.. code-block:: LAMMPS - dihedral_coeff \* 80.0 1 3 + dihedral_coeff * 80.0 1 3 dihedral_coeff 2 200.0 1 3 A line in a data file that specifies dihedral coefficients uses the exact diff --git a/doc/src/dihedral_cosine_shift_exp.rst b/doc/src/dihedral_cosine_shift_exp.rst index bba7fc376f..e866b79170 100644 --- a/doc/src/dihedral_cosine_shift_exp.rst +++ b/doc/src/dihedral_cosine_shift_exp.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style cosine/shift/exp +.. index:: dihedral_style cosine/shift/exp -dihedral\_style cosine/shift/exp command -======================================== +dihedral_style cosine/shift/exp command +======================================= -dihedral\_style cosine/shift/exp/omp command -============================================ +dihedral_style cosine/shift/exp/omp command +=========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style cosine/shift/exp @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style cosine/shift/exp dihedral_coeff 1 10.0 45.0 2.0 @@ -30,7 +30,7 @@ The *cosine/shift/exp* dihedral style uses the potential .. math:: - E = -U_{min}\frac{e^{-a U(\theta,\theta_0)}-1}{e^a-1} \quad\mbox{with}\quad U(\theta,\theta_0)=-0.5 \left(1+\cos(\theta-\theta_0) \right) + E = -U_{min}\frac{e^{-a U(\theta,\theta_0)}-1}{e^a-1} \quad\mbox{with}\quad U(\theta,\theta_0)=-0.5 \left(1+\cos(\theta-\theta_0) \right) where :math:`U_{min}`, :math:`\theta`, and :math:`a` are defined for diff --git a/doc/src/dihedral_fourier.rst b/doc/src/dihedral_fourier.rst index 82afbb01d8..58f7ec9cb0 100644 --- a/doc/src/dihedral_fourier.rst +++ b/doc/src/dihedral_fourier.rst @@ -1,19 +1,19 @@ -.. index:: dihedral\_style fourier +.. index:: dihedral_style fourier -dihedral\_style fourier command -=============================== +dihedral_style fourier command +============================== -dihedral\_style fourier/intel command -===================================== +dihedral_style fourier/intel command +==================================== -dihedral\_style fourier/omp command -=================================== +dihedral_style fourier/omp command +================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style fourier @@ -21,7 +21,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style fourier dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 @@ -33,7 +33,7 @@ The *fourier* dihedral style uses the potential: .. math:: - E = \sum_{i=1,m} K_i [ 1.0 + \cos ( n_i \phi - d_i ) ] + E = \sum_{i=1,m} K_i [ 1.0 + \cos ( n_i \phi - d_i ) ] The following coefficients must be defined for each dihedral type via the diff --git a/doc/src/dihedral_harmonic.rst b/doc/src/dihedral_harmonic.rst index 981b6dda4b..665d055269 100644 --- a/doc/src/dihedral_harmonic.rst +++ b/doc/src/dihedral_harmonic.rst @@ -1,22 +1,22 @@ -.. index:: dihedral\_style harmonic +.. index:: dihedral_style harmonic -dihedral\_style harmonic command -================================ +dihedral_style harmonic command +=============================== -dihedral\_style harmonic/intel command -====================================== +dihedral_style harmonic/intel command +===================================== -dihedral\_style harmonic/kk command +dihedral_style harmonic/kk command +================================== + +dihedral_style harmonic/omp command =================================== -dihedral\_style harmonic/omp command -==================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style harmonic @@ -24,7 +24,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style harmonic dihedral_coeff 1 80.0 1 2 @@ -36,7 +36,7 @@ The *harmonic* dihedral style uses the potential .. math:: - E = K [ 1 + d \cos (n \phi) ] + E = K [ 1 + d \cos (n \phi) ] The following coefficients must be defined for each dihedral type via the diff --git a/doc/src/dihedral_helix.rst b/doc/src/dihedral_helix.rst index 82df804a81..870331944d 100644 --- a/doc/src/dihedral_helix.rst +++ b/doc/src/dihedral_helix.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style helix +.. index:: dihedral_style helix -dihedral\_style helix command -============================= +dihedral_style helix command +============================ -dihedral\_style helix/omp command -================================= +dihedral_style helix/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style helix @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style helix dihedral_coeff 1 80.0 100.0 40.0 @@ -30,8 +30,8 @@ The *helix* dihedral style uses the potential .. math:: - E = A [1 - \cos(\theta)] + B [1 + \cos(3 \theta)] + - C [1 + \cos(\theta + \frac{\pi}{4})] + E = A [1 - \cos(\theta)] + B [1 + \cos(3 \theta)] + + C [1 + \cos(\theta + \frac{\pi}{4})] This coarse-grain dihedral potential is described in :ref:`(Guo) `. diff --git a/doc/src/dihedral_hybrid.rst b/doc/src/dihedral_hybrid.rst index 0aecb24d20..a2c962fab3 100644 --- a/doc/src/dihedral_hybrid.rst +++ b/doc/src/dihedral_hybrid.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_style hybrid +.. index:: dihedral_style hybrid -dihedral\_style hybrid command -============================== +dihedral_style hybrid command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style hybrid style1 style2 ... @@ -17,11 +17,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style hybrid harmonic helix dihedral_coeff 1 harmonic 6.0 1 3 - dihedral_coeff 2\* helix 10 10 10 + dihedral_coeff 2* helix 10 10 10 Description """"""""""" diff --git a/doc/src/dihedral_multi_harmonic.rst b/doc/src/dihedral_multi_harmonic.rst index 68a24f59d6..8edd7bcd26 100644 --- a/doc/src/dihedral_multi_harmonic.rst +++ b/doc/src/dihedral_multi_harmonic.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style multi/harmonic +.. index:: dihedral_style multi/harmonic -dihedral\_style multi/harmonic command -====================================== +dihedral_style multi/harmonic command +===================================== -dihedral\_style multi/harmonic/omp command -========================================== +dihedral_style multi/harmonic/omp command +========================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style multi/harmonic @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style multi/harmonic dihedral_coeff 1 20 20 20 20 20 @@ -30,7 +30,7 @@ The *multi/harmonic* dihedral style uses the potential .. math:: - E = \sum_{n=1,5} A_n \cos^{n-1}(\phi) + E = \sum_{n=1,5} A_n \cos^{n-1}(\phi) The following coefficients must be defined for each dihedral type via the diff --git a/doc/src/dihedral_nharmonic.rst b/doc/src/dihedral_nharmonic.rst index 97403a3368..c34c523368 100644 --- a/doc/src/dihedral_nharmonic.rst +++ b/doc/src/dihedral_nharmonic.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style nharmonic +.. index:: dihedral_style nharmonic -dihedral\_style nharmonic command +dihedral_style nharmonic command ================================= -dihedral\_style nharmonic/omp command +dihedral_style nharmonic/omp command ===================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style nharmonic @@ -18,10 +18,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style nharmonic - dihedral_coeff \* 3 10.0 20.0 30.0 + dihedral_coeff * 3 10.0 20.0 30.0 Description """"""""""" @@ -30,7 +30,7 @@ The *nharmonic* dihedral style uses the potential: .. math:: - E = \sum_{n=1,n} A_n \cos^{n-1}(\phi) + E = \sum_{n=1,n} A_n \cos^{n-1}(\phi) The following coefficients must be defined for each dihedral type via the diff --git a/doc/src/dihedral_none.rst b/doc/src/dihedral_none.rst index 1edba31372..d4520595d4 100644 --- a/doc/src/dihedral_none.rst +++ b/doc/src/dihedral_none.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_style none +.. index:: dihedral_style none -dihedral\_style none command -============================ +dihedral_style none command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style none @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style none diff --git a/doc/src/dihedral_opls.rst b/doc/src/dihedral_opls.rst index ef431b92d2..a22bd8b8ab 100644 --- a/doc/src/dihedral_opls.rst +++ b/doc/src/dihedral_opls.rst @@ -1,22 +1,22 @@ -.. index:: dihedral\_style opls +.. index:: dihedral_style opls -dihedral\_style opls command -============================ +dihedral_style opls command +=========================== -dihedral\_style opls/intel command -================================== +dihedral_style opls/intel command +================================= -dihedral\_style opls/kk command +dihedral_style opls/kk command +============================== + +dihedral_style opls/omp command =============================== -dihedral\_style opls/omp command -================================ - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style opls @@ -24,7 +24,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style opls dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT @@ -38,8 +38,8 @@ The *opls* dihedral style uses the potential .. math:: - E = & \frac{1}{2} K_1 [1 + \cos(\phi)] + \frac{1}{2} K_2 [1 - \cos(2 \phi)] + \\ - & \frac{1}{2} K_3 [1 + \cos(3 \phi)] + \frac{1}{2} K_4 [1 - \cos(4 \phi)] + E = & \frac{1}{2} K_1 [1 + \cos(\phi)] + \frac{1}{2} K_2 [1 - \cos(2 \phi)] + \\ + & \frac{1}{2} K_3 [1 + \cos(3 \phi)] + \frac{1}{2} K_4 [1 - \cos(4 \phi)] Note that the usual 1/2 factor is not included in the K values. diff --git a/doc/src/dihedral_quadratic.rst b/doc/src/dihedral_quadratic.rst index 4bd425ad71..07d7eb0634 100644 --- a/doc/src/dihedral_quadratic.rst +++ b/doc/src/dihedral_quadratic.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style quadratic +.. index:: dihedral_style quadratic -dihedral\_style quadratic command -================================= +dihedral_style quadratic command +================================ -dihedral\_style quadratic/omp command -===================================== +dihedral_style quadratic/omp command +==================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style quadratic @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style quadratic dihedral_coeff 100.0 80.0 @@ -30,7 +30,7 @@ The *quadratic* dihedral style uses the potential: .. math:: - E = K (\phi - \phi_0)^2 + E = K (\phi - \phi_0)^2 This dihedral potential can be used to keep a dihedral in a predefined diff --git a/doc/src/dihedral_spherical.rst b/doc/src/dihedral_spherical.rst index 795bd5ad4d..784a12c65e 100644 --- a/doc/src/dihedral_spherical.rst +++ b/doc/src/dihedral_spherical.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_style spherical +.. index:: dihedral_style spherical -dihedral\_style spherical command -================================= +dihedral_style spherical command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style spherical @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0 dihedral_coeff 1 3 69.3 1 93.9 1 1 90 0 1 90 0 & @@ -32,10 +32,10 @@ The *spherical* dihedral style uses the potential: .. math:: - E(\phi,\theta_1,\theta_2) & = \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\ - \Phi_{i}(\phi) & = u_i - \mathrm{cos}((\phi - a_i)K_i) \\ - \Theta_{1i}(\theta_1) & = v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\ - \Theta_{2i}(\theta_2) & = w_i - \mathrm{cos}((\theta_2-c_i)M_i) + E(\phi,\theta_1,\theta_2) & = \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\ + \Phi_{i}(\phi) & = u_i - \mathrm{cos}((\phi - a_i)K_i) \\ + \Theta_{1i}(\theta_1) & = v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\ + \Theta_{2i}(\theta_2) & = w_i - \mathrm{cos}((\theta_2-c_i)M_i) For this dihedral style, the energy can be any function that combines the diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst index 9091008340..59a28d034c 100644 --- a/doc/src/dihedral_style.rst +++ b/doc/src/dihedral_style.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_style +.. index:: dihedral_style -dihedral\_style command -======================= +dihedral_style command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style style @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style harmonic dihedral_style multi/harmonic diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst index 02a618b23b..a29e784ef5 100644 --- a/doc/src/dihedral_table.rst +++ b/doc/src/dihedral_table.rst @@ -1,16 +1,16 @@ -.. index:: dihedral\_style table +.. index:: dihedral_style table -dihedral\_style table command -============================= +dihedral_style table command +============================ -dihedral\_style table/omp command -================================= +dihedral_style table/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style table style Ntable @@ -21,7 +21,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style table spline 400 dihedral_style table linear 1000 diff --git a/doc/src/dihedral_table_cut.rst b/doc/src/dihedral_table_cut.rst index 529a911e0b..81ebcacaef 100644 --- a/doc/src/dihedral_table_cut.rst +++ b/doc/src/dihedral_table_cut.rst @@ -1,13 +1,13 @@ -.. index:: dihedral\_style table/cut +.. index:: dihedral_style table/cut -dihedral\_style table/cut command -================================= +dihedral_style table/cut command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style table/cut style Ntable @@ -17,8 +17,7 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style table/cut spline 400 dihedral_style table/cut linear 1000 @@ -68,8 +67,8 @@ cutoff function: .. math:: - f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\ - f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2 + f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\ + f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2 The cutoff specifies an prefactor to the cutoff function. While this value diff --git a/doc/src/dihedral_zero.rst b/doc/src/dihedral_zero.rst index 38712957e8..be900ef13d 100644 --- a/doc/src/dihedral_zero.rst +++ b/doc/src/dihedral_zero.rst @@ -1,25 +1,24 @@ -.. index:: dihedral\_style zero +.. index:: dihedral_style zero -dihedral\_style zero command +dihedral_style zero command ============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - dihedral_style zero *nocoeff* + dihedral_style zero [nocoeff] Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS dihedral_style zero dihedral_style zero nocoeff - dihedral_coeff \* + dihedral_coeff * Description """"""""""" diff --git a/doc/src/displace_atoms.rst b/doc/src/displace_atoms.rst index 5d714c9625..57e6ac9986 100644 --- a/doc/src/displace_atoms.rst +++ b/doc/src/displace_atoms.rst @@ -1,13 +1,13 @@ -.. index:: displace\_atoms +.. index:: displace_atoms -displace\_atoms command -======================= +displace_atoms command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS displace_atoms group-ID style args keyword value ... @@ -45,7 +45,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS displace_atoms top move 0 -5 0 units box displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5 diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index 259a30d1cc..c035ea57a3 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -1,13 +1,13 @@ -.. index:: dump\_modify +.. index:: dump_modify -dump\_modify command -==================== +dump_modify command +=================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump_modify dump-ID keyword values ... @@ -121,7 +121,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dump_modify 1 format line "%d %d %20.15g %g %g" scale yes dump_modify 1 format float %20.15g scale yes @@ -265,7 +265,7 @@ For example, the following commands will write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc: -.. parsed-literal:: +.. code-block:: LAMMPS variable s equal logfreq(10,3,10) dump 1 all atom 100 tmp.dump @@ -275,7 +275,7 @@ The following commands would write snapshots at the timesteps listed in file tmp.times: -.. parsed-literal:: +.. code-block:: LAMMPS variable f file tmp.times variable s equal next(f) @@ -372,7 +372,7 @@ settings, reverting all values to their default format. example, these commands: -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all property/local batom1 batom2 dump 1 all local 100 tmp.bonds index c_1[1] c_1[2] @@ -535,7 +535,7 @@ last snapshot. This can be accomplished with something the following commands: -.. parsed-literal:: +.. code-block:: LAMMPS variable Dhop equal 0.6 variable check atom "c_dsp[4] > v_Dhop" @@ -678,7 +678,7 @@ only dump atoms whose attribute has changed (or not changed). Three examples follow. -.. parsed-literal:: +.. code-block:: LAMMPS dump_modify ... thresh ix != LAST @@ -688,20 +688,20 @@ once and then crossed back between the two dump timesteps would not be included.) -.. parsed-literal:: +.. code-block:: LAMMPS region foo sphere 10 20 10 15 variable inregion atom rmask(foo) - dump_modify ... thresh v_inregion \|\^ LAST + dump_modify ... thresh v_inregion |^ LAST This will dump atoms which crossed the boundary of the spherical region since the last dump. -.. parsed-literal:: +.. code-block:: LAMMPS - variable charge atom "(q > 0.5) \|\| (q < -0.5)" - dump_modify ... thresh v_charge \|\^ LAST + variable charge atom "(q > 0.5) || (q < -0.5)" + dump_modify ... thresh v_charge |^ LAST This will dump atoms whose charge has changed from an absolute value less than 1/2 to greater than 1/2 (or vice versa) since the last dump. @@ -935,13 +935,13 @@ examples/pour/in.pour.2d.molecule input script for an example of how this is used. -.. parsed-literal:: +.. code-block:: LAMMPS variable colors string & "red green blue yellow white & purple pink orange lime gray" variable mol atom mol%10 - dump 1 all image 250 image.\*.jpg v_mol type & + dump 1 all image 250 image.*.jpg v_mol type & zoom 1.6 adiam 1.5 dump_modify 1 pad 5 amap 0 10 sa 1 10 ${colors} diff --git a/doc/src/dynamical_matrix.rst b/doc/src/dynamical_matrix.rst index 623ab4b4f1..b5ba6f2bf4 100644 --- a/doc/src/dynamical_matrix.rst +++ b/doc/src/dynamical_matrix.rst @@ -1,13 +1,13 @@ -.. index:: dynamical\_matrix +.. index:: dynamical_matrix -dynamical\_matrix command -========================= +dynamical_matrix command +======================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dynamical_matrix group-ID style gamma args keyword value ... @@ -28,7 +28,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dynamical_matrix 1 regular 0.000001 dynamical_matrix 1 eskm 0.000001 diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index 4ac460952f..02b0de3a7a 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -1,13 +1,13 @@ -.. index:: fix\_modify +.. index:: fix_modify -fix\_modify command -=================== +fix_modify command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix_modify fix-ID keyword value ... @@ -33,7 +33,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS fix_modify 3 temp myTemp press myPress fix_modify 1 energy yes @@ -154,7 +154,7 @@ will give a warning if that is the case. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/fix_smd_adjust_dt.rst b/doc/src/fix_smd_adjust_dt.rst index 4677c455f3..87e7d303b3 100644 --- a/doc/src/fix_smd_adjust_dt.rst +++ b/doc/src/fix_smd_adjust_dt.rst @@ -1,13 +1,13 @@ -.. index:: fix smd/adjust\_dt +.. index:: fix smd/adjust_dt -fix smd/adjust\_dt command -========================== +fix smd/adjust_dt command +========================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID smd/adjust_dt arg @@ -25,7 +25,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all smd/adjust_dt 0.1 diff --git a/doc/src/fix_smd_integrate_tlsph.rst b/doc/src/fix_smd_integrate_tlsph.rst index e153fec089..f2f10121e5 100644 --- a/doc/src/fix_smd_integrate_tlsph.rst +++ b/doc/src/fix_smd_integrate_tlsph.rst @@ -1,13 +1,13 @@ -.. index:: fix smd/integrate\_tlsph +.. index:: fix smd/integrate_tlsph -fix smd/integrate\_tlsph command -================================ +fix smd/integrate_tlsph command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID smd/integrate_tlsph keyword values @@ -26,7 +26,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all smd/integrate_tlsph fix 1 all smd/integrate_tlsph limit_velocity 1000 diff --git a/doc/src/fix_smd_integrate_ulsph.rst b/doc/src/fix_smd_integrate_ulsph.rst index d0fe508e4e..1bea4bfb15 100644 --- a/doc/src/fix_smd_integrate_ulsph.rst +++ b/doc/src/fix_smd_integrate_ulsph.rst @@ -1,13 +1,13 @@ -.. index:: fix smd/integrate\_ulsph +.. index:: fix smd/integrate_ulsph -fix smd/integrate\_ulsph command +fix smd/integrate_ulsph command ================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID smd/integrate_ulsph keyword @@ -26,8 +26,7 @@ limit\_velocity values = max\_velocity Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 fix 1 all smd/integrate_ulsph limit_velocity 1000 diff --git a/doc/src/fix_smd_move_triangulated_surface.rst b/doc/src/fix_smd_move_triangulated_surface.rst index 56fbccf2a6..d5796e0c99 100644 --- a/doc/src/fix_smd_move_triangulated_surface.rst +++ b/doc/src/fix_smd_move_triangulated_surface.rst @@ -1,13 +1,13 @@ -.. index:: fix smd/move\_tri\_surf +.. index:: fix smd/move_tri_surf -fix smd/move\_tri\_surf command -=============================== +fix smd/move_tri_surf command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID smd/move_tri_surf keyword @@ -33,11 +33,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS - fix 1 tool smd/move_tri_surf \*LINEAR 20 20 10 - fix 2 tool smd/move_tri_surf \*WIGGLE 20 20 10 - fix 2 tool smd/move_tri_surf \*ROTATE 0 0 0 5 2 1 + fix 1 tool smd/move_tri_surf *LINEAR 20 20 10 + fix 2 tool smd/move_tri_surf *WIGGLE 20 20 10 + fix 2 tool smd/move_tri_surf *ROTATE 0 0 0 5 2 1 Description """"""""""" diff --git a/doc/src/fix_smd_wall_surface.rst b/doc/src/fix_smd_wall_surface.rst index 713569b372..a75a75ab27 100644 --- a/doc/src/fix_smd_wall_surface.rst +++ b/doc/src/fix_smd_wall_surface.rst @@ -1,13 +1,13 @@ -.. index:: fix smd/wall\_surface +.. index:: fix smd/wall_surface -fix smd/wall\_surface command -============================= +fix smd/wall_surface command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID smd/wall_surface arg type mol-ID @@ -26,7 +26,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS fix stl_surf all smd/wall_surface tool.stl 2 65535 diff --git a/doc/src/improper_class2.rst b/doc/src/improper_class2.rst index 260348a668..e2bcc3829b 100644 --- a/doc/src/improper_class2.rst +++ b/doc/src/improper_class2.rst @@ -1,19 +1,19 @@ -.. index:: improper\_style class2 +.. index:: improper_style class2 -improper\_style class2 command -============================== +improper_style class2 command +============================= -improper\_style class2/omp command -================================== - -improper\_style class2/kk command +improper_style class2/omp command ================================= +improper_style class2/kk command +================================ + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style class2 @@ -21,11 +21,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style class2 improper_coeff 1 100.0 0 - improper_coeff \* aa 0.0 0.0 0.0 115.06 130.01 115.06 + improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06 Description """"""""""" @@ -34,11 +34,11 @@ The *class2* improper style uses the potential .. math:: - E = & E_i + E_{aa} \\ - E_i = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\ - E_{aa} = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\ - & M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\ - & M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3) + E = & E_i + E_{aa} \\ + E_i = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\ + E_{aa} = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\ + & M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\ + & M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3) where :math:`E_i` is the improper term and :math:`E_{aa}` is an diff --git a/doc/src/improper_coeff.rst b/doc/src/improper_coeff.rst index 6415d9d3f4..d8974a6494 100644 --- a/doc/src/improper_coeff.rst +++ b/doc/src/improper_coeff.rst @@ -1,13 +1,13 @@ -.. index:: improper\_coeff +.. index:: improper_coeff -improper\_coeff command -======================= +improper_coeff command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_coeff N args @@ -18,11 +18,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_coeff 1 300.0 0.0 - improper_coeff \* 80.2 -1 2 - improper_coeff \*4 80.2 -1 2 + improper_coeff * 80.2 -1 2 + improper_coeff *4 80.2 -1 2 Description """"""""""" @@ -48,9 +48,9 @@ the coeffs for all improper types, then overwrite the coeffs for just improper type 2: -.. parsed-literal:: +.. code-block:: LAMMPS - improper_coeff \* 300.0 0.0 + improper_coeff * 300.0 0.0 improper_coeff 2 50.0 0.0 A line in a data file that specifies improper coefficients uses the diff --git a/doc/src/improper_cossq.rst b/doc/src/improper_cossq.rst index e8f2032d80..39a1c014dc 100644 --- a/doc/src/improper_cossq.rst +++ b/doc/src/improper_cossq.rst @@ -1,16 +1,16 @@ -.. index:: improper\_style cossq +.. index:: improper_style cossq -improper\_style cossq command -============================= +improper_style cossq command +============================ -improper\_style cossq/omp command -================================= +improper_style cossq/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style cossq @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style cossq improper_coeff 1 4.0 0.0 @@ -30,7 +30,7 @@ The *cossq* improper style uses the potential .. math:: - E = \frac{1}{2} K \cos^2{\left(\chi - \chi_0\right)} + E = \frac{1}{2} K \cos^2{\left(\chi - \chi_0\right)} where :math:`\chi` is the improper angle, :math:`\chi_0` is its diff --git a/doc/src/improper_cvff.rst b/doc/src/improper_cvff.rst index c1086797e2..4d1e0be059 100644 --- a/doc/src/improper_cvff.rst +++ b/doc/src/improper_cvff.rst @@ -1,19 +1,19 @@ -.. index:: improper\_style cvff +.. index:: improper_style cvff -improper\_style cvff command -============================ +improper_style cvff command +=========================== -improper\_style cvff/intel command -================================== +improper_style cvff/intel command +================================= -improper\_style cvff/omp command -================================ +improper_style cvff/omp command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style cvff @@ -21,7 +21,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style cvff improper_coeff 1 80.0 -1 4 diff --git a/doc/src/improper_distance.rst b/doc/src/improper_distance.rst index c29386e010..8917b6ed22 100644 --- a/doc/src/improper_distance.rst +++ b/doc/src/improper_distance.rst @@ -1,18 +1,20 @@ -.. index:: improper\_style distance +.. index:: improper_style distance -improper\_style distance command -================================ +improper_style distance command +=============================== Syntax """""" -improper\_style distance +.. code-block:: LAMMPS + + improper_style distance Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style distance improper_coeff 1 80.0 100.0 @@ -27,7 +29,7 @@ The *distance* improper style uses the potential E = K_2 d^2 + K_4 d^4 -where d is the distance between the central atom and the plane formed +where :math:`d` is the distance between the central atom and the plane formed by the other three atoms. If the 4 atoms in an improper quadruplet (listed in the data file read by the :doc:`read_data ` command) are ordered I,J,K,L then the I-atom is assumed to be the diff --git a/doc/src/improper_distharm.rst b/doc/src/improper_distharm.rst index 585285b88e..49c64ae133 100644 --- a/doc/src/improper_distharm.rst +++ b/doc/src/improper_distharm.rst @@ -1,18 +1,20 @@ -.. index:: improper\_style distharm +.. index:: improper_style distharm -improper\_style distharm command -================================ +improper_style distharm command +=============================== Syntax """""" -improper\_style distharm +.. code-block:: LAMMPS + + improper_style distharm Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style distharm improper_coeff 1 25.0 0.5 @@ -24,10 +26,10 @@ The *distharm* improper style uses the potential .. math:: - E = K (d - d_0)^2 + E = K (d - d_0)^2 -where d is the oriented distance between the central atom and the plane formed +where :math:`d` is the oriented distance between the central atom and the plane formed by the other three atoms. If the 4 atoms in an improper quadruplet (listed in the data file read by the :doc:`read_data ` command) are ordered I,J,K,L then the L-atom is assumed to be the diff --git a/doc/src/improper_fourier.rst b/doc/src/improper_fourier.rst index 734aa75eb9..18876e69c6 100644 --- a/doc/src/improper_fourier.rst +++ b/doc/src/improper_fourier.rst @@ -1,16 +1,16 @@ -.. index:: improper\_style fourier +.. index:: improper_style fourier -improper\_style fourier command -=============================== +improper_style fourier command +============================== -improper\_style fourier/omp command -=================================== +improper_style fourier/omp command +================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style fourier @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style fourier improper_coeff 1 100.0 0.0 1.0 0.5 1 diff --git a/doc/src/improper_harmonic.rst b/doc/src/improper_harmonic.rst index 666bd425e8..1fcaa181be 100644 --- a/doc/src/improper_harmonic.rst +++ b/doc/src/improper_harmonic.rst @@ -1,22 +1,22 @@ -.. index:: improper\_style harmonic +.. index:: improper_style harmonic -improper\_style harmonic command -================================ +improper_style harmonic command +=============================== -improper\_style harmonic/intel command -====================================== +improper_style harmonic/intel command +===================================== -improper\_style harmonic/kk command +improper_style harmonic/kk command +================================== + +improper_style harmonic/omp command =================================== -improper\_style harmonic/omp command -==================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style harmonic @@ -24,7 +24,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style harmonic improper_coeff 1 100.0 0 @@ -36,7 +36,7 @@ The *harmonic* improper style uses the potential .. math:: - E = K (\chi - \chi_0)^2 + E = K (\chi - \chi_0)^2 where :math:`\chi` is the improper angle, :math:`\chi_0` is its equilibrium diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst index aac53bbb66..4696296ff5 100644 --- a/doc/src/improper_hybrid.rst +++ b/doc/src/improper_hybrid.rst @@ -1,13 +1,13 @@ -.. index:: improper\_style hybrid +.. index:: improper_style hybrid -improper\_style hybrid command -============================== +improper_style hybrid command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style hybrid style1 style2 ... @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style hybrid harmonic helix improper_coeff 1 harmonic 120.0 30 diff --git a/doc/src/improper_inversion_harmonic.rst b/doc/src/improper_inversion_harmonic.rst index 86cdbc7c8f..f74ac78e07 100644 --- a/doc/src/improper_inversion_harmonic.rst +++ b/doc/src/improper_inversion_harmonic.rst @@ -1,13 +1,13 @@ -.. index:: improper\_style inversion/harmonic +.. index:: improper_style inversion/harmonic -improper\_style inversion/harmonic command -========================================== +improper_style inversion/harmonic command +========================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style inversion/harmonic @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style inversion/harmonic improper_coeff 1 18.776340 0.000000 @@ -28,7 +28,7 @@ out-of-plane angle definition and uses an harmonic potential: .. math:: - E = K \left(\omega - \omega_0\right)^2 + E = K \left(\omega - \omega_0\right)^2 where :math:`K` is the force constant and :math:`\omega` is the angle diff --git a/doc/src/improper_none.rst b/doc/src/improper_none.rst index c194eebd0f..9037ba9892 100644 --- a/doc/src/improper_none.rst +++ b/doc/src/improper_none.rst @@ -1,13 +1,13 @@ -.. index:: improper\_style none +.. index:: improper_style none -improper\_style none command -============================ +improper_style none command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style none @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style none diff --git a/doc/src/improper_ring.rst b/doc/src/improper_ring.rst index 1554439380..b09e353fd1 100644 --- a/doc/src/improper_ring.rst +++ b/doc/src/improper_ring.rst @@ -1,16 +1,16 @@ -.. index:: improper\_style ring +.. index:: improper_style ring -improper\_style ring command -============================ +improper_style ring command +=========================== -improper\_style ring/omp command -================================ +improper_style ring/omp command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style ring @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style ring improper_coeff 1 8000 70.5 diff --git a/doc/src/improper_sqdistharm.rst b/doc/src/improper_sqdistharm.rst index b9bf53ba34..b883d5e4f0 100644 --- a/doc/src/improper_sqdistharm.rst +++ b/doc/src/improper_sqdistharm.rst @@ -1,18 +1,19 @@ -.. index:: improper\_style sqdistharm +.. index:: improper_style sqdistharm -improper\_style sqdistharm command -================================== +improper_style sqdistharm command +================================= Syntax """""" -improper\_style sqdistharm +.. code-block:: LAMMPS + + improper_style sqdistharm Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS improper_style sqdistharm improper_coeff 1 50.0 0.1 @@ -24,8 +25,7 @@ The *sqdistharm* improper style uses the potential .. math:: - E = K (d^2 - {d_0}^2)^2 - + E = K (d^2 - {d_0}^2)^2 where :math:`d` is the distance between the central atom and the plane formed by the other three atoms. If the 4 atoms in an improper quadruplet diff --git a/doc/src/improper_style.rst b/doc/src/improper_style.rst index 463e66704b..4035f763df 100644 --- a/doc/src/improper_style.rst +++ b/doc/src/improper_style.rst @@ -1,13 +1,13 @@ -.. index:: improper\_style +.. index:: improper_style -improper\_style command -======================= +improper_style command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style style @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style harmonic improper_style cvff @@ -118,6 +118,6 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style none diff --git a/doc/src/improper_umbrella.rst b/doc/src/improper_umbrella.rst index 33f549ffc8..cc690dc3b4 100644 --- a/doc/src/improper_umbrella.rst +++ b/doc/src/improper_umbrella.rst @@ -1,16 +1,16 @@ -.. index:: improper\_style umbrella +.. index:: improper_style umbrella -improper\_style umbrella command -================================ +improper_style umbrella command +=============================== -improper\_style umbrella/omp command -==================================== +improper_style umbrella/omp command +=================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style umbrella @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style umbrella improper_coeff 1 100.0 180.0 @@ -32,8 +32,8 @@ commonly referred to as a classic inversion and used in the .. math:: - E = & \frac{1}{2}K\left( \frac{1}{\sin\omega_0}\right) ^2 \left( \cos\omega - \cos\omega_0\right) ^2 \qquad \omega_0 \neq 0^o \\ - E = & K\left( 1-cos\omega\right) \qquad \omega_0 = 0^o + E = & \frac{1}{2}K\left( \frac{1}{\sin\omega_0}\right) ^2 \left( \cos\omega - \cos\omega_0\right) ^2 \qquad \omega_0 \neq 0^o \\ + E = & K\left( 1-cos\omega\right) \qquad \omega_0 = 0^o where :math:`K` is the force constant and :math:`\omega` is the angle between the IL diff --git a/doc/src/improper_zero.rst b/doc/src/improper_zero.rst index c745b69013..d1419f7618 100644 --- a/doc/src/improper_zero.rst +++ b/doc/src/improper_zero.rst @@ -1,25 +1,25 @@ -.. index:: improper\_style zero +.. index:: improper_style zero -improper\_style zero command -============================ +improper_style zero command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - improper_style zero *nocoeff* + improper_style zero [nocoeff] Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS improper_style zero improper_style zero nocoeff - improper_coeff \* + improper_coeff * Description """"""""""" diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index 704657bb68..aeab9fae56 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -1,22 +1,22 @@ -.. index:: kim\_init +.. index:: kim_init, kim_interactions, kim_query, kim_param -kim\_init command +kim_init command ================= -kim\_interactions command +kim_interactions command ========================= -kim\_query command +kim_query command ================== -kim\_param command +kim_param command ================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS kim_init model user_units unitarg kim_interactions typeargs @@ -56,7 +56,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal kim_interactions Si @@ -238,7 +238,7 @@ of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994) potential for Al: -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal boundary p p p @@ -293,15 +293,15 @@ meters, computes the total energy, and prints the cohesive energy in Joules regardless of the units of the IM. -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode boundary p p p - lattice fcc 4.032e-10\*${_u_distance} + lattice fcc 4.032e-10*${_u_distance} region simbox block 0 1 0 1 0 1 units lattice create_box 1 simbox create_atoms 1 box - mass 1 4.480134e-26\*${_u_mass} + mass 1 4.480134e-26*${_u_mass} kim_interactions Al run 0 variable Ec_in_J equal (pe/count(all))/${_u_energy} @@ -320,11 +320,11 @@ dump file using the :doc:`read_dump ` command, the following can be done to convert the box and all atomic positions to the correct units: -.. parsed-literal:: +.. code-block:: LAMMPS - variable xyfinal equal xy\*${_u_distance} - variable xzfinal equal xz\*${_u_distance} - variable yzfinal equal yz\*${_u_distance} + variable xyfinal equal xy*${_u_distance} + variable xzfinal equal xz*${_u_distance} + variable yzfinal equal yz*${_u_distance} change_box all x scale ${_u_distance} & y scale ${_u_distance} & z scale ${_u_distance} & @@ -360,14 +360,14 @@ If the LAMMPS simulation has four atom types, where the first three are Si, and the fourth is C, the following *kim\_interactions* command would be used: -.. parsed-literal:: +.. code-block:: LAMMPS kim_interactions Si Si Si C Alternatively, for a model with a fixed mapping the command would be: -.. parsed-literal:: +.. code-block:: LAMMPS kim_interactions fixed_types @@ -379,7 +379,7 @@ the appropriate *pair\_coeff* command. For example, for the Ercolessi and Adams (1994) KIM PM for Al set by the following commands: -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal ... @@ -390,10 +390,10 @@ Ercolessi and Adams (1994) KIM PM for Al set by the following commands: the *kim\_interactions* command executes the following LAMMPS input commands: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 - pair_coeff \* \* Al + pair_coeff * * Al For a KIM SM, the generated input commands may be more complex and require that LAMMPS is built with the required packages included @@ -403,7 +403,7 @@ For example, for the Strachan et al. (2003) ReaxFF SM set by the following commands: -.. parsed-literal:: +.. code-block:: LAMMPS kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real ... @@ -414,10 +414,10 @@ set by the following commands: the *kim\_interactions* command executes the following LAMMPS input commands: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style reax/c lmp_control safezone 2.0 mincap 100 - pair_coeff \* \* ffield.reax.rdx C H N O + pair_coeff * * ffield.reax.rdx C H N O fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq Note that the files *lmp\_control*, *ffield.reax.rdx* and *param.qeq* @@ -449,7 +449,7 @@ of an IM set by *kim\_init* for material properties archived in The syntax for the *kim\_query* command is as follows: -.. parsed-literal:: +.. code-block:: LAMMPS kim_query variable formatarg query_function queryargs @@ -509,7 +509,7 @@ or analysis phases of LAMMPS simulations. Some examples are given below. **Define an equilibrium fcc crystal** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal boundary p p p @@ -533,7 +533,7 @@ changed to: "lattice fcc ${a0}\*${\_u_distance}". **Define an equilibrium hcp crystal** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal boundary p p p @@ -556,14 +556,14 @@ input script more readable. **Define a crystal at finite temperature accounting for thermal expansion** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal boundary p p p kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"] kim_query alpha get_linear_thermal_expansion_coefficient_cubic crystal=["fcc"] species=["Al"] units=["1/K"] temperature=[293.15] temperature_units=["K"] variable DeltaT equal 300 - lattice fcc ${a0}\*${alpha}\*${DeltaT} + lattice fcc ${a0}*${alpha}*${DeltaT} ... As in the previous example, the equilibrium lattice constant is obtained @@ -587,7 +587,7 @@ potential. **Compute defect formation energy** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal ... @@ -595,7 +595,7 @@ potential. ... which is stored in the variable *Etot* ... kim_query Ec get_cohesive_energy_cubic crystal=["fcc"] species=["Al"] units=["eV"] - variable Eform equal ${Etot} - count(all)\*${Ec} + variable Eform equal ${Etot} - count(all)*${Ec} ... The defect formation energy *Eform* is computed by subtracting from *Etot* the @@ -654,7 +654,7 @@ for details). The syntax for the *kim\_param* command is as follows: -.. parsed-literal:: +.. code-block:: LAMMPS kim_param get param_name index_range variable formatarg kim_param set param_name index_range values @@ -715,7 +715,7 @@ clarifications are provided below. **Getting a scalar parameter** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... @@ -729,7 +729,7 @@ LAMMPS variable. **Getting multiple scalar parameters with a single call** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... @@ -744,7 +744,7 @@ There are several options when getting a range of values from a parameter determined by the *formatarg* argument. -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... @@ -767,7 +767,7 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables is provided at the top of the model page. -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... @@ -789,7 +789,7 @@ as shown in the example. At each iteration of the loop *LAM\_VALUE* contains the current value of lambda. -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... @@ -804,7 +804,7 @@ the lambda array is appended to create the variable names. **Setting a scalar parameter** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... @@ -816,7 +816,7 @@ and *set* commands work together, so that a *get* following a *set* operation will return the new value that was set. For example: -.. parsed-literal:: +.. code-block:: LAMMPS ... kim_interactions Si @@ -849,7 +849,7 @@ be used when setting parameters. **Setting a range of values of a parameter** -.. parsed-literal:: +.. code-block:: LAMMPS kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 087466a9e1..9c692997c9 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -1,13 +1,13 @@ -.. index:: kspace\_modify +.. index:: kspace_modify -kspace\_modify command -====================== +kspace_modify command +===================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS kspace_modify keyword value ... @@ -62,7 +62,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS kspace_modify mesh 24 24 30 order 6 kspace_modify slab 3.0 @@ -483,7 +483,8 @@ parameters, see the :doc:`Howto dispersion ` doc page. Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index 41a66078ae..921600a3e8 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -1,13 +1,13 @@ -.. index:: kspace\_style +.. index:: kspace_style -kspace\_style command -===================== +kspace_style command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS kspace_style style value @@ -82,7 +82,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS kspace_style pppm 1.0e-4 kspace_style pppm/cg 1.0e-5 1.0e-6 @@ -94,12 +94,12 @@ Description """"""""""" Define a long-range solver for LAMMPS to use each timestep to compute -long-range Coulombic interactions or long-range 1/r\^6 interactions. +long-range Coulombic interactions or long-range :math:`1/r^6` interactions. Most of the long-range solvers perform their computation in K-space, hence the name of this command. When such a solver is used in conjunction with an appropriate pair -style, the cutoff for Coulombic or 1/r\^N interactions is effectively +style, the cutoff for Coulombic or :math:`1/r^N` interactions is effectively infinite. If the Coulombic case, this means each charge in the system interacts with charges in an infinite array of periodic images of the simulation domain. @@ -128,9 +128,9 @@ The *ewald* style performs a standard Ewald summation as described in any solid-state physics text. The *ewald/disp* style adds a long-range dispersion sum option for -1/r\^6 potentials and is useful for simulation of interfaces +:math:`1/r^6` potentials and is useful for simulation of interfaces :ref:`(Veld) `. It also performs standard Coulombic Ewald summations, -but in a more efficient manner than the *ewald* style. The 1/r\^6 +but in a more efficient manner than the *ewald* style. The :math:`1/r^6` capability means that Lennard-Jones or Buckingham potentials can be used without a cutoff, i.e. they become full long-range potentials. The *ewald/disp* style can also be used with point-dipoles, see @@ -153,8 +153,8 @@ to solve Poisson's equation on the mesh, then interpolates electric fields on the mesh points back to the atoms. It is closely related to the particle-mesh Ewald technique (PME) :ref:`(Darden) ` used in AMBER and CHARMM. The cost of traditional Ewald summation scales as -N\^(3/2) where N is the number of atoms in the system. The PPPM solver -scales as Nlog(N) due to the FFTs, so it is almost always a faster +:math:`N^{\frac{3}{2}}` where :math:`N` is the number of atoms in the system. The PPPM solver +scales as :math:`N \log{N}` due to the FFTs, so it is almost always a faster choice :ref:`(Pollock) `. The *pppm/cg* style is identical to the *pppm* style except that it @@ -244,7 +244,7 @@ The *msm* style invokes a multi-level summation method MSM solver, :ref:`(Hardy) ` or :ref:`(Hardy2) `, which maps atom charge to a 3d mesh, and uses a multi-level hierarchy of coarser and coarser meshes on which direct Coulomb solvers are done. This method does not -use FFTs and scales as N. It may therefore be faster than the other +use FFTs and scales as :math:`N`. It may therefore be faster than the other K-space solvers for relatively large problems when running on large core counts. MSM can also be used for non-periodic boundary conditions and for mixed periodic and non-periodic boundaries. @@ -466,7 +466,7 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS kspace_style none diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index 4714b17aa1..5628c65710 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -1,13 +1,13 @@ -.. index:: min\_modify +.. index:: min_modify -min\_modify command -=================== +min_modify command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS min_modify keyword values ... @@ -39,7 +39,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS min_modify dmax 0.2 min_modify integrator verlet tmax 4 @@ -91,20 +91,23 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\ the 2-norm (Euclidean length) of the global force vector: .. math:: - || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N} + + || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N} The *max* norm computes the length of the 3-vector force for each atom (2-norm), and takes the maximum value of those across all atoms .. math:: - || \vec{F} ||_{max} = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) + + || \vec{F} ||_{max} = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) The *inf* norm takes the maximum component across the forces of all atoms in the system: .. math:: - || \vec{F} ||_{inf} = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) + + || \vec{F} ||_{inf} = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) For the min styles *spin*\ , *spin/cg* and *spin/lbfgs*\ , the force norm is replaced by the spin-torque norm. @@ -155,8 +158,9 @@ The :doc:`min_style ` *fire* is an optimized implementation of :doc:`min_style ` *fire/old*. It can however behave similarly to the *fire/old* style by using the following set of parameters: -.. parsed-literal:: - min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 & +.. code-block:: LAMMPS + + min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 & dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 & vdfmax 100000 halfstepback no initialdelay no diff --git a/doc/src/min_spin.rst b/doc/src/min_spin.rst index 7071d7e864..49db5c783a 100644 --- a/doc/src/min_spin.rst +++ b/doc/src/min_spin.rst @@ -1,19 +1,19 @@ -.. index:: min\_style spin +.. index:: min_style spin -min\_style spin command -======================= +min_style spin command +====================== -min\_style spin/cg command -========================== +min_style spin/cg command +========================= -min\_style spin/lbfgs command -============================= +min_style spin/lbfgs command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS min_style spin min_style spin/cg @@ -23,7 +23,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS min_style spin/lbfgs min_modify line spin_cubic discrete_factor 10.0 @@ -38,7 +38,8 @@ Style *spin* defines a damped spin dynamics with an adaptive timestep, according to: .. math:: - \frac{d \vec{s}_{i}}{dt} = \lambda\, \vec{s}_{i} \times\left( \vec{\omega}_{i} \times\vec{s}_{i} \right) + + \frac{d \vec{s}_{i}}{dt} = \lambda\, \vec{s}_{i} \times\left( \vec{\omega}_{i} \times\vec{s}_{i} \right) with :math:`\lambda` a damping coefficient (similar to a Gilbert damping). :math:`\lambda` can be defined by setting the @@ -50,7 +51,8 @@ by the largest precession frequency that has to be solved in the system: .. math:: - {\Delta t}_{\rm max} = \frac{2\pi}{\kappa \left|\vec{\omega}_{\rm max} \right|} + + {\Delta t}_{\rm max} = \frac{2\pi}{\kappa \left|\vec{\omega}_{\rm max} \right|} with :math:`\left|\vec{\omega}_{\rm max}\right|` the norm of the largest precession frequency in the system (across all processes, and across all replicas if a diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst index dffacab8a5..0382f0d075 100644 --- a/doc/src/min_style.rst +++ b/doc/src/min_style.rst @@ -1,13 +1,13 @@ -.. index:: min\_style +.. index:: min_style -min\_style command -================== +min_style command +================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS min_style style @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS min_style cg min_style spin @@ -148,7 +148,8 @@ instructions on how to use the accelerated styles effectively. Restrictions """""""""""" - none + +none Related commands """""""""""""""" @@ -159,7 +160,7 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS min_style cg diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index b01554402f..dbf08d6726 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -1,13 +1,13 @@ -.. index:: neigh\_modify +.. index:: neigh_modify -neigh\_modify command -===================== +neigh_modify command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS neigh_modify keyword values ... @@ -55,7 +55,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS neigh_modify every 2 delay 10 check yes page 100000 neigh_modify exclude type 2 3 diff --git a/doc/src/pair_awpmd.rst b/doc/src/pair_awpmd.rst index baef5d7209..8e353960f0 100644 --- a/doc/src/pair_awpmd.rst +++ b/doc/src/pair_awpmd.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style awpmd/cut +.. index:: pair_style awpmd/cut -pair\_style awpmd/cut command -============================= +pair_style awpmd/cut command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style awpmd/cut Rc keyword value ... @@ -37,11 +37,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style awpmd/cut -1 pair_style awpmd/cut 40.0 uhf free - pair_coeff \* \* + pair_coeff * * pair_coeff 2 2 20.0 Description diff --git a/doc/src/pair_bop.rst b/doc/src/pair_bop.rst index 08c9188a69..5cf3bbb4a8 100644 --- a/doc/src/pair_bop.rst +++ b/doc/src/pair_bop.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style bop +.. index:: pair_style bop -pair\_style bop command -======================= +pair_style bop command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style bop keyword ... @@ -24,12 +24,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style bop - pair_coeff \* \* ../potentials/CdTe_bop Cd Te + pair_coeff * * ../potentials/CdTe_bop Cd Te pair_style bop save - pair_coeff \* \* ../potentials/CdTe.bop.table Cd Te Te + pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te comm_modify cutoff 14.70 Description diff --git a/doc/src/pair_born.rst b/doc/src/pair_born.rst index c753f47b10..1e0dfc5611 100644 --- a/doc/src/pair_born.rst +++ b/doc/src/pair_born.rst @@ -1,46 +1,46 @@ -.. index:: pair\_style born +.. index:: pair_style born -pair\_style born command -======================== +pair_style born command +======================= -pair\_style born/omp command -============================ +pair_style born/omp command +=========================== -pair\_style born/gpu command -============================ +pair_style born/gpu command +=========================== -pair\_style born/coul/long command -================================== - -pair\_style born/coul/long/gpu command -====================================== - -pair\_style born/coul/long/omp command -====================================== - -pair\_style born/coul/msm command +pair_style born/coul/long command ================================= -pair\_style born/coul/msm/omp command +pair_style born/coul/long/gpu command ===================================== -pair\_style born/coul/wolf command -================================== +pair_style born/coul/long/omp command +===================================== -pair\_style born/coul/wolf/gpu command -====================================== +pair_style born/coul/msm command +================================ -pair\_style born/coul/wolf/omp command -====================================== +pair_style born/coul/msm/omp command +==================================== -pair\_style born/coul/dsf command +pair_style born/coul/wolf command ================================= +pair_style born/coul/wolf/gpu command +===================================== + +pair_style born/coul/wolf/omp command +===================================== + +pair_style born/coul/dsf command +================================ + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -71,29 +71,29 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style born 10.0 - pair_coeff \* \* 6.08 0.317 2.340 24.18 11.51 + pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/long 10.0 pair_style born/coul/long 10.0 8. - pair_coeff \* \* 6.08 0.317 2.340 24.18 11.51 + pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/msm 10.0 pair_style born/coul/msm 10.0 8.0 - pair_coeff \* \* 6.08 0.317 2.340 24.18 11.51 + pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/wolf 0.25 10.0 pair_style born/coul/wolf 0.25 10.0 9.0 - pair_coeff \* \* 6.08 0.317 2.340 24.18 11.51 + pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/dsf 0.1 10.0 12.0 - pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 + pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 Description diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst index 3f66365fb2..24c93551cf 100644 --- a/doc/src/pair_brownian.rst +++ b/doc/src/pair_brownian.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style brownian +.. index:: pair_style brownian -pair\_style brownian command -============================ +pair_style brownian command +=========================== -pair\_style brownian/omp command +pair_style brownian/omp command ================================ -pair\_style brownian/poly command -================================= +pair_style brownian/poly command +================================ -pair\_style brownian/poly/omp command -===================================== +pair_style brownian/poly/omp command +==================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style mu flaglog flagfld cutinner cutoff t_target seed flagHI flagVF @@ -35,11 +35,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1) pair_coeff 1 1 2.05 2.8 - pair_coeff \* \* + pair_coeff * * Description """"""""""" diff --git a/doc/src/pair_buck.rst b/doc/src/pair_buck.rst index 127d05ccf8..7c09e7a0ed 100644 --- a/doc/src/pair_buck.rst +++ b/doc/src/pair_buck.rst @@ -1,61 +1,61 @@ -.. index:: pair\_style buck +.. index:: pair_style buck -pair\_style buck command +pair_style buck command ======================== -pair\_style buck/gpu command +pair_style buck/gpu command ============================ -pair\_style buck/intel command +pair_style buck/intel command ============================== -pair\_style buck/kk command +pair_style buck/kk command =========================== -pair\_style buck/omp command +pair_style buck/omp command ============================ -pair\_style buck/coul/cut command +pair_style buck/coul/cut command ================================= -pair\_style buck/coul/cut/gpu command +pair_style buck/coul/cut/gpu command ===================================== -pair\_style buck/coul/cut/intel command +pair_style buck/coul/cut/intel command ======================================= -pair\_style buck/coul/cut/kk command +pair_style buck/coul/cut/kk command ==================================== -pair\_style buck/coul/cut/omp command +pair_style buck/coul/cut/omp command ===================================== -pair\_style buck/coul/long command +pair_style buck/coul/long command ================================== -pair\_style buck/coul/long/gpu command +pair_style buck/coul/long/gpu command ====================================== -pair\_style buck/coul/long/intel command +pair_style buck/coul/long/intel command ======================================== -pair\_style buck/coul/long/kk command +pair_style buck/coul/long/kk command ===================================== -pair\_style buck/coul/long/omp command +pair_style buck/coul/long/omp command ====================================== -pair\_style buck/coul/msm command +pair_style buck/coul/msm command ================================= -pair\_style buck/coul/msm/omp command +pair_style buck/coul/msm/omp command ===================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -81,26 +81,26 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style buck 2.5 - pair_coeff \* \* 100.0 1.5 200.0 - pair_coeff \* \* 100.0 1.5 200.0 3.0 + pair_coeff * * 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 3.0 pair_style buck/coul/cut 10.0 pair_style buck/coul/cut 10.0 8.0 - pair_coeff \* \* 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 8.0 pair_style buck/coul/long 10.0 pair_style buck/coul/long 10.0 8.0 - pair_coeff \* \* 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_style buck/coul/msm 10.0 pair_style buck/coul/msm 10.0 8.0 - pair_coeff \* \* 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 Description diff --git a/doc/src/pair_buck6d_coul_gauss.rst b/doc/src/pair_buck6d_coul_gauss.rst index 823e615784..797f2a8cec 100644 --- a/doc/src/pair_buck6d_coul_gauss.rst +++ b/doc/src/pair_buck6d_coul_gauss.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style buck6d/coul/gauss/dsf +.. index:: pair_style buck6d/coul/gauss/dsf -pair\_style buck6d/coul/gauss/dsf command +pair_style buck6d/coul/gauss/dsf command +======================================== + +pair_style buck6d/coul/gauss/long command ========================================= -pair\_style buck6d/coul/gauss/long command -========================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -34,7 +34,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 @@ -52,7 +52,7 @@ computes a dispersion damped Buckingham potential: .. math:: - E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ + E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ where A and C are a force constant, :math:`\kappa` is an ionic-pair dependent @@ -82,7 +82,7 @@ is thus evaluated as: .. math:: - E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c + E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` diff --git a/doc/src/pair_buck_long.rst b/doc/src/pair_buck_long.rst index fb4fa2cace..1c6701463b 100644 --- a/doc/src/pair_buck_long.rst +++ b/doc/src/pair_buck_long.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style buck/long/coul/long +.. index:: pair_style buck/long/coul/long -pair\_style buck/long/coul/long command +pair_style buck/long/coul/long command ======================================= -pair\_style buck/long/coul/long/omp command +pair_style buck/long/coul/long/omp command =========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2) @@ -36,12 +36,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style buck/long/coul/long cut off 2.5 pair_style buck/long/coul/long cut long 2.5 4.0 pair_style buck/long/coul/long long long 4.0 - pair_coeff \* \* 1 1 + pair_coeff * * 1 1 pair_coeff 1 1 1 3 4 Description diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index f10d7a8d08..78de46d23f 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -1,61 +1,61 @@ -.. index:: pair\_style lj/charmm/coul/charmm +.. index:: pair_style lj/charmm/coul/charmm -pair\_style lj/charmm/coul/charmm command +pair_style lj/charmm/coul/charmm command ========================================= -pair\_style lj/charmm/coul/charmm/intel command +pair_style lj/charmm/coul/charmm/intel command =============================================== -pair\_style lj/charmm/coul/charmm/kk command +pair_style lj/charmm/coul/charmm/kk command ============================================ -pair\_style lj/charmm/coul/charmm/omp command +pair_style lj/charmm/coul/charmm/omp command ============================================= -pair\_style lj/charmm/coul/charmm/implicit command +pair_style lj/charmm/coul/charmm/implicit command ================================================== -pair\_style lj/charmm/coul/charmm/implicit/kk command +pair_style lj/charmm/coul/charmm/implicit/kk command ===================================================== -pair\_style lj/charmm/coul/charmm/implicit/omp command +pair_style lj/charmm/coul/charmm/implicit/omp command ====================================================== -pair\_style lj/charmm/coul/long command +pair_style lj/charmm/coul/long command ======================================= -pair\_style lj/charmm/coul/long/gpu command +pair_style lj/charmm/coul/long/gpu command =========================================== -pair\_style lj/charmm/coul/long/intel command +pair_style lj/charmm/coul/long/intel command ============================================= -pair\_style lj/charmm/coul/long/kk command +pair_style lj/charmm/coul/long/kk command ========================================== -pair\_style lj/charmm/coul/long/opt command +pair_style lj/charmm/coul/long/opt command =========================================== -pair\_style lj/charmm/coul/long/omp command +pair_style lj/charmm/coul/long/omp command =========================================== -pair\_style lj/charmm/coul/msm command +pair_style lj/charmm/coul/msm command ====================================== -pair\_style lj/charmm/coul/msm/omp command +pair_style lj/charmm/coul/msm/omp command ========================================== -pair\_style lj/charmmfsw/coul/charmmfsh command +pair_style lj/charmmfsw/coul/charmmfsh command =============================================== -pair\_style lj/charmmfsw/coul/long command +pair_style lj/charmmfsw/coul/long command ========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -88,30 +88,30 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/charmm/coul/charmm 8.0 10.0 pair_style lj/charmm/coul/charmm 8.0 10.0 7.0 9.0 pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0 pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0 9.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 pair_coeff 1 1 100.0 2.0 150.0 3.5 pair_style lj/charmm/coul/charmm/implicit 8.0 10.0 pair_style lj/charmm/coul/charmm/implicit 8.0 10.0 7.0 9.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 pair_coeff 1 1 100.0 2.0 150.0 3.5 pair_style lj/charmm/coul/long 8.0 10.0 pair_style lj/charmm/coul/long 8.0 10.0 9.0 pair_style lj/charmmfsw/coul/long 8.0 10.0 pair_style lj/charmmfsw/coul/long 8.0 10.0 9.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 pair_coeff 1 1 100.0 2.0 150.0 3.5 pair_style lj/charmm/coul/msm 8.0 10.0 pair_style lj/charmm/coul/msm 8.0 10.0 9.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 pair_coeff 1 1 100.0 2.0 150.0 3.5 Description @@ -162,18 +162,18 @@ artifacts. .. math:: - E = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - E = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - LJ(r) = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] \\ - C(r) = & \frac{C q_i q_j}{ \epsilon r} \\ - S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } + E = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\ + = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ + = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + E = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\ + = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ + = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + LJ(r) = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ + C(r) = & \frac{C q_i q_j}{ \epsilon r} \\ + S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 + \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} + { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } where S(r) is the energy switching function mentioned above for the diff --git a/doc/src/pair_class2.rst b/doc/src/pair_class2.rst index b2bd1e10be..3b005ed517 100644 --- a/doc/src/pair_class2.rst +++ b/doc/src/pair_class2.rst @@ -1,43 +1,43 @@ -.. index:: pair\_style lj/class2 +.. index:: pair_style lj/class2 -pair\_style lj/class2 command -============================= +pair_style lj/class2 command +============================ -pair\_style lj/class2/gpu command -================================= - -pair\_style lj/class2/kk command +pair_style lj/class2/gpu command ================================ -pair\_style lj/class2/omp command -================================= +pair_style lj/class2/kk command +=============================== -pair\_style lj/class2/coul/cut command -====================================== +pair_style lj/class2/omp command +================================ -pair\_style lj/class2/coul/cut/kk command +pair_style lj/class2/coul/cut command +===================================== + +pair_style lj/class2/coul/cut/kk command +======================================== + +pair_style lj/class2/coul/cut/omp command ========================================= -pair\_style lj/class2/coul/cut/omp command +pair_style lj/class2/coul/long command +====================================== + +pair_style lj/class2/coul/long/gpu command ========================================== -pair\_style lj/class2/coul/long command -======================================= +pair_style lj/class2/coul/long/kk command +========================================= -pair\_style lj/class2/coul/long/gpu command -=========================================== - -pair\_style lj/class2/coul/long/kk command +pair_style lj/class2/coul/long/omp command ========================================== -pair\_style lj/class2/coul/long/omp command -=========================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -60,7 +60,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/class2 10.0 pair_coeff \* \* 100.0 2.5 @@ -84,9 +84,9 @@ The *lj/class2* styles compute a 6/9 Lennard-Jones potential given by .. math:: - E = \epsilon \left[ 2 \left(\frac{\sigma}{r}\right)^9 - - 3 \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + E = \epsilon \left[ 2 \left(\frac{\sigma}{r}\right)^9 - + 3 \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c :math:`r_c` is the cutoff. diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst index dec45a5f11..3b8b93e3ff 100644 --- a/doc/src/pair_coeff.rst +++ b/doc/src/pair_coeff.rst @@ -1,13 +1,13 @@ -.. index:: pair\_coeff +.. index:: pair_coeff -pair\_coeff command -=================== +pair_coeff command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff I J args @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 2 1.0 1.0 2.5 pair_coeff 2 \* 1.0 1.0 @@ -56,7 +56,7 @@ same I,J pair. For example, these commands set the coeffs for all I,J pairs, then overwrite the coeffs for just the I,J = 2,3 pair: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff \* \* 1.0 1.0 2.5 pair_coeff 2 3 2.0 1.0 1.12 diff --git a/doc/src/pair_colloid.rst b/doc/src/pair_colloid.rst index 0e3f42f749..f94c163e1d 100644 --- a/doc/src/pair_colloid.rst +++ b/doc/src/pair_colloid.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style colloid +.. index:: pair_style colloid -pair\_style colloid command -=========================== +pair_style colloid command +========================== -pair\_style colloid/gpu command -=============================== +pair_style colloid/gpu command +============================== -pair\_style colloid/omp command -=============================== +pair_style colloid/omp command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style colloid cutoff @@ -23,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style colloid 10.0 - pair_coeff \* \* 25 1.0 10.0 10.0 + pair_coeff * * 25 1.0 10.0 10.0 pair_coeff 1 1 144 1.0 0.0 0.0 3.0 pair_coeff 1 2 75.398 1.0 0.0 10.0 9.0 pair_coeff 2 2 39.478 1.0 10.0 10.0 25.0 diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index 8fdba49f1d..f7fe3dc55a 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -1,23 +1,26 @@ -.. index:: pair\_style comb +.. index:: pair_style comb -pair\_style comb command +pair_style comb command +======================= + +pair_style comb/omp command +=========================== + +pair_style comb3 command ======================== -pair\_style comb/omp command -============================ - -pair\_style comb3 command -========================= - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style comb pair_style comb3 keyword + +.. parsed-literal:: + keyword = *polar* *polar* value = *polar_on* or *polar_off* = whether or not to include atomic polarization @@ -27,14 +30,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style comb - pair_coeff \* \* ../potentials/ffield.comb Si - pair_coeff \* \* ../potentials/ffield.comb Hf Si O + pair_coeff * * ../potentials/ffield.comb Si + pair_coeff * * ../potentials/ffield.comb Hf Si O pair_style comb3 polar_off - pair_coeff \* \* ../potentials/ffield.comb3 O Cu N C O + pair_coeff * * ../potentials/ffield.comb3 O Cu N C O Description """"""""""" @@ -82,9 +85,9 @@ last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* ../potentials/ffield.comb Si Hf O Si + pair_coeff * * ../potentials/ffield.comb Si Hf O Si The first two arguments must be \* \* so as to span all LAMMPS atom types. The first and last Si arguments map LAMMPS atom types 1 and 4 diff --git a/doc/src/pair_cosine_squared.rst b/doc/src/pair_cosine_squared.rst index f69c053af2..c29dda8224 100644 --- a/doc/src/pair_cosine_squared.rst +++ b/doc/src/pair_cosine_squared.rst @@ -1,20 +1,20 @@ -.. index:: pair\_style cosine/squared +.. index:: pair_style cosine/squared -pair\_style cosine/squared command -================================== +pair_style cosine/squared command +================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style cosine/squared cutoff * cutoff = global cutoff for cosine-squared interactions (distance units) -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff i j eps sigma pair_coeff i j eps sigma cutoff @@ -31,7 +31,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style cosine/squared 3.0 pair_coeff \* \* 1.0 1.3 diff --git a/doc/src/pair_smd_ulsph.rst b/doc/src/pair_smd_ulsph.rst index 8586a072db..32a49b14ea 100644 --- a/doc/src/pair_smd_ulsph.rst +++ b/doc/src/pair_smd_ulsph.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style smd/ulsph +.. index:: pair_style smd/ulsph -pair\_style smd/ulsph command +pair_style smd/ulsph command ============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smd/ulsph args @@ -22,9 +22,9 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS - pair_style smd/ulsph \*DENSITY_CONTINUITY \*VELOCITY_GRADIENT \*NO_GRADIENT_CORRECTION + pair_style smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION Description """"""""""" @@ -36,11 +36,11 @@ Smooth-Particle Hydrodynamics algorithm. This pair style is invoked similar to the following command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_style smd/ulsph \*DENSITY_CONTINUITY \*VELOCITY_GRADIENT \*NO_GRADIENT_CORRECTION - pair_coeff i j \*COMMON rho0 c0 Q1 Cp hg & - \*END + pair_style smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION + pair_coeff i j *COMMON rho0 c0 Q1 Cp hg & + *END Here, *i* and *j* denote the *LAMMPS* particle types for which this pair style is defined. Note that *i* and *j* can be different, i.e., From 91c31da576ec43d375bc93b6f3ea4e4341da5345 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 12:52:21 +0100 Subject: [PATCH 143/187] remove trailing whitespace --- src/USER-DRUDE/pair_thole.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index ea11b2b679..129ed57900 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -367,10 +367,10 @@ double PairThole::single(int i, int j, int itype, int jtype, { double r2inv,rinv,r,phicoul; double qi,qj,factor_f,factor_e,dcoul,asr,exp_asr; - + // single() has no information about topology or Drude particles. // Charges qi and qj are defined by the user (or 1.0 by defaut) - + qi = atom->q[i]; qj = atom->q[j]; From 526c9a548fcc9b4c1172ff9bba9168d23018d9d7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 12:58:10 +0100 Subject: [PATCH 144/187] need to set single_enable to 0 after single() was removed --- src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 9b61bebaf6..f5d5467a9c 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -54,6 +54,7 @@ using namespace MathConst; PairLJCutTholeLong::PairLJCutTholeLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; + single_enable = 0; writedata = 1; ftable = NULL; qdist = 0.0; From c92378eacaf64c3a7ed1002f741446cfb297d71f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 13:12:14 +0100 Subject: [PATCH 145/187] add explanation of use of group2 and document effect of compute group --- doc/src/compute_ptm_atom.rst | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index f4493e34d2..503c8df168 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -15,7 +15,7 @@ Syntax * ptm/atom = style name of this compute command * structures = structure types to search for * threshold = lattice distortion threshold (RMSD) -* group2-ID determines which groups are used for neighbor selection (optional, default "all") +* group2-ID determines which group is used for neighbor selection (optional, default "all") Examples """""""" @@ -83,7 +83,9 @@ The neighbor list needed to compute this quantity is constructed each time the calculation is performed (e.g. each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each with a -*ptm/atom* style. +*ptm/atom* style. By default the compute processes **all** neighbors +unless the optional *group2-ID* argument is given, then only members +of that group are considered as neighbors. **Output info:** @@ -107,6 +109,7 @@ The interatomic distance is computed from the scale factor in the RMSD equation. The (qw,qx,qy,qz) parameters represent the orientation of the local structure in quaternion form. The reference coordinates for each template (from which the orientation is determined) can be found in the *ptm\_constants.h* file in the PTM source directory. +For atoms that are not within the compute group-ID, all values are set to zero. Restrictions """""""""""" From f81b963a8aed439e0556cacbe86a712659d658bd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 13:12:39 +0100 Subject: [PATCH 146/187] more strict argument checking and initializing output data to zero --- src/USER-PTM/compute_ptm_atom.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 8a64e5c29d..df6a01e6c6 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -62,7 +62,7 @@ static const char cite_user_ptm_package[] = ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(NULL), output(NULL) { - if (narg < 5) + if (narg < 5 || narg > 6) error->all(FLERR, "Illegal compute ptm/atom command"); char *structures = arg[3]; @@ -283,6 +283,10 @@ void ComputePTMAtom::compute_peratom() { int *mask = atom->mask; ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, group2bit}; + // zero output + + memset(output,0,nmax*NUM_COLUMNS*sizeof(double)); + for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; From 49b07a23608b23d4fc1f7052f6abeb6d1b029895 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 26 Feb 2020 09:42:59 -0700 Subject: [PATCH 147/187] Keep original chunksize value set by user in case atom count changes --- src/KOKKOS/pair_snap_kokkos.h | 2 +- src/KOKKOS/pair_snap_kokkos_impl.h | 2 +- src/SNAP/pair_snap.cpp | 4 ++-- src/SNAP/pair_snap.h | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 8586c4bdab..f20ab34231 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -122,7 +122,7 @@ protected: t_dbvec dbvec; SNAKokkos snaKK; - int inum,max_neighs,chunk_offset; + int inum,max_neighs,chunk_size,chunk_offset; int eflag,vflag; diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index e8a5c115c9..32b63cb776 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -198,7 +198,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) d_ninside = Kokkos::View("PairSNAPKokkos:ninside",inum); } - chunk_size = MIN(chunk_size,inum); + chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user chunk_offset = 0; snaKK.grow_rij(chunk_size,max_neighs); diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 78250c4718..8c252cca1d 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -635,7 +635,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) switchflag = 1; bzeroflag = 1; quadraticflag = 0; - chunk_size = 2000; + chunksize = 2000; // open SNAP parameter file on proc 0 @@ -700,7 +700,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) else if (strcmp(keywd,"quadraticflag") == 0) quadraticflag = atoi(keyval); else if (strcmp(keywd,"chunksize") == 0) - chunk_size = atoi(keyval); + chunksize = atoi(keyval); else error->all(FLERR,"Incorrect SNAP parameter file"); } diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index 0c387a9073..cec2d85df1 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -59,7 +59,7 @@ protected: double** bispectrum; // bispectrum components for all atoms in list int *map; // mapping from atom types to elements int twojmax, switchflag, bzeroflag; - int chunk_size; + int chunksize; double rfac0, rmin0, wj1, wj2; int rcutfacflag, twojmaxflag; // flags for required parameters int beta_max; // length of beta From 275626a1defccd0ba0887ab567ea1c7cac5c3567 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 13:57:11 -0500 Subject: [PATCH 148/187] re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only --- examples/USER/misc/entropy/log.entropy | 72 +++++++++++++------------- src/USER-MISC/compute_entropy_atom.cpp | 10 ++-- 2 files changed, 43 insertions(+), 39 deletions(-) diff --git a/examples/USER/misc/entropy/log.entropy b/examples/USER/misc/entropy/log.entropy index 333214ada8..3545c74020 100644 --- a/examples/USER/misc/entropy/log.entropy +++ b/examples/USER/misc/entropy/log.entropy @@ -1,4 +1,4 @@ -LAMMPS (4 Jan 2019) +LAMMPS (18 Feb 2020) units metal atom_style full @@ -6,7 +6,7 @@ atom_style full read_data data.interface Reading data file ... triclinic box = (0 0 0) to (138.4 34.57 34.57) with tilt (0 0 0) - 4 by 1 by 1 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 4096 atoms reading velocities ... @@ -18,6 +18,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors + special bonds CPU = 0.00048995 secs + read_data CPU = 0.0104239 secs mass 1 22.98977 neigh_modify delay 10 every 1 @@ -45,28 +47,28 @@ fix 1 all nph x 1. 1. 10. fix 2 all temp/csvr 350. 350. 0.1 64582 run 1000 -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) +WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) +WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) +WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) +WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.2 ghost atom cutoff = 13.2 binsize = 6.6, bins = 21 6 6 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair eam/fs, perpetual, half/full from (2) + 5 neighbor lists, perpetual/occasional/extra = 3 2 0 + (1) pair eam/fs, perpetual attributes: half, newton on - pair build: halffull/newton + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard + (2) compute entropy/atom, occasional, copy from (4) + attributes: full, newton on + pair build: copy stencil: none bin: none - (2) compute entropy/atom, perpetual - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard - (3) compute entropy/atom, perpetual, copy from (2) + (3) compute entropy/atom, occasional, copy from (4) attributes: full, newton on pair build: copy stencil: none @@ -85,35 +87,35 @@ Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.002 -Per MPI rank memory allocation (min/avg/max) = 19.6 | 19.6 | 19.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 58.81 | 58.81 | 58.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 500 359.33769 -4285.2472 0 -4095.0424 472.02043 165847.09 1000 348.99683 -4276.2282 0 -4091.4971 149.38771 166965.86 -Loop time of 4.4394 on 4 procs for 1000 steps with 4096 atoms +Loop time of 20.309 on 1 procs for 1000 steps with 4096 atoms -Performance: 38.924 ns/day, 0.617 hours/ns, 225.256 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 8.509 ns/day, 2.821 hours/ns, 49.239 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5298 | 3.5931 | 3.6669 | 2.6 | 80.94 -Bond | 8.2099e-05 | 0.00011444 | 0.00014673 | 0.0 | 0.00 -Neigh | 0.43384 | 0.4445 | 0.45558 | 1.4 | 10.01 -Comm | 0.048904 | 0.11122 | 0.16728 | 12.7 | 2.51 -Output | 0.22595 | 0.22595 | 0.22596 | 0.0 | 5.09 -Modify | 0.053103 | 0.053795 | 0.054549 | 0.3 | 1.21 -Other | | 0.01068 | | | 0.24 +Pair | 17.851 | 17.851 | 17.851 | 0.0 | 87.89 +Bond | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 +Neigh | 1.5377 | 1.5377 | 1.5377 | 0.0 | 7.57 +Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 0.41 +Output | 0.59598 | 0.59598 | 0.59598 | 0.0 | 2.93 +Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.02 +Other | | 0.03411 | | | 0.17 -Nlocal: 1024 ave 1040 max 1001 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Nghost: 4614.25 ave 4700 max 4540 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 121747 ave 126398 max 116930 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -FullNghs: 243494 ave 252523 max 233841 min -Histogram: 1 0 0 1 0 0 1 0 0 1 +Nlocal: 4096 ave 4096 max 4096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11116 ave 11116 max 11116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 486987 ave 486987 max 486987 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 973974 ave 973974 max 973974 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973974 Ave neighs/atom = 237.787 @@ -121,4 +123,4 @@ Ave special neighs/atom = 0 Neighbor list builds = 13 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:20 diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index 7d7a7d20cd..2641ec9313 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -141,12 +141,14 @@ void ComputeEntropyAtom::init() neighbor->requests[irequest]->compute = 1; neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; if (avg_flag) { // need a full neighbor list with neighbors of the ghost atoms + neighbor->requests[irequest]->occasional = 0; neighbor->requests[irequest]->ghost = 1; } else { - // need a full neighbor list + // need a regular full neighbor list + // can build it occasionally + neighbor->requests[irequest]->occasional = 1; neighbor->requests[irequest]->ghost = 0; } @@ -196,9 +198,9 @@ void ComputeEntropyAtom::compute_peratom() } } - // invoke full neighbor list (will copy or build if necessary) + // invoke occasional neighbor list build (if not perpetual) - neighbor->build_one(list); + if (!avg_flag) neighbor->build_one(list); inum = list->inum + list->gnum; ilist = list->ilist; From 3563d2f10de0da182455ff7b708b163f13e90438 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Feb 2020 15:55:20 -0500 Subject: [PATCH 149/187] remove references to html-offline and only produce the offline viewable html manual --- doc/Makefile | 43 +++------------------ doc/src/Manual_build.rst | 27 +++++-------- doc/utils/sphinx-config/conf.py | 3 ++ doc/utils/sphinx-config/false_positives.txt | 1 + 4 files changed, 20 insertions(+), 54 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index 55402862e0..61fc2a0bc7 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -29,14 +29,13 @@ endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -.PHONY: help clean-all clean clean-spelling epub mobi rst html html-offline pdf spelling anchor_check style_check +.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check # ------------------------------------------ help: @echo "Please use \`make ' where is one of" @echo " html create HTML doc pages in html dir" - @echo " html-offline create offline viewable HTML doc pages in html-offline dir" @echo " pdf create Developer.pdf and Manual.pdf in this dir" @echo " fetch fetch HTML and PDF files from LAMMPS web site" @echo " epub create ePUB format manual for e-book readers" @@ -55,12 +54,12 @@ clean-all: clean rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees $(BUILDDIR)/mathjax clean: clean-spelling - rm -rf html epub latex html-offline + rm -rf html epub latex clean-spelling: rm -rf spelling -html: $(ANCHORCHECK) +html: $(ANCHORCHECK) $(MATHJAX) @(\ . $(VENV)/bin/activate ;\ sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ @@ -85,40 +84,10 @@ html: $(ANCHORCHECK) @rm -rf html/USER/.[sg]* @rm -rf html/USER/*/.[sg]* @rm -rf html/USER/*/*.[sg]* + @mkdir -p html/_static/mathjax + @cp -r $(MATHJAX)/es5 html/_static/mathjax/ @echo "Build finished. The HTML pages are in doc/html." - -html-offline: $(ANCHORCHECK) $(MATHJAX) - @(\ - . $(VENV)/bin/activate ;\ - sphinx-build $(SPHINXEXTRA) -D mathjax_path=mathjax/es5/tex-mml-chtml.js \ - -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html-offline ;\ - echo "############################################" ;\ - rst_anchor_check src/*.rst ;\ - python utils/check-packages.py -s ../src -d src ;\ - env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ - python utils/check-styles.py -s ../src -d src ;\ - echo "############################################" ;\ - deactivate ;\ - ) - -rm html/searchindex.js - @rm -rf html-offline/_sources - @rm -rf html-offline/PDF - @rm -rf html-offline/USER - @rm -rf html-offline/JPG - @cp -r src/PDF html-offline/PDF - @cp -r src/USER html-offline/USER - @mkdir -p html-offline/JPG - @cp `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html-offline/JPG/ - @rm -rf html-offline/PDF/.[sg]* - @rm -rf html-offline/USER/.[sg]* - @rm -rf html-offline/USER/*/.[sg]* - @rm -rf html-offline/USER/*/*.[sg]* - @echo "Build finished. The HTML pages are in doc/html-offline." - @mkdir -p html-offline/_static/mathjax - @cp -r $(MATHJAX)/es5 html-offline/_static/mathjax/ - - spelling: $(VENV) utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ @@ -232,7 +201,7 @@ $(VENV): ) $(MATHJAX): - @git clone https://github.com/mathjax/MathJax.git mathjax + @git clone --depth 1 https://github.com/mathjax/MathJax.git mathjax $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 707f81d8da..26c32c0ccb 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -9,7 +9,6 @@ sub-directories and optionally 2 PDF files and 2 e-book format files: src # content files for LAMMPS documentation html # HTML version of the LAMMPS manual (see html/Manual.html) - html-offline # Offline viewable HTML version of the LAMMPS manual (see html/Manual.html) tools # tools and settings for building the documentation Manual.pdf # large PDF version of entire manual Developer.pdf # small PDF with info about how LAMMPS is structured @@ -31,21 +30,16 @@ a. You can "fetch" the current HTML and PDF files from the LAMMPS web changes (but your source code will not, unless you update your local repository). -b. You can build the HTML and PDF files yourself, by typing "make html" - or "make html-offline" followed by "make pdf". This requires various - tools including Sphinx, which the build process will attempt to - download and install automatically into a virtual environment in the - folder doc/docenv, if not already available. This download is - required only once. The default HTML version in the html folder - requires internet access to view the embedded math expressions. To - be able to view the math offline, some extra data and javascript code - needs to be downloaded and the HTML generation needs to be changed to - reference them. When typing "make html-offline" this is done - automatically. Same as for the sphinx tool and its extensions, this - download is required only once. After that also the processing of - the documentation can be done without internet access. To generate - the PDF version of the manual, additionally the PDFLaTeX software and - several LaTeX packages are required. +b. You can build the HTML or PDF files yourself, by typing "make html" + or "make pdf". This requires various tools including Sphinx, git, + and the MathJax javascript library, which the build process will attempt + to download automatically into a virtual environment in the folder + doc/docenv and the folder mathjax, respectively, if not already available. + This download is required only once, unless you type "make clean-all". + After that, viewing and processing of the documentation can be done + without internet access. To generate the PDF version of the manual, + the PDFLaTeX software and several LaTeX packages are required as well. + However, those cannot be installed automatically at the moment. ---------- @@ -59,7 +53,6 @@ the doc directory. Documentation Build Options: make html # generate HTML in html dir using Sphinx - make html-offline # generate offline viewable HTML in html-offline dir using Sphinx make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) # in doc dir via htmldoc and pdflatex make fetch # fetch HTML doc pages and 2 PDF files from web site diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 5f5642a622..235eed70de 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -210,6 +210,9 @@ if 'epub' in sys.argv: else: html_math_renderer = 'mathjax' +# use relative path for mathjax, so it is looked for in the +# html tree and the manual becomes readable when offline +mathjax_path = 'mathjax/es5/tex-mml-chtml.js' # -- Options for LaTeX output --------------------------------------------- latex_elements = { diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3e83477de6..a0a0535c71 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1638,6 +1638,7 @@ Masuhiro Matchett Materias mathbf +mathjax matlab matplotlib Matsubara From 9ef5949798203ca98fb49d781bc40d53c20034f6 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 26 Feb 2020 16:31:05 -0500 Subject: [PATCH 150/187] Second batch of index cleanup and code-blocks --- doc/src/pair_coul.rst | 167 +++++++++-------- doc/src/pair_coul_diel.rst | 14 +- doc/src/pair_coul_shield.rst | 16 +- doc/src/pair_cs.rst | 38 ++-- doc/src/pair_dipole.rst | 52 +++--- doc/src/pair_dpd.rst | 38 ++-- doc/src/pair_dpd_fdt.rst | 34 ++-- doc/src/pair_drip.rst | 34 ++-- doc/src/pair_dsmc.rst | 18 +- doc/src/pair_e3b.rst | 18 +- doc/src/pair_eam.rst | 126 ++++++------- doc/src/pair_edip.rst | 36 ++-- doc/src/pair_eff.rst | 15 +- doc/src/pair_eim.rst | 24 +-- doc/src/pair_exp6_rx.rst | 24 +-- doc/src/pair_extep.rst | 14 +- doc/src/pair_fep_soft.rst | 130 +++++++------- doc/src/pair_gauss.rst | 30 ++-- doc/src/pair_gayberne.rst | 24 +-- doc/src/pair_gran.rst | 38 ++-- doc/src/pair_granular.rst | 20 +-- doc/src/pair_gromacs.rst | 38 ++-- doc/src/pair_gw.rst | 25 ++- doc/src/pair_hbond_dreiding.rst | 24 +-- doc/src/pair_hybrid.rst | 71 ++++---- doc/src/pair_ilp_graphene_hbn.rst | 44 ++--- doc/src/pair_kim.rst | 16 +- doc/src/pair_kolmogorov_crespi_full.rst | 20 +-- doc/src/pair_kolmogorov_crespi_z.rst | 22 +-- doc/src/pair_lcbop.rst | 16 +- doc/src/pair_lebedeva_z.rst | 14 +- doc/src/pair_line_lj.rst | 12 +- doc/src/pair_lj.rst | 190 ++++++++++---------- doc/src/pair_lj96.rst | 22 +-- doc/src/pair_lj_cubic.rst | 20 +-- doc/src/pair_lj_expand.rst | 42 ++--- doc/src/pair_lj_long.rst | 38 ++-- doc/src/pair_lj_smooth.rst | 26 +-- doc/src/pair_lj_smooth_linear.rst | 16 +- doc/src/pair_lj_switch3_coulgauss_long.rst | 10 +- doc/src/pair_local_density.rst | 12 +- doc/src/pair_lubricate.rst | 28 +-- doc/src/pair_lubricateU.rst | 16 +- doc/src/pair_mdf.rst | 26 +-- doc/src/pair_meam_spline.rst | 26 +-- doc/src/pair_meam_sw_spline.rst | 14 +- doc/src/pair_meamc.rst | 31 ++-- doc/src/pair_meso.rst | 34 ++-- doc/src/pair_mesocnt.rst | 12 +- doc/src/pair_mgpt.rst | 16 +- doc/src/pair_mie.rst | 22 +-- doc/src/pair_mm3_switch3_coulgauss_long.rst | 26 +-- doc/src/pair_modify.rst | 22 +-- doc/src/pair_momb.rst | 10 +- 54 files changed, 935 insertions(+), 936 deletions(-) diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index be586a6510..a5d0a0f42f 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -1,88 +1,88 @@ -.. index:: pair\_style coul/cut +.. index:: pair_style coul/cut -pair\_style coul/cut command -============================ +pair_style coul/cut command +=========================== -pair\_style coul/cut/gpu command -================================ - -pair\_style coul/cut/kk command +pair_style coul/cut/gpu command =============================== -pair\_style coul/cut/omp command -================================ - -pair\_style coul/debye command +pair_style coul/cut/kk command ============================== -pair\_style coul/debye/gpu command -================================== - -pair\_style coul/debye/kk command -================================= - -pair\_style coul/debye/omp command -================================== - -pair\_style coul/dsf command -============================ - -pair\_style coul/dsf/gpu command -================================ - -pair\_style coul/dsf/kk command +pair_style coul/cut/omp command =============================== -pair\_style coul/dsf/omp command -================================ - -pair\_style coul/long command +pair_style coul/debye command ============================= -pair\_style coul/long/omp command +pair_style coul/debye/gpu command ================================= -pair\_style coul/long/gpu command +pair_style coul/debye/kk command +================================ + +pair_style coul/debye/omp command ================================= -pair\_style coul/long/kk command -================================ +pair_style coul/dsf command +=========================== -pair\_style coul/msm command -============================ +pair_style coul/dsf/gpu command +=============================== -pair\_style coul/msm/omp command -================================ - -pair\_style coul/streitz command -================================ - -pair\_style coul/wolf command -============================= - -pair\_style coul/wolf/kk command -================================ - -pair\_style coul/wolf/omp command -================================= - -pair\_style tip4p/cut command -============================= - -pair\_style tip4p/long command +pair_style coul/dsf/kk command ============================== -pair\_style tip4p/cut/omp command -================================= +pair_style coul/dsf/omp command +=============================== -pair\_style tip4p/long/omp command -================================== +pair_style coul/long command +============================ + +pair_style coul/long/omp command +================================ + +pair_style coul/long/gpu command +================================ + +pair_style coul/long/kk command +=============================== + +pair_style coul/msm command +=========================== + +pair_style coul/msm/omp command +=============================== + +pair_style coul/streitz command +=============================== + +pair_style coul/wolf command +============================ + +pair_style coul/wolf/kk command +=============================== + +pair_style coul/wolf/omp command +================================ + +pair_style tip4p/cut command +============================ + +pair_style tip4p/long command +============================= + +pair_style tip4p/cut/omp command +================================ + +pair_style tip4p/long/omp command +================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/cut cutoff pair_style coul/debye kappa cutoff @@ -102,37 +102,37 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/cut 2.5 - pair_coeff \* \* + pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/debye 1.4 3.0 - pair_coeff \* \* + pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/dsf 0.05 10.0 - pair_coeff \* \* + pair_coeff * * pair_style coul/long 10.0 - pair_coeff \* \* + pair_coeff * * pair_style coul/msm 10.0 - pair_coeff \* \* + pair_coeff * * pair_style coul/wolf 0.2 9.0 - pair_coeff \* \* + pair_coeff * * pair_style coul/streitz 12.0 ewald pair_style coul/streitz 12.0 wolf 0.30 - pair_coeff \* \* AlO.streitz Al O + pair_coeff * * AlO.streitz Al O pair_style tip4p/cut 1 2 7 8 0.15 12.0 - pair_coeff \* \* + pair_coeff * * pair_style tip4p/long 1 2 7 8 0.15 10.0 - pair_coeff \* \* + pair_coeff * * Description """"""""""" @@ -142,7 +142,7 @@ potential given by .. math:: - E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where C is an energy-conversion constant, Qi and Qj are the charges on @@ -159,7 +159,7 @@ Coulombic term, given by .. math:: - E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c + E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c where :math:`\kappa` is the Debye length. This potential is another way to @@ -174,9 +174,8 @@ shifted force model described in :ref:`Fennell `, given by: .. math:: - E = - q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + - \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c where :math:`\alpha` is the damping parameter and erfc() is the @@ -194,10 +193,10 @@ summation method, described in :ref:`Wolf `, given by: .. math:: - E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + - \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and erc() and erfc() are @@ -228,11 +227,11 @@ the :doc:`pair_style hybrid/overlay ` command. Likewise, charge equilibration must be performed via the :doc:`fix qeq/slater ` command. For example: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy - pair_coeff \* \* coul/streitz AlO.streitz Al O - pair_coeff \* \* eam/alloy AlO.eam.alloy Al O + pair_coeff * * coul/streitz AlO.streitz Al O + pair_coeff * * eam/alloy AlO.eam.alloy Al O fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz The keyword *wolf* in the coul/streitz command denotes computing @@ -242,7 +241,7 @@ coul/wolf potential above. Alternatively, Coulombic interactions can be computed via an Ewald summation. For example: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy kspace_style ewald 1e-6 diff --git a/doc/src/pair_coul_diel.rst b/doc/src/pair_coul_diel.rst index 361a33f568..47b93387d3 100644 --- a/doc/src/pair_coul_diel.rst +++ b/doc/src/pair_coul_diel.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style coul/diel +.. index:: pair_style coul/diel -pair\_style coul/diel command -============================= +pair_style coul/diel command +============================ -pair\_style coul/diel/omp command -================================= +pair_style coul/diel/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/diel cutoff @@ -20,7 +20,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/diel 3.5 pair_coeff 1 4 78. 1.375 0.112 diff --git a/doc/src/pair_coul_shield.rst b/doc/src/pair_coul_shield.rst index 5e0cb11933..97df7d4a13 100644 --- a/doc/src/pair_coul_shield.rst +++ b/doc/src/pair_coul_shield.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style coul/shield +.. index:: pair_style coul/shield -pair\_style coul/shield command -=============================== +pair_style coul/shield command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/shield cutoff tap_flag @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style coul/shield 16.0 1 pair_coeff 1 2 0.70 @@ -41,9 +41,9 @@ the pair style :doc:`ilp/graphene/hbn ` .. math:: - E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst index 20d94af432..ebbbdcaeca 100644 --- a/doc/src/pair_cs.rst +++ b/doc/src/pair_cs.rst @@ -1,40 +1,40 @@ -.. index:: pair\_style born/coul/dsf/cs +.. index:: pair_style born/coul/dsf/cs -pair\_style born/coul/dsf/cs command +pair_style born/coul/dsf/cs command ==================================== -pair\_style born/coul/long/cs command +pair_style born/coul/long/cs command ===================================== -pair\_style born/coul/long/cs/gpu command +pair_style born/coul/long/cs/gpu command ========================================= -pair\_style born/coul/wolf/cs command +pair_style born/coul/wolf/cs command ===================================== -pair\_style born/coul/wolf/cs/gpu command +pair_style born/coul/wolf/cs/gpu command ========================================= -pair\_style buck/coul/long/cs command +pair_style buck/coul/long/cs command ===================================== -pair\_style coul/long/cs command +pair_style coul/long/cs command ================================ -pair\_style coul/long/cs/gpu command +pair_style coul/long/cs/gpu command ==================================== -pair\_style coul/wolf/cs command +pair_style coul/wolf/cs command ================================ -pair\_style lj/cut/coul/long/cs command +pair_style lj/cut/coul/long/cs command ======================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -71,33 +71,33 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style born/coul/dsf/cs 0.1 10.0 12.0 - pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 + pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style born/coul/long/cs 10.0 8.0 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/wolf/cs 0.25 10.0 12.0 - pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 + pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style buck/coul/long/cs 10.0 pair_style buck/coul/long/cs 10.0 8.0 - pair_coeff \* \* 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_style coul/long/cs 10.0 - pair_coeff \* \* + pair_coeff * * pair_style coul/wolf/cs 0.2 9.0 - pair_coeff \* \* + pair_coeff * * pair_style lj/cut/coul/long/cs 10.0 pair_style lj/cut/coul/long/cs 10.0 8.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index 3f1cbf664f..6d685f27c3 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -1,37 +1,37 @@ -.. index:: pair\_style lj/cut/dipole/cut +.. index:: pair_style lj/cut/dipole/cut -pair\_style lj/cut/dipole/cut command -===================================== +pair_style lj/cut/dipole/cut command +==================================== -pair\_style lj/cut/dipole/cut/gpu command -========================================= +pair_style lj/cut/dipole/cut/gpu command +======================================== -pair\_style lj/cut/dipole/cut/omp command -========================================= +pair_style lj/cut/dipole/cut/omp command +======================================== -pair\_style lj/sf/dipole/sf command -=================================== +pair_style lj/sf/dipole/sf command +================================== -pair\_style lj/sf/dipole/sf/gpu command -======================================= - -pair\_style lj/sf/dipole/sf/omp command -======================================= - -pair\_style lj/cut/dipole/long command +pair_style lj/sf/dipole/sf/gpu command ====================================== -pair\_style lj/cut/dipole/long/gpu command -========================================== +pair_style lj/sf/dipole/sf/omp command +====================================== -pair\_style lj/long/dipole/long command -======================================= +pair_style lj/cut/dipole/long command +===================================== + +pair_style lj/cut/dipole/long/gpu command +========================================= + +pair_style lj/long/dipole/long command +====================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut/dipole/cut cutoff (cutoff2) pair_style lj/sf/dipole/sf cutoff (cutoff2) @@ -61,23 +61,23 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut/dipole/cut 10.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/sf/dipole/sf 9.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/cut/dipole/long 10.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/long/dipole/long long long 3.5 10.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 Description diff --git a/doc/src/pair_dpd.rst b/doc/src/pair_dpd.rst index bf537a1006..a827627870 100644 --- a/doc/src/pair_dpd.rst +++ b/doc/src/pair_dpd.rst @@ -1,31 +1,31 @@ -.. index:: pair\_style dpd +.. index:: pair_style dpd -pair\_style dpd command -======================= +pair_style dpd command +====================== -pair\_style dpd/gpu command -=========================== +pair_style dpd/gpu command +========================== -pair\_style dpd/intel command -============================= +pair_style dpd/intel command +============================ -pair\_style dpd/omp command -=========================== +pair_style dpd/omp command +========================== -pair\_style dpd/tstat command -============================= +pair_style dpd/tstat command +============================ -pair\_style dpd/tstat/gpu command -================================= +pair_style dpd/tstat/gpu command +================================ -pair\_style dpd/tstat/omp command -================================= +pair_style dpd/tstat/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style dpd T cutoff seed pair_style dpd/tstat Tstart Tstop cutoff seed @@ -39,14 +39,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style dpd 1.0 2.5 34387 - pair_coeff \* \* 3.0 1.0 + pair_coeff * * 3.0 1.0 pair_coeff 1 1 3.0 1.0 1.0 pair_style dpd/tstat 1.0 1.0 2.5 34387 - pair_coeff \* \* 1.0 + pair_coeff * * 1.0 pair_coeff 1 1 1.0 1.0 Description diff --git a/doc/src/pair_dpd_fdt.rst b/doc/src/pair_dpd_fdt.rst index dfde24a8e2..fecd602c50 100644 --- a/doc/src/pair_dpd_fdt.rst +++ b/doc/src/pair_dpd_fdt.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style dpd/fdt +.. index:: pair_style dpd/fdt -pair\_style dpd/fdt command -=========================== +pair_style dpd/fdt command +========================== -pair\_style dpd/fdt/energy command -================================== +pair_style dpd/fdt/energy command +================================= -pair\_style dpd/fdt/energy/kk command -===================================== +pair_style dpd/fdt/energy/kk command +==================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -35,13 +35,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style dpd/fdt 300.0 2.5 34387 - pair_coeff \* \* 3.0 1.0 2.5 + pair_coeff * * 3.0 1.0 2.5 pair_style dpd/fdt/energy 2.5 34387 - pair_coeff \* \* 3.0 1.0 0.1 2.5 + pair_coeff * * 3.0 1.0 0.1 2.5 Description """"""""""" @@ -107,18 +107,18 @@ energies are computed within style *dpd/fdt/energy* as: .. math:: du_{i}^{cond} = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\ - du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - - \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - - \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} + du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - + \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - + \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} where .. math:: - \alpha_{ij}^{2} = & 2k_{B}\kappa_{ij} \\ - \sigma^{2}_{ij} = & 2\gamma_{ij}k_{B}\Theta_{ij} \\ - \Theta_{ij}^{-1} = & \frac{1}{2}(\frac{1}{\theta_{i}}+\frac{1}{\theta_{j}}) + \alpha_{ij}^{2} = & 2k_{B}\kappa_{ij} \\ + \sigma^{2}_{ij} = & 2\gamma_{ij}k_{B}\Theta_{ij} \\ + \Theta_{ij}^{-1} = & \frac{1}{2}(\frac{1}{\theta_{i}}+\frac{1}{\theta_{j}}) :math:`\zeta_ij^q` is a second Gaussian random number with zero mean and unit diff --git a/doc/src/pair_drip.rst b/doc/src/pair_drip.rst index efff4ce25b..e2dc88648f 100644 --- a/doc/src/pair_drip.rst +++ b/doc/src/pair_drip.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style drip +.. index:: pair_style drip -pair\_style drip command -======================== +pair_style drip command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay drip [styles ...] @@ -17,19 +17,19 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay drip - pair_coeff \* \* none - pair_coeff \* \* drip C.drip C + pair_coeff * * none + pair_coeff * * drip C.drip C pair_style hybrid/overlay drip rebo - pair_coeff \* \* drip C.drip C - pair_coeff \* \* rebo CH.airebo C + pair_coeff * * drip C.drip C + pair_coeff * * rebo CH.airebo C pair_style hybrid/overlay drip rebo - pair_coeff \* \* drip C.drip C NULL - pair_coeff \* \* rebo CH.airebo C H + pair_coeff * * drip C.drip C NULL + pair_coeff * * rebo CH.airebo C H Description """"""""""" @@ -46,7 +46,7 @@ The total potential energy of a system is \phi_{ij} = &f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+ g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] -where the *r\^-6* term models the attractive London dispersion, +where the :math:`r^{-6}` term models the attractive London dispersion, the exponential term is designed to capture the registry effect due to overlapping *pi* bonds, and *fc* is a cutoff function. @@ -85,9 +85,9 @@ types and you want all of them to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* drip C.drip C C C + pair_coeff * * drip C.drip C C C If a mapping value is specified as NULL, the mapping is not performed. This could be useful when DRIP is used to model part of the system where other @@ -96,11 +96,11 @@ and H of atom type 2, you can use the following command to inform DRIP not to model H atoms: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay drip rebo - pair_coeff \* \* drip C.drip C NULL - pair_coeff \* \* rebo CH.airebo C H + pair_coeff * * drip C.drip C NULL + pair_coeff * * rebo CH.airebo C H .. note:: diff --git a/doc/src/pair_dsmc.rst b/doc/src/pair_dsmc.rst index 7848486eac..c42e6e5b82 100644 --- a/doc/src/pair_dsmc.rst +++ b/doc/src/pair_dsmc.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style dsmc +.. index:: pair_style dsmc -pair\_style dsmc command -======================== +pair_style dsmc command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample @@ -22,10 +22,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style dsmc 2.5 34387 10 1.0 100 20 - pair_coeff \* \* 1.0 + pair_coeff * * 1.0 pair_coeff 1 1 1.0 Description @@ -74,7 +74,7 @@ the "fix nve/noforce" time integration fix for the DSMC particles, e.g. -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all nve/noforce @@ -85,7 +85,7 @@ on the same processor. To ensure this occurs, you should use these commands: -.. parsed-literal:: +.. code-block:: LAMMPS neighbor 0.0 bin neigh_modify every 1 delay 0 check no @@ -105,7 +105,7 @@ uniform, which will not give good DSMC collision rates. Specify as in the following: -.. parsed-literal:: +.. code-block:: LAMMPS velocity all create 594.6 87287 loop geom dist gaussian diff --git a/doc/src/pair_e3b.rst b/doc/src/pair_e3b.rst index 468c306620..84c793d192 100644 --- a/doc/src/pair_e3b.rst +++ b/doc/src/pair_e3b.rst @@ -1,21 +1,21 @@ -.. index:: pair\_style e3b +.. index:: pair_style e3b -pair\_style e3b command -======================= +pair_style e3b command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style e3b Otype * Otype = atom type for oxygen -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* keyword + pair_coeff * * keyword * one or more keyword/value pairs must be appended. * keyword = *preset* or *Ea* or *Eb* or *Ec* or *E2* or *K3* or *K2* or *Rs* or *Rc3* or *Rc2* or *bondL* or *neigh* @@ -44,13 +44,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style e3b 1 - pair_coeff \* \* Ea 35.85 Eb -240.2 Ec 449.3 E2 108269.9 K3 1.907 K2 4.872 Rc3 5.2 Rc2 5.2 Rs 5.0 bondL 0.9572 + pair_coeff * * Ea 35.85 Eb -240.2 Ec 449.3 E2 108269.9 K3 1.907 K2 4.872 Rc3 5.2 Rc2 5.2 Rs 5.0 bondL 0.9572 pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5 - pair_coeff \* \* e3b preset 2011 + pair_coeff * * e3b preset 2011 Description """"""""""" diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index 575980eb39..82da121a79 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -1,76 +1,76 @@ -.. index:: pair\_style eam +.. index:: pair_style eam -pair\_style eam command -======================= +pair_style eam command +====================== -pair\_style eam/gpu command -=========================== - -pair\_style eam/intel command -============================= - -pair\_style eam/kk command +pair_style eam/gpu command ========================== -pair\_style eam/omp command -=========================== +pair_style eam/intel command +============================ -pair\_style eam/opt command -=========================== +pair_style eam/kk command +========================= -pair\_style eam/alloy command -============================= +pair_style eam/omp command +========================== -pair\_style eam/alloy/gpu command -================================= +pair_style eam/opt command +========================== -pair\_style eam/alloy/intel command -=================================== +pair_style eam/alloy command +============================ -pair\_style eam/alloy/kk command +pair_style eam/alloy/gpu command ================================ -pair\_style eam/alloy/omp command -================================= - -pair\_style eam/alloy/opt command -================================= - -pair\_style eam/cd command -========================== - -pair\_style eam/cd/omp command -============================== - -pair\_style eam/cd/old command -============================== - -pair\_style eam/cd/old/omp command +pair_style eam/alloy/intel command ================================== -pair\_style eam/fs command -========================== +pair_style eam/alloy/kk command +=============================== -pair\_style eam/fs/gpu command -============================== - -pair\_style eam/fs/intel command +pair_style eam/alloy/omp command ================================ -pair\_style eam/fs/kk command +pair_style eam/alloy/opt command +================================ + +pair_style eam/cd command +========================= + +pair_style eam/cd/omp command ============================= -pair\_style eam/fs/omp command -============================== +pair_style eam/cd/old command +============================= -pair\_style eam/fs/opt command -============================== +pair_style eam/cd/old/omp command +================================= + +pair_style eam/fs command +========================= + +pair_style eam/fs/gpu command +============================= + +pair_style eam/fs/intel command +=============================== + +pair_style eam/fs/kk command +============================ + +pair_style eam/fs/omp command +============================= + +pair_style eam/fs/opt command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -80,20 +80,20 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style eam - pair_coeff \* \* cuu3 - pair_coeff 1\*3 1\*3 niu3.eam + pair_coeff * * cuu3 + pair_coeff 1*3 1\*3 niu3.eam pair_style eam/alloy - pair_coeff \* \* ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni + pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni pair_style eam/cd - pair_coeff \* \* ../potentials/FeCr.cdeam Fe Cr + pair_coeff * * ../potentials/FeCr.cdeam Fe Cr pair_style eam/fs - pair_coeff \* \* NiAlH_jea.eam.fs Ni Al Ni Ni + pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni Description """"""""""" @@ -182,9 +182,9 @@ single argument: Thus the following command -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \*2 1\*2 cuu3.eam + pair_coeff *2 1*2 cuu3.eam will read the cuu3 potential file and use the tabulated Cu values for F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs @@ -233,9 +233,9 @@ by LAMMPS to compute the pair potential term in the EAM energy expression as r\*phi, in units of eV-Angstroms, via the formula -.. parsed-literal:: +.. math:: - r\*phi = 27.2 \* 0.529 \* Zi \* Zj + r \cdot \phi = 27.2 \cdot 0.529 \cdot Z_i \cdot Z_j where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms. @@ -277,9 +277,9 @@ be Ni, and the 4th to be Al, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* NiAlH_jea.eam.alloy Ni Ni Ni Al + pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni @@ -402,9 +402,9 @@ For style *eam/fs*\ , the form of the pair\_coeff command is exactly the same as for style *eam/alloy*\ , e.g. -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* NiAlH_jea.eam.fs Ni Ni Ni Al + pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al where there are N additional arguments after the filename, where N is the number of LAMMPS atom types. See the :doc:`pair_coeff ` diff --git a/doc/src/pair_edip.rst b/doc/src/pair_edip.rst index 7b7f5742ec..5a054621ef 100644 --- a/doc/src/pair_edip.rst +++ b/doc/src/pair_edip.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style edip +.. index:: pair_style edip -pair\_style edip command -======================== +pair_style edip command +======================= -pair\_style edip/omp command -============================ +pair_style edip/omp command +=========================== -pair\_style edip/multi command -============================== +pair_style edip/multi command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -22,8 +22,10 @@ Syntax Examples """""""" -pair\_style edip -pair\_coeff \* \* Si.edip Si +.. code-block:: LAMMPS + + pair_style edip + pair_coeff * * Si.edip Si Description """"""""""" @@ -43,13 +45,13 @@ In EDIP, the energy E of a system of atoms is \phi_{2}(r, Z) = & A\left[\left(\frac{B}{r}\right)^{\rho} - e^{-\beta Z^2}\right]exp{\left(\frac{\sigma}{r-a}\right)} \\ \phi_{3}(R_{ij}, R_{ik}, Z_i) = & exp{\left(\frac{\gamma}{R_{ij}-a}\right)}exp{\left(\frac{\gamma}{R_{ik}-a}\right)}h(cos\theta_{ijk},Z_i) \\ Z_i = & \sum_{m \ne i} f(R_{im}) \qquad - f(r) = \begin{cases} - 1 & \quad ra - \end{cases} \\ - h(l,Z) = & \lambda [(1-e^{-Q(Z)(l+\tau(Z))^2}) + \eta Q(Z)(l+\tau(Z))^2 ] \\ - Q(Z) = & Q_0 e^{-\mu Z} \qquad \tau(Z) = u_1 + u_2 (u_3 e^{-u_4 Z} - e^{-2u_4 Z}) + f(r) = \begin{cases} + 1 & \quad ra + \end{cases} \\ + h(l,Z) = & \lambda [(1-e^{-Q(Z)(l+\tau(Z))^2}) + \eta Q(Z)(l+\tau(Z))^2 ] \\ + Q(Z) = & Q_0 e^{-\mu Z} \qquad \tau(Z) = u_1 + u_2 (u_3 e^{-u_4 Z} - e^{-2u_4 Z}) where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a diff --git a/doc/src/pair_eff.rst b/doc/src/pair_eff.rst index baf8e9bf6e..9a902054da 100644 --- a/doc/src/pair_eff.rst +++ b/doc/src/pair_eff.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style eff/cut +.. index:: pair_style eff/cut -pair\_style eff/cut command -=========================== +pair_style eff/cut command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style eff/cut cutoff keyword args ... @@ -29,13 +29,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style eff/cut 39.7 pair_style eff/cut 40.0 limit/eradius pair_style eff/cut 40.0 limit/eradius pressure/evirials pair_style eff/cut 40.0 ecp 1 Si 3 C - pair_coeff \* \* + pair_coeff * * pair_coeff 2 2 20.0 pair_coeff 1 s 0.320852 2.283269 0.814857 pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621 @@ -100,7 +100,7 @@ given as, .. math:: -U\left(R,r,s\right) = E_{NN} \left( R \right) + E_{Ne} \left( {R,r,s} \right) + E_{ee} \left( {r,s} \right) + E_{KE} \left( {r,s} \right) + E_{PR} \left( { \uparrow \downarrow ,S} \right) + U\left(R,r,s\right) = E_{NN} \left( R \right) + E_{Ne} \left( {R,r,s} \right) + E_{ee} \left( {r,s} \right) + E_{KE} \left( {r,s} \right) + E_{PR} \left( { \uparrow \downarrow ,S} \right) The individual terms are defined as follows: @@ -224,6 +224,7 @@ representations, after the "ecp" keyword. electrons (i.e. Pauli repulsion) with one of the functional forms: .. math:: + E_{Pauli(ECP_s)} = & p_1\exp\left(-\frac{p_2r^2}{p_3+s^2} \right) \\ E_{Pauli(ECP_p)} = & p_1\left( \frac{2}{p_2/s+s/p_2} \right)\left( r-p_3s\right)^2\exp \left[ -\frac{p_4\left( r-p_3s \right)^2}{p_5+s^2} \right] diff --git a/doc/src/pair_eim.rst b/doc/src/pair_eim.rst index 7c1b4eca85..a3fee3fb96 100644 --- a/doc/src/pair_eim.rst +++ b/doc/src/pair_eim.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style eim +.. index:: pair_style eim -pair\_style eim command -======================= +pair_style eim command +====================== -pair\_style eim/omp command -=========================== +pair_style eim/omp command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -20,12 +20,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style eim - pair_coeff \* \* Na Cl ../potentials/ffield.eim Na Cl - pair_coeff \* \* Na Cl ffield.eim Na Na Na Cl - pair_coeff \* \* Na Cl ../potentials/ffield.eim Cl NULL Na + pair_coeff * * Na Cl ../potentials/ffield.eim Na Cl + pair_coeff * * Na Cl ffield.eim Na Na Na Cl + pair_coeff * * Na Cl ../potentials/ffield.eim Cl NULL Na Description """"""""""" @@ -118,9 +118,9 @@ types and you want the 1st 3 to be Na, and the 4th to be Cl, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* Na Cl ffield.eim Na Na Na Cl + pair_coeff * * Na Cl ffield.eim Na Na Na Cl The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The filename is the EIM potential file. The Na and Cl arguments diff --git a/doc/src/pair_exp6_rx.rst b/doc/src/pair_exp6_rx.rst index d5ec1e5dc1..453f6f9aa8 100644 --- a/doc/src/pair_exp6_rx.rst +++ b/doc/src/pair_exp6_rx.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style exp6/rx +.. index:: pair_style exp6/rx -pair\_style exp6/rx command -=========================== +pair_style exp6/rx command +========================== -pair\_style exp6/rx/kk command -============================== +pair_style exp6/rx/kk command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style exp6/rx cutoff ... @@ -21,16 +21,16 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style exp6/rx 10.0 pair_style exp6/rx 10.0 fractional pair_style exp6/rx 10.0 molecular - pair_coeff \* \* exp6.params h2o h2o exponent 1.0 1.0 10.0 - pair_coeff \* \* exp6.params h2o 1fluid exponent 1.0 1.0 10.0 - pair_coeff \* \* exp6.params 1fluid 1fluid exponent 1.0 1.0 10.0 - pair_coeff \* \* exp6.params 1fluid 1fluid none 10.0 - pair_coeff \* \* exp6.params 1fluid 1fluid polynomial filename 10.0 + pair_coeff * * exp6.params h2o h2o exponent 1.0 1.0 10.0 + pair_coeff * * exp6.params h2o 1fluid exponent 1.0 1.0 10.0 + pair_coeff * * exp6.params 1fluid 1fluid exponent 1.0 1.0 10.0 + pair_coeff * * exp6.params 1fluid 1fluid none 10.0 + pair_coeff * * exp6.params 1fluid 1fluid polynomial filename 10.0 Description """"""""""" diff --git a/doc/src/pair_extep.rst b/doc/src/pair_extep.rst index 4564bde074..4618c44804 100644 --- a/doc/src/pair_extep.rst +++ b/doc/src/pair_extep.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style extep +.. index:: pair_style extep -pair\_style extep command -========================= +pair_style extep command +======================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style extep @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style extep - pair_coeff \* \* BN.extep B N + pair_coeff * * BN.extep B N Description """"""""""" @@ -32,7 +32,7 @@ interactions as described in :ref:`(Los2017) `. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 263b52cacf..2d81628c0d 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -1,70 +1,70 @@ -.. index:: pair\_style lj/cut/soft +.. index:: pair_style lj/cut/soft -pair\_style lj/cut/soft command -=============================== +pair_style lj/cut/soft command +============================== -pair\_style lj/cut/soft/omp command -=================================== - -pair\_style lj/cut/coul/cut/soft command -======================================== - -pair\_style lj/cut/coul/cut/soft/omp command -============================================ - -pair\_style lj/cut/coul/long/soft command -========================================= - -pair\_style lj/cut/coul/long/soft/omp command -============================================= - -pair\_style lj/cut/tip4p/long/soft command -========================================== - -pair\_style lj/cut/tip4p/long/soft/omp command -============================================== - -pair\_style lj/charmm/coul/long/soft command -============================================ - -pair\_style lj/charmm/coul/long/soft/omp command -================================================ - -pair\_style lj/class2/soft command +pair_style lj/cut/soft/omp command ================================== -pair\_style lj/class2/coul/cut/soft command -=========================================== - -pair\_style lj/class2/coul/long/soft command -============================================ - -pair\_style coul/cut/soft command -================================= - -pair\_style coul/cut/soft/omp command -===================================== - -pair\_style coul/long/soft command -================================== - -pair\_style coul/long/soft/omp command -====================================== - -pair\_style tip4p/long/soft command -=================================== - -pair\_style tip4p/long/soft/omp command +pair_style lj/cut/coul/cut/soft command ======================================= -pair\_style morse/soft command +pair_style lj/cut/coul/cut/soft/omp command +=========================================== + +pair_style lj/cut/coul/long/soft command +======================================== + +pair_style lj/cut/coul/long/soft/omp command +============================================ + +pair_style lj/cut/tip4p/long/soft command +========================================== + +pair_style lj/cut/tip4p/long/soft/omp command +============================================== + +pair_style lj/charmm/coul/long/soft command +============================================ + +pair_style lj/charmm/coul/long/soft/omp command +================================================ + +pair_style lj/class2/soft command +================================== + +pair_style lj/class2/coul/cut/soft command +=========================================== + +pair_style lj/class2/coul/long/soft command +============================================ + +pair_style coul/cut/soft command +================================= + +pair_style coul/cut/soft/omp command +===================================== + +pair_style coul/long/soft command +================================== + +pair_style coul/long/soft/omp command +====================================== + +pair_style tip4p/long/soft command +=================================== + +pair_style tip4p/long/soft/omp command +======================================= + +pair_style morse/soft command ============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -128,50 +128,50 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut/soft 2.0 0.5 9.5 - pair_coeff \* \* 0.28 3.1 1.0 + pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 1.0 9.5 pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5 pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5 9.5 - pair_coeff \* \* 0.28 3.1 1.0 + pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 0.5 10.0 pair_coeff 1 1 0.28 3.1 0.5 10.0 9.5 pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5 pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5 9.5 - pair_coeff \* \* 0.28 3.1 1.0 + pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 0.0 10.0 pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 9.5 - pair_coeff \* \* 0.155 3.1536 1.0 + pair_coeff * * 0.155 3.1536 1.0 pair_coeff 1 1 0.155 3.1536 1.0 9.5 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0 - pair_coeff \* \* 0.28 3.1 1.0 + pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1 pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5 pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5 9.5 - pair_coeff \* \* 0.28 3.1 1.0 + pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 0.0 10.0 pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 pair_style coul/long/soft 1.0 10.0 9.5 - pair_coeff \* \* 1.0 + pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 - pair_coeff \* \* 1.0 + pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_style morse/soft 4 0.9 10.0 - pair_coeff \* \* 100.0 2.0 1.5 1.0 + pair_coeff * * 100.0 2.0 1.5 1.0 pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 Description diff --git a/doc/src/pair_gauss.rst b/doc/src/pair_gauss.rst index 383a69d188..911b1c1504 100644 --- a/doc/src/pair_gauss.rst +++ b/doc/src/pair_gauss.rst @@ -1,25 +1,25 @@ -.. index:: pair\_style gauss +.. index:: pair_style gauss -pair\_style gauss command -========================= +pair_style gauss command +======================== -pair\_style gauss/gpu command -============================= +pair_style gauss/gpu command +============================ -pair\_style gauss/omp command -============================= +pair_style gauss/omp command +============================ -pair\_style gauss/cut command -============================= +pair_style gauss/cut command +============================ -pair\_style gauss/cut/omp command -================================= +pair_style gauss/cut/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style gauss cutoff pair_style gauss/cut cutoff @@ -30,10 +30,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style gauss 12.0 - pair_coeff \* \* 1.0 0.9 + pair_coeff * * 1.0 0.9 pair_coeff 1 4 1.0 0.9 10.0 pair_style gauss/cut 3.5 @@ -175,7 +175,7 @@ To print this quantity to the log file (with a descriptive column heading) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute gauss all pair gauss variable occ equal c_gauss[1] diff --git a/doc/src/pair_gayberne.rst b/doc/src/pair_gayberne.rst index b4eff81f68..e69d30a834 100644 --- a/doc/src/pair_gayberne.rst +++ b/doc/src/pair_gayberne.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style gayberne +.. index:: pair_style gayberne -pair\_style gayberne command -============================ +pair_style gayberne command +=========================== -pair\_style gayberne/gpu command -================================ +pair_style gayberne/gpu command +=============================== -pair\_style gayberne/intel command -================================== +pair_style gayberne/intel command +================================= -pair\_style gayberne/omp command -================================ +pair_style gayberne/omp command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style gayberne gamma upsilon mu cutoff @@ -29,10 +29,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style gayberne 1.0 1.0 1.0 10.0 - pair_coeff \* \* 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0 + pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0 Description """"""""""" diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst index 2a02d221c9..3a75a410b1 100644 --- a/doc/src/pair_gran.rst +++ b/doc/src/pair_gran.rst @@ -1,31 +1,31 @@ -.. index:: pair\_style gran/hooke +.. index:: pair_style gran/hooke -pair\_style gran/hooke command -============================== +pair_style gran/hooke command +============================= -pair\_style gran/hooke/omp command -================================== +pair_style gran/hooke/omp command +================================= -pair\_style gran/hooke/history command -====================================== +pair_style gran/hooke/history command +===================================== -pair\_style gran/hooke/history/omp command -========================================== - -pair\_style gran/hooke/history/kk command +pair_style gran/hooke/history/omp command ========================================= -pair\_style gran/hertz/history command -====================================== +pair_style gran/hooke/history/kk command +======================================== -pair\_style gran/hertz/history/omp command -========================================== +pair_style gran/hertz/history command +===================================== + +pair_style gran/hertz/history/omp command +========================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style Kn Kt gamma_n gamma_t xmu dampflag @@ -53,7 +53,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1 pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 @@ -204,9 +204,9 @@ However you must still use the :doc:`pair_coeff ` for all pairs of granular atom types. For example the command -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* + pair_coeff * * should be used if all atoms in the simulation interact via a granular potential (i.e. one of the pair styles above is used). If a granular diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index d8404c6e3c..6d5dfbdba8 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style granular +.. index:: pair_style granular -pair\_style granular command -============================ +pair_style granular command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style granular cutoff @@ -17,22 +17,22 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style granular - pair_coeff \* \* hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping mass_velocity + pair_coeff * * hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping mass_velocity pair_style granular - pair_coeff \* \* hooke 1000.0 50.0 tangential linear_history 500.0 1.0 0.4 damping mass_velocity + pair_coeff * * hooke 1000.0 50.0 tangential linear_history 500.0 1.0 0.4 damping mass_velocity pair_style granular - pair_coeff \* \* hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 + pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 pair_style granular - pair_coeff \* \* hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping tsuji + pair_coeff * * hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping tsuji pair_style granular - pair_coeff 1 \* jkr 1000.0 500.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall + pair_coeff 1 * jkr 1000.0 500.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall pair_coeff 2 2 hertz 200.0 100.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall pair_style granular diff --git a/doc/src/pair_gromacs.rst b/doc/src/pair_gromacs.rst index 723d8c6792..fd309c25a0 100644 --- a/doc/src/pair_gromacs.rst +++ b/doc/src/pair_gromacs.rst @@ -1,31 +1,31 @@ -.. index:: pair\_style lj/gromacs +.. index:: pair_style lj/gromacs -pair\_style lj/gromacs command -============================== +pair_style lj/gromacs command +============================= -pair\_style lj/gromacs/gpu command -================================== - -pair\_style lj/gromacs/kk command +pair_style lj/gromacs/gpu command ================================= -pair\_style lj/gromacs/omp command -================================== +pair_style lj/gromacs/kk command +================================ -pair\_style lj/gromacs/coul/gromacs command -=========================================== +pair_style lj/gromacs/omp command +================================= -pair\_style lj/gromacs/coul/gromacs/kk command +pair_style lj/gromacs/coul/gromacs command +========================================== + +pair_style lj/gromacs/coul/gromacs/kk command +============================================= + +pair_style lj/gromacs/coul/gromacs/omp command ============================================== -pair\_style lj/gromacs/coul/gromacs/omp command -=============================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -45,15 +45,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/gromacs 9.0 12.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 pair_coeff 2 2 100.0 2.0 8.0 10.0 pair_style lj/gromacs/coul/gromacs 9.0 12.0 pair_style lj/gromacs/coul/gromacs 8.0 10.0 7.0 9.0 - pair_coeff \* \* 100.0 2.0 + pair_coeff * * 100.0 2.0 Description """"""""""" diff --git a/doc/src/pair_gw.rst b/doc/src/pair_gw.rst index 08d689cf27..06dfd240b3 100644 --- a/doc/src/pair_gw.rst +++ b/doc/src/pair_gw.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style gw +.. index:: pair_style gw -pair\_style gw command -====================== +pair_style gw command +===================== -pair\_style gw/zbl command -========================== +pair_style gw/zbl command +========================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -19,14 +19,13 @@ Syntax Examples """""""" -pair\_style gw -pair\_coeff \* \* SiC.gw Si C C +.. code-block:: LAMMPS - -.. parsed-literal:: + pair_style gw + pair_coeff * * SiC.gw Si C C pair_style gw/zbl - pair_coeff \* \* SiC.gw.zbl C Si + pair_coeff * * SiC.gw.zbl C Si Description """"""""""" @@ -60,9 +59,9 @@ If your LAMMPS simulation has 4 atoms types and you want the first 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* SiC.gw Si Si Si C + pair_coeff * * SiC.gw Si Si Si C The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index 5a0e2657f2..1deaf35c39 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style hbond/dreiding/lj +.. index:: pair_style hbond/dreiding/lj -pair\_style hbond/dreiding/lj command -===================================== +pair_style hbond/dreiding/lj command +==================================== -pair\_style hbond/dreiding/lj/omp command -========================================= - -pair\_style hbond/dreiding/morse command +pair_style hbond/dreiding/lj/omp command ======================================== -pair\_style hbond/dreiding/morse/omp command -============================================ +pair_style hbond/dreiding/morse command +======================================= + +pair_style hbond/dreiding/morse/omp command +=========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof @@ -31,7 +31,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90 pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0 @@ -253,7 +253,7 @@ To print these quantities to the log file (with a descriptive column heading) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute hb all pair hbond/dreiding/lj variable n_hbond equal c_hb[1] #number hbonds diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index 747a865049..d8abec1f4a 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style hybrid +.. index:: pair_style hybrid -pair\_style hybrid command -========================== +pair_style hybrid command +========================= -pair\_style hybrid/kk command -============================= +pair_style hybrid/kk command +============================ -pair\_style hybrid/overlay command -================================== +pair_style hybrid/overlay command +================================= -pair\_style hybrid/overlay/kk command -===================================== +pair_style hybrid/overlay/kk command +==================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid style1 args style2 args ... pair_style hybrid/overlay style1 args style2 args ... @@ -27,16 +27,16 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0 - pair_coeff 1\*2 1\*2 eam niu3 + pair_coeff 1*2 1*2 eam niu3 pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 - pair_coeff 1\*2 3 lj/cut 0.5 1.2 + pair_coeff 1*2 3 lj/cut 0.5 1.2 pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0 - pair_coeff \* \* lj/cut 1.0 1.0 - pair_coeff \* \* coul/long + pair_coeff * * lj/cut 1.0 1.0 + pair_coeff * * coul/long Description """"""""""" @@ -101,12 +101,12 @@ are Ni atoms, type 3 are LJ atoms with charges. The following commands would set up a hybrid simulation: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0 - pair_coeff \* \* eam/alloy nialhjea Ni Ni NULL + pair_coeff * * eam/alloy nialhjea Ni Ni NULL pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 - pair_coeff 1\*2 3 lj/cut 0.8 1.3 + pair_coeff 1*2 3 lj/cut 0.8 1.3 As an example of using the same pair style multiple times, consider a simulation with 2 atom types. Type 1 is Si, type 2 is C. The @@ -114,11 +114,11 @@ following commands would model the Si atoms with Tersoff, the C atoms with Tersoff, and the cross-interactions with Lennard-Jones: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid lj/cut 2.5 tersoff tersoff - pair_coeff \* \* tersoff 1 Si.tersoff Si NULL - pair_coeff \* \* tersoff 2 C.tersoff NULL C + pair_coeff * * tersoff 1 Si.tersoff Si NULL + pair_coeff * * tersoff 2 C.tersoff NULL C pair_coeff 1 2 lj/cut 1.0 1.5 If pair coefficients are specified in the data file read via the @@ -159,14 +159,14 @@ normal usage of the pair\_coeff command. E.g. these two sets of commands are the same: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut 2.5 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 2 2 1.5 0.8 pair_style hybrid/overlay lj/cut 2.5 - pair_coeff \* \* lj/cut 1.0 1.0 + pair_coeff * * lj/cut 1.0 1.0 pair_coeff 2 2 lj/cut 1.5 0.8 Coefficients must be defined for each pair of atoms types via the @@ -190,7 +190,7 @@ LJ potential). Or, for *hybrid* and *hybrid/overlay* simulations, you can use this form of the pair\_coeff command in your input script: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 2 3 none @@ -230,7 +230,7 @@ setting sets the 1-4 interactions to non-zero scaling factors and then overrides them with 0.0 only for CHARMM: -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds amber pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 @@ -239,7 +239,7 @@ then overrides them with 0.0 only for CHARMM: The this input achieves the same effect: -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds 0.0 0.0 0.1 pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 @@ -254,7 +254,7 @@ interactions have been set to 0. Note the global settings are effectively *lj/coul 0.0 0.0 0.5* as required for OPLS/AA: -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds lj/coul 1e-20 1e-20 0.5 pair_hybrid tersoff lj/cut/coul/long 12.0 @@ -323,14 +323,14 @@ surface, but not between surfaces. Then either of these two command sequences would implement that model: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid tersoff - pair_coeff \* \* tersoff SiC.tersoff C C + pair_coeff * * tersoff SiC.tersoff C C pair_coeff 1 2 none pair_style tersoff - pair_coeff \* \* SiC.tersoff C C + pair_coeff * * SiC.tersoff C C neigh_modify exclude type 1 2 Either way, only neighbor lists with 1-1 or 2-2 interactions would be @@ -344,11 +344,11 @@ interactions, and AIREBO for C/C interactions. Si atoms are type 1; C atoms are type 2. Something like this will work: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay tersoff airebo 3.0 - pair_coeff \* \* tersoff SiC.tersoff.custom Si C - pair_coeff \* \* airebo CH.airebo NULL C + pair_coeff * * tersoff SiC.tersoff.custom Si C + pair_coeff * * airebo CH.airebo NULL C Note that to prevent the Tersoff potential from computing C/C interactions, you would need to modify the SiC.tersoff file to turn @@ -436,4 +436,5 @@ Related commands :doc:`pair_coeff ` -**Default:** none +**Default:** +none diff --git a/doc/src/pair_ilp_graphene_hbn.rst b/doc/src/pair_ilp_graphene_hbn.rst index 5383d47573..a727d87eb6 100644 --- a/doc/src/pair_ilp_graphene_hbn.rst +++ b/doc/src/pair_ilp_graphene_hbn.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style ilp/graphene/hbn +.. index:: pair_style ilp/graphene/hbn -pair\_style ilp/graphene/hbn command -==================================== +pair_style ilp/graphene/hbn command +=================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style [hybrid/overlay ...] ilp/graphene/hbn cutoff tap_flag @@ -18,15 +18,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 - pair_coeff \* \* ilp/graphene/hbn BNCH.ILP B N C + pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 - pair_coeff \* \* rebo CH.rebo NULL NULL C - pair_coeff \* \* tersoff BNC.tersoff B N NULL - pair_coeff \* \* ilp/graphene/hbn BNCH.ILP B N C + pair_coeff * * rebo CH.rebo NULL NULL C + pair_coeff * * tersoff BNC.tersoff B N NULL + pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 @@ -42,18 +42,18 @@ in :ref:`(Kolmogorov) `. .. math:: - E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} - \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} - \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ - f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + - 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - + \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} + \cdot \frac{C_6}{r^6_{ij}} \right \}\\ + \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides @@ -120,7 +120,7 @@ To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute 0 all pair ilp/graphene/hbn variable Evdw equal c_0[1] diff --git a/doc/src/pair_kim.rst b/doc/src/pair_kim.rst index 88a47f900a..72f4908b53 100644 --- a/doc/src/pair_kim.rst +++ b/doc/src/pair_kim.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style kim +.. index:: pair_style kim -pair\_style kim command -======================= +pair_style kim command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style kim model @@ -17,10 +17,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 - pair_coeff \* \* Si + pair_coeff * * Si Description """"""""""" @@ -68,9 +68,9 @@ If the LAMMPS simulation has four atom types, where the first three are Si, and the fourth is C, the following *pair\_coeff* command would be used: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* Si Si Si C + pair_coeff * * Si Si Si C The first two arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as diff --git a/doc/src/pair_kolmogorov_crespi_full.rst b/doc/src/pair_kolmogorov_crespi_full.rst index 23d699a36f..d8b1f6db12 100644 --- a/doc/src/pair_kolmogorov_crespi_full.rst +++ b/doc/src/pair_kolmogorov_crespi_full.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style kolmogorov/crespi/full +.. index:: pair_style kolmogorov/crespi/full -pair\_style kolmogorov/crespi/full command -========================================== +pair_style kolmogorov/crespi/full command +========================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag @@ -18,15 +18,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0 - pair_coeff \* \* none - pair_coeff \* \* kolmogorov/crespi/full CH.KC C C + pair_coeff * * none + pair_coeff * * kolmogorov/crespi/full CH.KC C C pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 - pair_coeff \* \* rebo CH.rebo C H - pair_coeff \* \* kolmogorov/crespi/full CH_taper.KC C H + pair_coeff * * rebo CH.rebo C H + pair_coeff * * kolmogorov/crespi/full CH_taper.KC C H Description """"""""""" @@ -100,7 +100,7 @@ To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute 0 all pair kolmogorov/crespi/full variable Evdw equal c_0[1] diff --git a/doc/src/pair_kolmogorov_crespi_z.rst b/doc/src/pair_kolmogorov_crespi_z.rst index ea29d98e26..c697226504 100644 --- a/doc/src/pair_kolmogorov_crespi_z.rst +++ b/doc/src/pair_kolmogorov_crespi_z.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style kolmogorov/crespi/z +.. index:: pair_style kolmogorov/crespi/z -pair\_style kolmogorov/crespi/z command -======================================= +pair_style kolmogorov/crespi/z command +====================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style [hybrid/overlay ...] kolmogorov/crespi/z cutoff @@ -15,14 +15,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay kolmogorov/crespi/z 20.0 - pair_coeff \* \* none + pair_coeff * * none pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 - pair_coeff \* \* rebo CH.rebo C C + pair_coeff * * rebo CH.rebo C C pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C Description @@ -34,10 +34,10 @@ which is to take all normals along the z-axis. .. math:: - E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & e^{-\lambda(r_{ij} -z_0}) \left[ C + f(\rho_{ij}) + f(\rho_{ji}) \right] - A \left( \frac{r_{ij}}{z_0}\right)^{-6} + A \left( \frac{\textrm{cutoff}}{z_0}\right)^{-6} \\ - \rho_{ij}^2 = & \rho_{ji}^2 = x_{ij}^2 + y_{ij}^2 \qquad \qquad (\mathbf{n}_i \equiv \mathbf{\hat{z}}) \\ - f(\rho) = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} \left( \rho/\delta \right)^{2n} + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & e^{-\lambda(r_{ij} -z_0}) \left[ C + f(\rho_{ij}) + f(\rho_{ji}) \right] - A \left( \frac{r_{ij}}{z_0}\right)^{-6} + A \left( \frac{\textrm{cutoff}}{z_0}\right)^{-6} \\ + \rho_{ij}^2 = & \rho_{ji}^2 = x_{ij}^2 + y_{ij}^2 \qquad \qquad (\mathbf{n}_i \equiv \mathbf{\hat{z}}) \\ + f(\rho) = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} \left( \rho/\delta \right)^{2n} diff --git a/doc/src/pair_lcbop.rst b/doc/src/pair_lcbop.rst index 5430b2dd23..f492b79919 100644 --- a/doc/src/pair_lcbop.rst +++ b/doc/src/pair_lcbop.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style lcbop +.. index:: pair_style lcbop -pair\_style lcbop command -========================= +pair_style lcbop command +======================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lcbop @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lcbop - pair_coeff \* \* ../potentials/C.lcbop C + pair_coeff * * ../potentials/C.lcbop C Description """"""""""" @@ -43,9 +43,9 @@ As an example, if your LAMMPS simulation has 4 atom types and you want the 1st 3 to be C you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* C.lcbop C C C NULL + pair_coeff * * C.lcbop C C C NULL The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first C argument maps LAMMPS atom type 1 to the C element in the diff --git a/doc/src/pair_lebedeva_z.rst b/doc/src/pair_lebedeva_z.rst index 20b8462825..b78a29fb54 100644 --- a/doc/src/pair_lebedeva_z.rst +++ b/doc/src/pair_lebedeva_z.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style lebedeva/z +.. index:: pair_style lebedeva/z -pair\_style lebedeva/z command -============================== +pair_style lebedeva/z command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style [hybrid/overlay ...] lebedeva/z cutoff @@ -15,14 +15,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay lebedeva/z 20.0 - pair_coeff \* \* none + pair_coeff * * none pair_coeff 1 2 lebedeva/z CC.Lebedeva C C pair_style hybrid/overlay rebo lebedeva/z 14.0 - pair_coeff \* \* rebo CH.rebo C C + pair_coeff * * rebo CH.rebo C C pair_coeff 1 2 lebedeva/z CC.Lebedeva C C Description diff --git a/doc/src/pair_line_lj.rst b/doc/src/pair_line_lj.rst index 4c52e82b42..3840158fbc 100644 --- a/doc/src/pair_line_lj.rst +++ b/doc/src/pair_line_lj.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style line/lj +.. index:: pair_style line/lj -pair\_style line/lj command -=========================== +pair_style line/lj command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style line/lj cutoff @@ -17,10 +17,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style line/lj 3.0 - pair_coeff \* \* 1.0 1.0 1.0 0.8 1.12 + pair_coeff * * 1.0 1.0 1.0 0.8 1.12 pair_coeff 1 2 1.0 2.0 1.0 1.5 1.12 5.0 pair_coeff 1 2 1.0 0.0 1.0 1.0 2.5 diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 8a719c40a4..ff1b841223 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -1,115 +1,115 @@ -.. index:: pair\_style lj/cut +.. index:: pair_style lj/cut -pair\_style lj/cut command -========================== +pair_style lj/cut command +========================= -pair\_style lj/cut/gpu command -============================== - -pair\_style lj/cut/intel command -================================ - -pair\_style lj/cut/kk command +pair_style lj/cut/gpu command ============================= -pair\_style lj/cut/opt command -============================== +pair_style lj/cut/intel command +=============================== -pair\_style lj/cut/omp command -============================== +pair_style lj/cut/kk command +============================ -pair\_style lj/cut/coul/cut command -=================================== +pair_style lj/cut/opt command +============================= -pair\_style lj/cut/coul/cut/gpu command -======================================= +pair_style lj/cut/omp command +============================= -pair\_style lj/cut/coul/cut/kk command +pair_style lj/cut/coul/cut command +================================== + +pair_style lj/cut/coul/cut/gpu command ====================================== -pair\_style lj/cut/coul/cut/omp command -======================================= - -pair\_style lj/cut/coul/debye command +pair_style lj/cut/coul/cut/kk command ===================================== -pair\_style lj/cut/coul/debye/gpu command -========================================= - -pair\_style lj/cut/coul/debye/kk command -======================================== - -pair\_style lj/cut/coul/debye/omp command -========================================= - -pair\_style lj/cut/coul/dsf command -=================================== - -pair\_style lj/cut/coul/dsf/gpu command -======================================= - -pair\_style lj/cut/coul/dsf/kk command +pair_style lj/cut/coul/cut/omp command ====================================== -pair\_style lj/cut/coul/dsf/omp command -======================================= - -pair\_style lj/cut/coul/long command +pair_style lj/cut/coul/debye command ==================================== -pair\_style lj/cut/coul/long/gpu command +pair_style lj/cut/coul/debye/gpu command ======================================== -pair\_style lj/cut/coul/long/kk command +pair_style lj/cut/coul/debye/kk command ======================================= -pair\_style lj/cut/coul/long/intel command -========================================== - -pair\_style lj/cut/coul/long/opt command +pair_style lj/cut/coul/debye/omp command ======================================== -pair\_style lj/cut/coul/long/omp command -======================================== +pair_style lj/cut/coul/dsf command +================================== -pair\_style lj/cut/coul/msm command -=================================== +pair_style lj/cut/coul/dsf/gpu command +====================================== -pair\_style lj/cut/coul/msm/gpu command -======================================= - -pair\_style lj/cut/coul/msm/omp command -======================================= - -pair\_style lj/cut/coul/wolf command -==================================== - -pair\_style lj/cut/coul/wolf/omp command -======================================== - -pair\_style lj/cut/tip4p/cut command -==================================== - -pair\_style lj/cut/tip4p/cut/omp command -======================================== - -pair\_style lj/cut/tip4p/long command +pair_style lj/cut/coul/dsf/kk command ===================================== -pair\_style lj/cut/tip4p/long/gpu command +pair_style lj/cut/coul/dsf/omp command +====================================== + +pair_style lj/cut/coul/long command +=================================== + +pair_style lj/cut/coul/long/gpu command +======================================= + +pair_style lj/cut/coul/long/kk command +====================================== + +pair_style lj/cut/coul/long/intel command ========================================= -pair\_style lj/cut/tip4p/long/omp command -========================================= +pair_style lj/cut/coul/long/opt command +======================================= -pair\_style lj/cut/tip4p/long/opt command -========================================= +pair_style lj/cut/coul/long/omp command +======================================= + +pair_style lj/cut/coul/msm command +================================== + +pair_style lj/cut/coul/msm/gpu command +====================================== + +pair_style lj/cut/coul/msm/omp command +====================================== + +pair_style lj/cut/coul/wolf command +=================================== + +pair_style lj/cut/coul/wolf/omp command +======================================= + +pair_style lj/cut/tip4p/cut command +=================================== + +pair_style lj/cut/tip4p/cut/omp command +======================================= + +pair_style lj/cut/tip4p/long command +==================================== + +pair_style lj/cut/tip4p/long/gpu command +======================================== + +pair_style lj/cut/tip4p/long/omp command +======================================== + +pair_style lj/cut/tip4p/long/opt command +======================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -159,50 +159,50 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut 2.5 - pair_coeff \* \* 1 1 + pair_coeff * * 1 1 pair_coeff 1 1 1 1.1 2.8 pair_style lj/cut/coul/cut 10.0 pair_style lj/cut/coul/cut 10.0 8.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 pair_coeff 1 1 100.0 3.5 9.0 9.0 pair_style lj/cut/coul/debye 1.5 3.0 pair_style lj/cut/coul/debye 1.5 2.5 5.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.5 2.5 pair_coeff 1 1 1.0 1.5 2.5 5.0 pair_style lj/cut/coul/dsf 0.05 2.5 10.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.0 2.5 pair_style lj/cut/coul/long 10.0 pair_style lj/cut/coul/long 10.0 8.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 pair_style lj/cut/coul/msm 10.0 pair_style lj/cut/coul/msm 10.0 8.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 pair_style lj/cut/coul/wolf 0.2 5. 10.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.0 2.5 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description @@ -250,9 +250,9 @@ shifted force model described in :ref:`Fennell `, given by: .. math:: - E = - q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + - \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + E = + q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c where :math:`\alpha` is the damping parameter and erfc() is the complementary @@ -281,10 +281,10 @@ summation method, described in :ref:`Wolf `, given by: .. math:: - E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + - \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and erfc() is the diff --git a/doc/src/pair_lj96.rst b/doc/src/pair_lj96.rst index 4874225006..2f2dcc76e4 100644 --- a/doc/src/pair_lj96.rst +++ b/doc/src/pair_lj96.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style lj96/cut +.. index:: pair_style lj96/cut -pair\_style lj96/cut command -============================ +pair_style lj96/cut command +=========================== -pair\_style lj96/cut/gpu command -================================ +pair_style lj96/cut/gpu command +=============================== -pair\_style lj96/cut/omp command -================================ +pair_style lj96/cut/omp command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj96/cut cutoff @@ -23,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj96/cut 2.5 - pair_coeff \* \* 1.0 1.0 4.0 + pair_coeff * * 1.0 1.0 4.0 pair_coeff 1 1 1.0 1.0 Description @@ -115,7 +115,7 @@ details. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_lj_cubic.rst b/doc/src/pair_lj_cubic.rst index ea2827532b..f975a65524 100644 --- a/doc/src/pair_lj_cubic.rst +++ b/doc/src/pair_lj_cubic.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style lj/cubic +.. index:: pair_style lj/cubic -pair\_style lj/cubic command -============================ +pair_style lj/cubic command +=========================== -pair\_style lj/cubic/gpu command -================================ +pair_style lj/cubic/gpu command +=============================== -pair\_style lj/cubic/omp command -================================ +pair_style lj/cubic/omp command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cubic @@ -21,10 +21,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cubic - pair_coeff \* \* 1.0 0.8908987 + pair_coeff * * 1.0 0.8908987 Description """"""""""" diff --git a/doc/src/pair_lj_expand.rst b/doc/src/pair_lj_expand.rst index 92bb1e6512..8d69c760ad 100644 --- a/doc/src/pair_lj_expand.rst +++ b/doc/src/pair_lj_expand.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style lj/expand +.. index:: pair_style lj/expand -pair\_style lj/expand command -============================= +pair_style lj/expand command +============================ -pair\_style lj/expand/gpu command -================================= - -pair\_style lj/expand/kk command +pair_style lj/expand/gpu command ================================ -pair\_style lj/expand/omp command -================================= +pair_style lj/expand/kk command +=============================== -pair\_style lj/expand/coul/long command -======================================= +pair_style lj/expand/omp command +================================ -pair\_style lj/expand/coul/long/gpu command -=========================================== +pair_style lj/expand/coul/long command +====================================== + +pair_style lj/expand/coul/long/gpu command +========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/expand cutoff @@ -32,15 +32,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/expand 2.5 - pair_coeff \* \* 1.0 1.0 0.5 + pair_coeff * * 1.0 1.0 0.5 pair_coeff 1 1 1.0 1.0 -0.2 2.0 pair_style lj/expand/coul/long 2.5 pair_style lj/expand/coul/long 2.5 4.0 - pair_coeff \* \* 1.0 1.0 0.5 + pair_coeff * * 1.0 1.0 0.5 pair_coeff 1 1 1.0 1.0 -0.2 3.0 Description @@ -53,9 +53,9 @@ formula: .. math:: - E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - - \left(\frac{\sigma}{r - \Delta}\right)^6 \right] - \qquad r < r_c + \Delta + E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - + \left(\frac{\sigma}{r - \Delta}\right)^6 \right] + \qquad r < r_c + \Delta :math:`r_c` is the cutoff which does not include the :math:`\Delta` @@ -139,7 +139,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 748e03d559..628eb40664 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style lj/long/coul/long +.. index:: pair_style lj/long/coul/long -pair\_style lj/long/coul/long command +pair_style lj/long/coul/long command +==================================== + +pair_style lj/long/coul/long/intel command +========================================== + +pair_style lj/long/coul/long/omp command +======================================== + +pair_style lj/long/coul/long/opt command +======================================== + +pair_style lj/long/tip4p/long command ===================================== -pair\_style lj/long/coul/long/intel command -=========================================== - -pair\_style lj/long/coul/long/omp command +pair_style lj/long/tip4p/long/omp command ========================================= -pair\_style lj/long/coul/long/opt command -========================================= - -pair\_style lj/long/tip4p/long command -====================================== - -pair\_style lj/long/tip4p/long/omp command -========================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -59,17 +59,17 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/long/coul/long cut off 2.5 pair_style lj/long/coul/long cut long 2.5 4.0 pair_style lj/long/coul/long long long 2.5 4.0 - pair_coeff \* \* 1 1 + pair_coeff * * 1 1 pair_coeff 1 1 1 3 4 pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 10.0 - pair_coeff \* \* 100.0 3.0 + pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description diff --git a/doc/src/pair_lj_smooth.rst b/doc/src/pair_lj_smooth.rst index c8fa9f6a6f..d4be64fcc1 100644 --- a/doc/src/pair_lj_smooth.rst +++ b/doc/src/pair_lj_smooth.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style lj/smooth +.. index:: pair_style lj/smooth -pair\_style lj/smooth command -============================= +pair_style lj/smooth command +============================ -pair\_style lj/smooth/omp command -================================= +pair_style lj/smooth/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/smooth Rin Rc @@ -21,10 +21,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/smooth 8.0 10.0 - pair_coeff \* \* 10.0 1.5 + pair_coeff * * 10.0 1.5 pair_coeff 1 1 20.0 1.3 7.0 9.0 Description @@ -35,10 +35,10 @@ applied between the inner and outer cutoff. .. math:: - E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_{in} \\ - F & = C_1 + C_2 (r - r_{in}) + C_3 (r - r_{in})^2 + C_4 (r - r_{in})^3 + E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_{in} \\ + F & = C_1 + C_2 (r - r_{in}) + C_3 (r - r_{in})^2 + C_4 (r - r_{in})^3 \qquad r_{in} < r < r_c @@ -131,7 +131,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_lj_smooth_linear.rst b/doc/src/pair_lj_smooth_linear.rst index 5085199ff7..42da051b57 100644 --- a/doc/src/pair_lj_smooth_linear.rst +++ b/doc/src/pair_lj_smooth_linear.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style lj/smooth/linear +.. index:: pair_style lj/smooth/linear -pair\_style lj/smooth/linear command -==================================== +pair_style lj/smooth/linear command +=================================== -pair\_style lj/smooth/linear/omp command -======================================== +pair_style lj/smooth/linear/omp command +======================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/smooth/linear cutoff @@ -20,10 +20,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/smooth/linear 2.5 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 0.3 3.0 9.0 Description diff --git a/doc/src/pair_lj_switch3_coulgauss_long.rst b/doc/src/pair_lj_switch3_coulgauss_long.rst index 816d6b4427..5f3a797040 100644 --- a/doc/src/pair_lj_switch3_coulgauss_long.rst +++ b/doc/src/pair_lj_switch3_coulgauss_long.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style lj/switch3/coulgauss/long +.. index:: pair_style lj/switch3/coulgauss/long -pair\_style lj/switch3/coulgauss/long command -============================================= +pair_style lj/switch3/coulgauss/long command +============================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -26,7 +26,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/switch3/coulgauss/long 12.0 3.0 pair_coeff 1 0.2 2.5 1.2 diff --git a/doc/src/pair_local_density.rst b/doc/src/pair_local_density.rst index 805b569ec5..ed99d03c6f 100644 --- a/doc/src/pair_local_density.rst +++ b/doc/src/pair_local_density.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style local/density +.. index:: pair_style local/density -pair\_style local/density command -================================= +pair_style local/density command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style arg @@ -18,12 +18,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style local/density benzene_water.localdensity.table pair_style hybrid/overlay table spline 500 local/density - pair_coeff \* \* local/density benzene_water.localdensity.table + pair_coeff * * local/density benzene_water.localdensity.table Description """"""""""" diff --git a/doc/src/pair_lubricate.rst b/doc/src/pair_lubricate.rst index 496cb34610..6e2cefd091 100644 --- a/doc/src/pair_lubricate.rst +++ b/doc/src/pair_lubricate.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style lubricate +.. index:: pair_style lubricate -pair\_style lubricate command -============================= +pair_style lubricate command +============================ -pair\_style lubricate/omp command +pair_style lubricate/omp command +================================ + +pair_style lubricate/poly command ================================= -pair\_style lubricate/poly command -================================== - -pair\_style lubricate/poly/omp command -====================================== +pair_style lubricate/poly/omp command +===================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style mu flaglog flagfld cutinner cutoff flagHI flagVF @@ -32,16 +32,16 @@ Syntax **Examples:** (all assume radius = 1) -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lubricate 1.5 1 1 2.01 2.5 pair_coeff 1 1 2.05 2.8 - pair_coeff \* \* + pair_coeff * * pair_style lubricate 1.5 1 1 2.01 2.5 - pair_coeff \* \* + pair_coeff * * variable mu equal ramp(1,2) - fix 1 all adapt 1 pair lubricate mu \* \* v_mu + fix 1 all adapt 1 pair lubricate mu * * v_mu Description """"""""""" diff --git a/doc/src/pair_lubricateU.rst b/doc/src/pair_lubricateU.rst index 40a1fa2a74..44eff99158 100644 --- a/doc/src/pair_lubricateU.rst +++ b/doc/src/pair_lubricateU.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style lubricateU +.. index:: pair_style lubricateU -pair\_style lubricateU command -============================== +pair_style lubricateU command +============================= -pair\_style lubricateU/poly command -=================================== +pair_style lubricateU/poly command +================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style mu flaglog cutinner cutoff gdot flagHI flagVF @@ -26,11 +26,11 @@ Syntax **Examples:** (all assume radius = 1) -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lubricateU 1.5 1 2.01 2.5 0.01 1 1 pair_coeff 1 1 2.05 2.8 - pair_coeff \* \* + pair_coeff * * Description """"""""""" diff --git a/doc/src/pair_mdf.rst b/doc/src/pair_mdf.rst index 3dd336adf8..2ec6cfc0af 100644 --- a/doc/src/pair_mdf.rst +++ b/doc/src/pair_mdf.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style lj/mdf +.. index:: pair_style lj/mdf -pair\_style lj/mdf command -========================== +pair_style lj/mdf command +========================= -pair\_style buck/mdf command -============================ +pair_style buck/mdf command +=========================== -pair\_style lennard/mdf command -=============================== +pair_style lennard/mdf command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -38,18 +38,18 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/mdf 2.5 3.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.1 2.8 3.0 3.2 pair_style buck 2.5 3.0 - pair_coeff \* \* 100.0 1.5 200.0 - pair_coeff \* \* 100.0 1.5 200.0 3.0 3.5 + pair_coeff * * 100.0 1.5 200.0 + pair_coeff * * 100.0 1.5 200.0 3.0 3.5 pair_style lennard/mdf 2.5 3.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1021760.3664 2120.317338 3.0 3.2 Description diff --git a/doc/src/pair_meam_spline.rst b/doc/src/pair_meam_spline.rst index 1bbd8b2d20..7e91d6185a 100644 --- a/doc/src/pair_meam_spline.rst +++ b/doc/src/pair_meam_spline.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style meam/spline +.. index:: pair_style meam/spline -pair\_style meam/spline command -=============================== +pair_style meam/spline command +============================== -pair\_style meam/spline/omp command -=================================== +pair_style meam/spline/omp command +================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style meam/spline @@ -18,11 +18,11 @@ Examples """""""" -.. parsed-literal:: +.. code:: LAMMPS pair_style meam/spline - pair_coeff \* \* Ti.meam.spline Ti - pair_coeff \* \* Ti.meam.spline Ti Ti Ti + pair_coeff * * Ti.meam.spline Ti + pair_coeff * * Ti.meam.spline Ti Ti Ti Description """"""""""" @@ -92,9 +92,9 @@ treated with this potentials, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* Ti.meam.spline Ti Ti Ti + pair_coeff * * Ti.meam.spline Ti Ti Ti The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element @@ -109,9 +109,9 @@ An example with a two component spline (new style) is TiO.meam.spline, where the command -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* TiO.meam.spline Ti O + pair_coeff * * TiO.meam.spline Ti O will map the 1st atom type to Ti and the second atom type to O. Note in this case that the species names need to match exactly with the diff --git a/doc/src/pair_meam_sw_spline.rst b/doc/src/pair_meam_sw_spline.rst index a217d03e62..827497e1a0 100644 --- a/doc/src/pair_meam_sw_spline.rst +++ b/doc/src/pair_meam_sw_spline.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style meam/sw/spline +.. index:: pair_style meam/sw/spline -pair\_style meam/sw/spline command -================================== +pair_style meam/sw/spline command +================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style meam/sw/spline @@ -15,11 +15,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style meam/sw/spline - pair_coeff \* \* Ti.meam.sw.spline Ti - pair_coeff \* \* Ti.meam.sw.spline Ti Ti Ti + pair_coeff * * Ti.meam.sw.spline Ti + pair_coeff * * Ti.meam.sw.spline Ti Ti Ti Description """"""""""" diff --git a/doc/src/pair_meamc.rst b/doc/src/pair_meamc.rst index a3def2dd68..60a6585e5b 100644 --- a/doc/src/pair_meamc.rst +++ b/doc/src/pair_meamc.rst @@ -1,27 +1,24 @@ -.. index:: pair\_style meam/c +.. index:: pair_style meam/c -pair\_style meam/c command -========================== +pair_style meam/c command +========================= Syntax """""" +.. code-block:: LAMMPS -.. parsed-literal:: - - pair_style style - -style = *meam/c* + pair_style meam/c Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style meam/c - pair_coeff \* \* ../potentials/library.meam Si ../potentials/si.meam Si - pair_coeff \* \* ../potentials/library.meam Ni Al NULL Ni Al Ni Ni + pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si + pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni Description """"""""""" @@ -48,8 +45,8 @@ given by: .. math:: - E = \sum_i \left\{ F_i(\bar{\rho}_i) - + \frac{1}{2} \sum_{i \neq j} \phi_{ij} (r_{ij}) \right\} + E = \sum_i \left\{ F_i(\bar{\rho}_i) + + \frac{1}{2} \sum_{i \neq j} \phi_{ij} (r_{ij}) \right\} where *F* is the embedding energy which is a function of the atomic @@ -94,9 +91,9 @@ LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* library.meam Si C sic.meam Si Si Si C + pair_coeff * * library.meam Si C sic.meam Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the library and parameter file respectively. @@ -204,9 +201,9 @@ MEAM library file numbered in the order of how those elements were selected starting from 1. Thus for the example given below -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* library.meam Si C sic.meam Si Si Si C + pair_coeff * * library.meam Si C sic.meam Si Si Si C an index of 1 would refer to Si and an index of 2 to C. diff --git a/doc/src/pair_meso.rst b/doc/src/pair_meso.rst index 08c2d0a337..a40ae3db10 100644 --- a/doc/src/pair_meso.rst +++ b/doc/src/pair_meso.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style edpd +.. index:: pair_style edpd -pair\_style edpd command -======================== +pair_style edpd command +======================= -pair\_style mdpd command -======================== +pair_style mdpd command +======================= -pair\_style mdpd/rhosum command -=============================== +pair_style mdpd/rhosum command +============================== -pair\_style tdpd command -======================== +pair_style tdpd command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -44,10 +44,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style edpd 1.58 9872598 - pair_coeff \* \* 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 + pair_coeff * * 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 @@ -56,7 +56,7 @@ Examples pair_coeff 1 1 mdpd -40.0 25.0 18.0 1.0 0.75 pair_style tdpd 1.0 1.58 935662 - pair_coeff \* \* 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 + pair_coeff * * 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 Description @@ -207,10 +207,10 @@ by .. math:: - Q_{ij}^D & = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right) \\ - Q_{ij}^R & = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij} \\ - w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power\_{cc}} \\ - \epsilon_{ij}^2 & = m_s^2\kappa_{ij}\rho + Q_{ij}^D & = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right) \\ + Q_{ij}^R & = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij} \\ + w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power\_{cc}} \\ + \epsilon_{ij}^2 & = m_s^2\kappa_{ij}\rho where the parameters kappa and epsilon determine the strength of the Fickian and random fluxes. :math:`m_s` is the mass of a single solute diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst index 41c47fc957..4aea500e79 100644 --- a/doc/src/pair_mesocnt.rst +++ b/doc/src/pair_mesocnt.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style mesocnt +.. index:: pair_style mesocnt -pair\_style mesocnt command -=========================== +pair_style mesocnt command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mesocnt @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mesocnt - pair_coeff \* \* 10_10.cnt + pair_coeff * * 10_10.cnt Description """"""""""" diff --git a/doc/src/pair_mgpt.rst b/doc/src/pair_mgpt.rst index 53531289e3..3d33d7da26 100644 --- a/doc/src/pair_mgpt.rst +++ b/doc/src/pair_mgpt.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style mgpt +.. index:: pair_style mgpt -pair\_style mgpt command -======================== +pair_style mgpt command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mgpt @@ -15,14 +15,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mgpt - pair_coeff \* \* Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin Omega + pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin Omega cp ~/lammps/potentials/Ta6.8x.mgpt.parmin parmin cp ~/lammps/potentials/Ta6.8x.mgpt.potin potin - pair_coeff \* \* parmin potin Omega volpress yes nbody 1234 precision double - pair_coeff \* \* parmin potin Omega volpress yes nbody 12 + pair_coeff * * parmin potin Omega volpress yes nbody 1234 precision double + pair_coeff * * parmin potin Omega volpress yes nbody 12 Description """"""""""" diff --git a/doc/src/pair_mie.rst b/doc/src/pair_mie.rst index ec037b8d1a..17018ddf97 100644 --- a/doc/src/pair_mie.rst +++ b/doc/src/pair_mie.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style mie/cut +.. index:: pair_style mie/cut -pair\_style mie/cut command -=========================== +pair_style mie/cut command +========================== -pair\_style mie/cut/gpu command -=============================== +pair_style mie/cut/gpu command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mie/cut cutoff @@ -20,7 +20,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mie/cut 10.0 pair_coeff 1 1 0.72 3.40 23.00 6.66 @@ -34,8 +34,8 @@ The *mie/cut* style computes the Mie potential, given by .. math:: - E = C \epsilon \left[ \left(\frac{\sigma}{r}\right)^{\gamma_{rep}} - \left(\frac{\sigma}{r}\right)^{\gamma_{att}} \right] - \qquad r < r_c + E = C \epsilon \left[ \left(\frac{\sigma}{r}\right)^{\gamma_{rep}} - \left(\frac{\sigma}{r}\right)^{\gamma_{att}} \right] + \qquad r < r_c Rc is the cutoff and C is a function that depends on the repulsive and @@ -43,7 +43,7 @@ attractive exponents, given by: .. math:: - C = \left(\frac{\gamma_{rep}}{\gamma_{rep}-\gamma_{att}}\right) \left(\frac{\gamma_{rep}}{\gamma_{att}}\right)^{\left(\frac{\gamma_{att}}{\gamma_{rep}-\gamma_{att}}\right)} + C = \left(\frac{\gamma_{rep}}{\gamma_{rep}-\gamma_{att}}\right) \left(\frac{\gamma_{rep}}{\gamma_{att}}\right)^{\left(\frac{\gamma_{att}}{\gamma_{rep}-\gamma_{att}}\right)} Note that for 12/6 exponents, C is equal to 4 and the formula is the @@ -99,7 +99,7 @@ details. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_mm3_switch3_coulgauss_long.rst b/doc/src/pair_mm3_switch3_coulgauss_long.rst index da78fbad76..2b294574b1 100644 --- a/doc/src/pair_mm3_switch3_coulgauss_long.rst +++ b/doc/src/pair_mm3_switch3_coulgauss_long.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style mm3/switch3/coulgauss/long +.. index:: pair_style mm3/switch3/coulgauss/long -pair\_style mm3/switch3/coulgauss/long command +pair_style mm3/switch3/coulgauss/long command ============================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -26,7 +26,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style mm3/switch3/coulgauss/long 12.0 3.0 pair_coeff 1 0.2 2.5 1.2 @@ -42,9 +42,9 @@ vdW potential :ref:`(Allinger) ` .. math:: - E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\ - r_{v,ij} & = r_{v,i} + r_{v,j} \\ - \epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j} + E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\ + r_{v,ij} & = r_{v,i} + r_{v,j} \\ + \epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j} , which goes smoothly to zero at the cutoff r\_c as defined @@ -52,11 +52,11 @@ by the switching function .. math:: - S_3(r) = \left\lbrace \begin{array}{ll} - 1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\ - 3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\ - 0 & \quad\mathrm{if}\quad r >= r_\mathrm{c} - \end{array} \right. + S_3(r) = \left\lbrace \begin{array}{ll} + 1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\ + 3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\ + 0 & \quad\mathrm{if}\quad r >= r_\mathrm{c} + \end{array} \right. where w is the width defined in the arguments. This potential @@ -64,7 +64,7 @@ is combined with Coulomb interaction between Gaussian charge densities: .. math:: - E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} + E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst index 68ab45457c..7a7923c0cc 100644 --- a/doc/src/pair_modify.rst +++ b/doc/src/pair_modify.rst @@ -1,13 +1,13 @@ -.. index:: pair\_modify +.. index:: pair_modify -pair\_modify command -==================== +pair_modify command +=================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_modify keyword values ... @@ -44,7 +44,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_modify shift yes mix geometric pair_modify tail yes @@ -63,12 +63,12 @@ specified parameters are by default modified for all the hybrid sub-styles. .. note:: - The behavior for hybrid pair styles can be changed by using the *pair* - keyword, which allows selection of a specific sub-style to apply all - remaining keywords to. - The *special* and *compute/tally* keywords can **only** be - used in conjunction with the *pair* keyword. See further details about - these 3 keywords below. + The behavior for hybrid pair styles can be changed by using the *pair* + keyword, which allows selection of a specific sub-style to apply all + remaining keywords to. + The *special* and *compute/tally* keywords can **only** be + used in conjunction with the *pair* keyword. See further details about + these 3 keywords below. The *mix* keyword affects pair coefficients for interactions between atoms of type I and J, when I != J and the coefficients are not diff --git a/doc/src/pair_momb.rst b/doc/src/pair_momb.rst index 7a4dff52cc..81a3eb3320 100644 --- a/doc/src/pair_momb.rst +++ b/doc/src/pair_momb.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style momb +.. index:: pair_style momb -pair\_style momb command -======================== +pair_style momb command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style momb cutoff s6 d @@ -19,7 +19,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style momb 12.0 0.75 20.0 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 From fe1ac99ae7768a2731c5f8323ea08f0b90bbe497 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 26 Feb 2020 20:08:58 -0700 Subject: [PATCH 151/187] bond/react: docs tweak --- doc/src/Errors_messages.rst | 4 ++-- src/USER-REACTION/fix_bond_react.h | 17 ++++++++--------- 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index bbe84de065..972bc8fe9f 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -509,14 +509,14 @@ Doc page with :doc:`WARNING messages ` *Bond/react: Atom affected by reaction too close to template edge* This means an atom which changes type or connectivity during the - reaction is too close to an 'edge' atom defined in the superimpose + reaction is too close to an 'edge' atom defined in the map file. This could cause incorrect assignment of bonds, angle, etc. Generally, this means you must include more atoms in your templates, such that there are at least two atoms between each atom involved in the reaction and an edge atom. *Bond/react: Fix bond/react needs ghost atoms from farther away* - This is because a processor needs to superimpose the entire unreacted + This is because a processor needs to map the entire unreacted molecule template onto simulation atoms it knows about. The comm\_modify cutoff command can be used to extend the communication range. diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 1dba13283b..84cb9401f8 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -239,18 +239,17 @@ Atom IDs in molecule templates range from 1 to the number of atoms in the templa E or W: Bond/react: Atom affected by reaction %s too close to template edge This means an atom which changes type or connectivity during the -reaction is too close to an 'edge' atom defined in the superimpose -file. This could cause incorrect assignment of bonds, angle, etc. -Generally, this means you must include more atoms in your templates, -such that there are at least two atoms between each atom involved in -the reaction and an edge atom. +reaction is too close to an 'edge' atom defined in the map file. This +could cause incorrect assignment of bonds, angle, etc. Generally, this +means you must include more atoms in your templates, such that there +are at least two atoms between each atom involved in the reaction and +an edge atom. E: Bond/react: Fix bond/react needs ghost atoms from farther away -This is because a processor needs to superimpose the entire unreacted -molecule template onto simulation atoms it knows about. The -comm_modify cutoff command can be used to extend the communication -range. +This is because a processor needs to map the entire unreacted molecule +template onto simulation atoms it knows about. The comm_modify cutoff +command can be used to extend the communication range. E: Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted From 2d2cb46dc01efdceec665404b3cf32233ac0b6a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Feb 2020 08:58:09 +0100 Subject: [PATCH 152/187] move release date --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 47e7a6c3a1..08a282aac9 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "26 February 2020" "2020-02-26" +.TH LAMMPS "27 February 2020" "2020-02-27" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index bdb2a20918..d2f1bc605c 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "26 Feb 2020" +#define LAMMPS_VERSION "27 Feb 2020" From 704207f3c8dcac356301368de9d9c469d48b6d2f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 27 Feb 2020 08:51:02 -0700 Subject: [PATCH 153/187] Finalize Kokkos on error exit --- src/accelerator_kokkos.h | 5 +++++ src/error.cpp | 4 ++++ 2 files changed, 9 insertions(+) diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index a3fff2fe16..9fb9cf3690 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -61,6 +61,11 @@ class KokkosLMP { int neigh_count(int) {return 0;} }; +class Kokkos { + public: + static void finalize() {} +}; + class AtomKokkos : public Atom { public: tagint **k_special; diff --git a/src/error.cpp b/src/error.cpp index e5e9179fda..0883387f4d 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -18,6 +18,7 @@ #include "universe.h" #include "output.h" #include "input.h" +#include "accelerator_kokkos.h" #if defined(LAMMPS_EXCEPTIONS) #include "update.h" @@ -83,6 +84,7 @@ void Error::universe_all(const char *file, int line, const char *str) snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); throw LAMMPSException(msg); #else + if (lmp->kokkos) Kokkos::finalize(); MPI_Finalize(); exit(1); #endif @@ -173,6 +175,7 @@ void Error::all(const char *file, int line, const char *str) if (logfile) fclose(logfile); if (universe->nworlds > 1) MPI_Abort(universe->uworld,1); + if (lmp->kokkos) Kokkos::finalize(); MPI_Finalize(); exit(1); #endif @@ -259,6 +262,7 @@ void Error::done(int status) if (screen && screen != stdout) fclose(screen); if (logfile) fclose(logfile); + if (lmp->kokkos) Kokkos::finalize(); MPI_Finalize(); exit(status); } From 25ec8d36a86b5c01f583c9bbeaea15e8cc95bfcc Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 27 Feb 2020 11:08:04 -0500 Subject: [PATCH 154/187] Final batch of index cleanup and code-blocks --- doc/src/pair_morse.rst | 44 ++++++------- doc/src/pair_multi_lucy.rst | 12 ++-- doc/src/pair_multi_lucy_rx.rst | 18 +++--- doc/src/pair_nb3b_harmonic.rst | 16 ++--- doc/src/pair_nm.rst | 34 +++++----- doc/src/pair_none.rst | 13 ++-- doc/src/pair_oxdna.rst | 36 +++++------ doc/src/pair_oxdna2.rst | 42 ++++++------- doc/src/pair_peri.rst | 38 +++++------ doc/src/pair_polymorphic.rst | 18 +++--- doc/src/pair_python.rst | 36 +++++------ doc/src/pair_quip.rst | 14 ++--- doc/src/pair_reaxc.rst | 26 ++++---- doc/src/pair_resquared.rst | 20 +++--- doc/src/pair_sdk.rst | 60 +++++++++--------- doc/src/pair_sdpd_taitwater_isothermal.rst | 14 ++--- doc/src/pair_smd_hertz.rst | 14 +++-- doc/src/pair_smd_tlsph.rst | 19 +++--- doc/src/pair_smd_triangulated_surface.rst | 15 ++--- doc/src/pair_smtbq.rst | 16 ++--- doc/src/pair_snap.rst | 38 +++++------ doc/src/pair_soft.rst | 28 ++++----- doc/src/pair_sph_heatconduction.rst | 12 ++-- doc/src/pair_sph_idealgas.rst | 14 ++--- doc/src/pair_sph_lj.rst | 12 ++-- doc/src/pair_sph_rhosum.rst | 12 ++-- doc/src/pair_sph_taitwater.rst | 14 ++--- doc/src/pair_sph_taitwater_morris.rst | 14 ++--- doc/src/pair_spin_dipole.rst | 19 +++--- doc/src/pair_spin_dmi.rst | 14 ++--- doc/src/pair_spin_exchange.rst | 6 +- doc/src/pair_spin_magelec.rst | 8 +-- doc/src/pair_srp.rst | 12 ++-- doc/src/pair_style.rst | 12 ++-- doc/src/pair_sw.rst | 38 ++++++----- doc/src/pair_table.rst | 29 +++++---- doc/src/pair_table_rx.rst | 21 +++---- doc/src/pair_tersoff.rst | 47 +++++++------- doc/src/pair_tersoff_mod.rst | 73 +++++++++++----------- doc/src/pair_tersoff_zbl.rst | 28 ++++----- doc/src/pair_thole.rst | 20 +++--- doc/src/pair_tri_lj.rst | 14 ++--- doc/src/pair_ufm.rst | 37 ++++++----- doc/src/pair_vashishta.rst | 48 +++++++------- doc/src/pair_write.rst | 10 +-- doc/src/pair_yukawa.rst | 26 ++++---- doc/src/pair_yukawa_colloid.rst | 20 +++--- doc/src/pair_zbl.rst | 30 ++++----- doc/src/pair_zero.rst | 18 +++--- doc/src/read_data.rst | 14 ++--- doc/src/read_dump.rst | 10 +-- doc/src/read_restart.rst | 18 +++--- doc/src/reset_ids.rst | 12 ++-- doc/src/reset_timestep.rst | 12 ++-- doc/src/run_style.rst | 27 ++++---- doc/src/special_bonds.rst | 16 ++--- doc/src/thermo_modify.rst | 14 ++--- doc/src/thermo_style.rst | 28 ++++----- doc/src/third_order.rst | 10 +-- doc/src/write_coeff.rst | 12 ++-- doc/src/write_data.rst | 10 +-- doc/src/write_dump.rst | 16 ++--- doc/src/write_restart.rst | 14 ++--- 63 files changed, 690 insertions(+), 702 deletions(-) diff --git a/doc/src/pair_morse.rst b/doc/src/pair_morse.rst index 3883fb3855..eb0666d3cb 100644 --- a/doc/src/pair_morse.rst +++ b/doc/src/pair_morse.rst @@ -1,31 +1,31 @@ -.. index:: pair\_style morse +.. index:: pair_style morse -pair\_style morse command -========================= +pair_style morse command +======================== -pair\_style morse/gpu command -============================= - -pair\_style morse/omp command -============================= - -pair\_style morse/opt command -============================= - -pair\_style morse/smooth/linear command -======================================= - -pair\_style morse/smooth/linear/omp command -=========================================== - -pair\_style morse/kk command +pair_style morse/gpu command ============================ +pair_style morse/omp command +============================ + +pair_style morse/opt command +============================ + +pair_style morse/smooth/linear command +====================================== + +pair_style morse/smooth/linear/omp command +========================================== + +pair_style morse/kk command +=========================== + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -44,11 +44,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style morse 2.5 pair_style morse/smooth/linear 2.5 - pair_coeff \* \* 100.0 2.0 1.5 + pair_coeff * * 100.0 2.0 1.5 pair_coeff 1 1 100.0 2.0 1.5 3.0 Description diff --git a/doc/src/pair_multi_lucy.rst b/doc/src/pair_multi_lucy.rst index e116951550..39b641361e 100644 --- a/doc/src/pair_multi_lucy.rst +++ b/doc/src/pair_multi_lucy.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style multi/lucy +.. index:: pair_style multi/lucy -pair\_style multi/lucy command -============================== +pair_style multi/lucy command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style multi/lucy style N keyword ... @@ -18,10 +18,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style multi/lucy linear 1000 - pair_coeff \* \* multibody.table ENTRY1 7.0 + pair_coeff * * multibody.table ENTRY1 7.0 Description """"""""""" diff --git a/doc/src/pair_multi_lucy_rx.rst b/doc/src/pair_multi_lucy_rx.rst index 9d8d449b76..e057b184f7 100644 --- a/doc/src/pair_multi_lucy_rx.rst +++ b/doc/src/pair_multi_lucy_rx.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style multi/lucy/rx +.. index:: pair_style multi/lucy/rx -pair\_style multi/lucy/rx command -================================= +pair_style multi/lucy/rx command +================================ -pair\_style multi/lucy/rx/kk command -==================================== +pair_style multi/lucy/rx/kk command +=================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style multi/lucy/rx style N keyword ... @@ -22,13 +22,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style multi/lucy/rx linear 1000 pair_style multi/lucy/rx linear 1000 fractional pair_style multi/lucy/rx linear 1000 molecular - pair_coeff \* \* multibody.table ENTRY1 h2o h2o 7.0 - pair_coeff \* \* multibody.table ENTRY1 h2o 1fluid 7.0 + pair_coeff * * multibody.table ENTRY1 h2o h2o 7.0 + pair_coeff * * multibody.table ENTRY1 h2o 1fluid 7.0 Description """"""""""" diff --git a/doc/src/pair_nb3b_harmonic.rst b/doc/src/pair_nb3b_harmonic.rst index 7f6e1beef0..48a7038fb2 100644 --- a/doc/src/pair_nb3b_harmonic.rst +++ b/doc/src/pair_nb3b_harmonic.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style nb3b/harmonic +.. index:: pair_style nb3b/harmonic -pair\_style nb3b/harmonic command -================================= +pair_style nb3b/harmonic command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style nb3b/harmonic @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style nb3b/harmonic - pair_coeff \* \* MgOH.nb3bharmonic Mg O H + pair_coeff * * MgOH.nb3bharmonic Mg O H Description """"""""""" @@ -54,9 +54,9 @@ want the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* SiC.nb3b.harmonic Si Si Si C + pair_coeff * * SiC.nb3b.harmonic Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_nm.rst b/doc/src/pair_nm.rst index 6d319c6d06..27bb11fe65 100644 --- a/doc/src/pair_nm.rst +++ b/doc/src/pair_nm.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style nm/cut +.. index:: pair_style nm/cut -pair\_style nm/cut command -========================== +pair_style nm/cut command +========================= -pair\_style nm/cut/coul/cut command +pair_style nm/cut/coul/cut command +================================== + +pair_style nm/cut/coul/long command =================================== -pair\_style nm/cut/coul/long command -==================================== +pair_style nm/cut/omp command +============================= -pair\_style nm/cut/omp command -============================== +pair_style nm/cut/coul/cut/omp command +====================================== -pair\_style nm/cut/coul/cut/omp command +pair_style nm/cut/coul/long/omp command ======================================= -pair\_style nm/cut/coul/long/omp command -======================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -46,18 +46,18 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style nm/cut 12.0 - pair_coeff \* \* 0.01 5.4 8.0 7.0 + pair_coeff * * 0.01 5.4 8.0 7.0 pair_coeff 1 1 0.01 4.4 7.0 6.0 pair_style nm/cut/coul/cut 12.0 15.0 - pair_coeff \* \* 0.01 5.4 8.0 7.0 + pair_coeff * * 0.01 5.4 8.0 7.0 pair_coeff 1 1 0.01 4.4 7.0 6.0 pair_style nm/cut/coul/long 12.0 15.0 - pair_coeff \* \* 0.01 5.4 8.0 7.0 + pair_coeff * * 0.01 5.4 8.0 7.0 pair_coeff 1 1 0.01 4.4 7.0 6.0 Description diff --git a/doc/src/pair_none.rst b/doc/src/pair_none.rst index 43f56d20bc..11a4a79163 100644 --- a/doc/src/pair_none.rst +++ b/doc/src/pair_none.rst @@ -1,13 +1,12 @@ -.. index:: pair\_style none +.. index:: pair_style none -pair\_style none command -======================== +pair_style none command +======================= Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style none @@ -15,7 +14,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style none @@ -43,7 +42,7 @@ building of a neighbor lists, but compute no pairwise interactions. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 8faef5decd..f24520f473 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -1,29 +1,29 @@ -.. index:: pair\_style oxdna/excv +.. index:: pair_style oxdna/excv -pair\_style oxdna/excv command -============================== - -pair\_style oxdna/stk command +pair_style oxdna/excv command ============================= -pair\_style oxdna/hbond command -=============================== +pair_style oxdna/stk command +============================ -pair\_style oxdna/xstk command +pair_style oxdna/hbond command ============================== -pair\_style oxdna/coaxstk command -================================= +pair_style oxdna/xstk command +============================= + +pair_style oxdna/coaxstk command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style1 - pair_coeff \* \* style2 args + pair_coeff * * style2 args * style1 = *hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk* @@ -46,16 +46,16 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff \* \* oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff \* \* oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - pair_coeff \* \* oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - pair_coeff \* \* oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 - pair_coeff \* \* oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 Description """"""""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 8c903f023f..368a203b8a 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -1,32 +1,32 @@ -.. index:: pair\_style oxdna2/excv +.. index:: pair_style oxdna2/excv -pair\_style oxdna2/excv command -=============================== - -pair\_style oxdna2/stk command +pair_style oxdna2/excv command ============================== -pair\_style oxdna2/hbond command -================================ +pair_style oxdna2/stk command +============================= -pair\_style oxdna2/xstk command +pair_style oxdna2/hbond command =============================== -pair\_style oxdna2/coaxstk command -================================== +pair_style oxdna2/xstk command +============================== -pair\_style oxdna2/dh command -============================= +pair_style oxdna2/coaxstk command +================================= + +pair_style oxdna2/dh command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style1 - pair_coeff \* \* style2 args + pair_coeff * * style2 args * style1 = *hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh* @@ -53,17 +53,17 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh - pair_coeff \* \* oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff \* \* oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - pair_coeff \* \* oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - pair_coeff \* \* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 - pair_coeff \* \* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 - pair_coeff \* \* oxdna2/dh 0.1 0.5 0.815 + pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 + pair_coeff * * oxdna2/dh 0.1 0.5 0.815 Description """"""""""" diff --git a/doc/src/pair_peri.rst b/doc/src/pair_peri.rst index f9f183ea27..5f74f98554 100644 --- a/doc/src/pair_peri.rst +++ b/doc/src/pair_peri.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style peri/pmb +.. index:: pair_style peri/pmb -pair\_style peri/pmb command -============================ +pair_style peri/pmb command +=========================== -pair\_style peri/pmb/omp command -================================ +pair_style peri/pmb/omp command +=============================== -pair\_style peri/lps command -============================ +pair_style peri/lps command +=========================== -pair\_style peri/lps/omp command -================================ +pair_style peri/lps/omp command +=============================== -pair\_style peri/ves command -============================ +pair_style peri/ves command +=========================== -pair\_style peri/eps command -============================ +pair_style peri/eps command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -32,19 +32,19 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style peri/pmb - pair_coeff \* \* 1.6863e22 0.0015001 0.0005 0.25 + pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 pair_style peri/lps - pair_coeff \* \* 14.9e9 14.9e9 0.0015001 0.0005 0.25 + pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 pair_style peri/ves - pair_coeff \* \* 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 + pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 pair_style peri/eps - pair_coeff \* \* 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43 + pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43 Description """"""""""" diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index d3a83f5567..b19f3b9f3b 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style polymorphic +.. index:: pair_style polymorphic -pair\_style polymorphic command -=============================== +pair_style polymorphic command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style polymorphic @@ -17,13 +17,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style polymorphic - pair_coeff \* \* TlBr_msw.polymorphic Tl Br - pair_coeff \* \* AlCu_eam.polymorphic Al Cu - pair_coeff \* \* GaN_tersoff.polymorphic Ga N - pair_coeff \* \* GaN_sw.polymorphic GaN + pair_coeff * * TlBr_msw.polymorphic Tl Br + pair_coeff * * AlCu_eam.polymorphic Al Cu + pair_coeff * * GaN_tersoff.polymorphic Ga N + pair_coeff * * GaN_sw.polymorphic GaN Description """"""""""" diff --git a/doc/src/pair_python.rst b/doc/src/pair_python.rst index 3545a83003..23c83ed52e 100644 --- a/doc/src/pair_python.rst +++ b/doc/src/pair_python.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style python +.. index:: pair_style python -pair\_style python command -========================== +pair_style python command +========================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style python cutoff @@ -17,14 +17,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style python 2.5 - pair_coeff \* \* py_pot.LJCutMelt lj + pair_coeff * * py_pot.LJCutMelt lj pair_style hybrid/overlay coul/long 12.0 python 12.0 - pair_coeff \* \* coul/long - pair_coeff \* \* python py_pot.LJCutSPCE OW NULL + pair_coeff * * coul/long + pair_coeff * * python py_pot.LJCutSPCE OW NULL Description """"""""""" @@ -62,9 +62,9 @@ two are supposed to be using the 'LJ1' parameters and the third the 'LJ2' parameters, then you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* py_pot.LJCutMelt LJ1 LJ1 LJ2 + pair_coeff * * py_pot.LJCutMelt LJ1 LJ1 LJ2 The first two arguments **must** be \* \* so as to span all LAMMPS atom types. The first two LJ1 arguments map LAMMPS atom types 1 and 2 to @@ -83,10 +83,10 @@ placeholders for atom types that will be used with other potentials. The python potential file has to start with the following code: -.. parsed-literal:: +.. code-block:: python - from __future_\_ import print_function - # + from __future__ import print_function + class LAMMPSPairPotential(object): def __init__(self): self.pmap=dict() @@ -115,7 +115,7 @@ Here is an example for a single type Lennard-Jones potential class which the parameters epsilon and sigma are both 1.0: -.. parsed-literal:: +.. code-block:: python class LJCutMelt(LAMMPSPairPotential): def __init__(self): @@ -140,7 +140,7 @@ value of the internal potential parameter data structure. Following the *LJCutMelt* example, here are the two functions: -.. parsed-literal:: +.. code-block:: python def compute_force(self,rsq,itype,jtype): coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] @@ -181,10 +181,10 @@ the *LJCutMelt* example, here are the two functions: for an example LAMMPS input of how to build a table file: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style python 2.5 - pair_coeff \* \* py_pot.LJCutMelt lj + pair_coeff * * py_pot.LJCutMelt lj shell rm -f melt.table pair_write 1 1 2000 rsq 0.01 2.5 lj1_lj2.table lj @@ -199,7 +199,7 @@ After switching the pair style to *table*\ , the potential tables need to be assigned to the LAMMPS atom types like this: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style table linear 2000 pair_coeff 1 1 melt.table lj diff --git a/doc/src/pair_quip.rst b/doc/src/pair_quip.rst index 304edced31..4c91677f08 100644 --- a/doc/src/pair_quip.rst +++ b/doc/src/pair_quip.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style quip +.. index:: pair_style quip -pair\_style quip command -======================== +pair_style quip command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style quip @@ -15,11 +15,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style quip - pair_coeff \* \* gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14 - pair_coeff \* \* sw_example.xml "IP SW" 14 + pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14 + pair_coeff * * sw_example.xml "IP SW" 14 Description """"""""""" diff --git a/doc/src/pair_reaxc.rst b/doc/src/pair_reaxc.rst index 9f433fe237..ee5eb878c8 100644 --- a/doc/src/pair_reaxc.rst +++ b/doc/src/pair_reaxc.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style reax/c +.. index:: pair_style reax/c -pair\_style reax/c command -========================== +pair_style reax/c command +========================= -pair\_style reax/c/kk command +pair_style reax/c/kk command +============================ + +pair_style reax/c/omp command ============================= -pair\_style reax/c/omp command -============================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style reax/c cfile keyword value @@ -35,13 +35,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style reax/c NULL pair_style reax/c controlfile checkqeq no pair_style reax/c NULL lgvdw yes pair_style reax/c NULL safezone 1.6 mincap 100 - pair_coeff \* \* ffield.reax C H O N + pair_coeff * * ffield.reax C H O N Description """"""""""" @@ -189,7 +189,7 @@ To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute reax all pair reax/c variable eb equal c_reax[1] @@ -227,9 +227,9 @@ the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be H, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* ffield.reax C C N H + pair_coeff * * ffield.reax C C N H ---------- diff --git a/doc/src/pair_resquared.rst b/doc/src/pair_resquared.rst index 5739efa4af..a28549c344 100644 --- a/doc/src/pair_resquared.rst +++ b/doc/src/pair_resquared.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style resquared +.. index:: pair_style resquared -pair\_style resquared command -============================= +pair_style resquared command +============================ -pair\_style resquared/gpu command -================================= +pair_style resquared/gpu command +================================ -pair\_style resquared/omp command -================================= +pair_style resquared/omp command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style resquared cutoff @@ -23,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style resquared 10.0 - pair_coeff \* \* 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0 + pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0 Description """"""""""" diff --git a/doc/src/pair_sdk.rst b/doc/src/pair_sdk.rst index 8585efaccf..ba28262813 100644 --- a/doc/src/pair_sdk.rst +++ b/doc/src/pair_sdk.rst @@ -1,37 +1,37 @@ -.. index:: pair\_style lj/sdk +.. index:: pair_style lj/sdk -pair\_style lj/sdk command -========================== +pair_style lj/sdk command +========================= -pair\_style lj/sdk/gpu command -============================== - -pair\_style lj/sdk/kk command +pair_style lj/sdk/gpu command ============================= -pair\_style lj/sdk/omp command -============================== +pair_style lj/sdk/kk command +============================ -pair\_style lj/sdk/coul/long command -==================================== +pair_style lj/sdk/omp command +============================= -pair\_style lj/sdk/coul/long/gpu command -======================================== - -pair\_style lj/sdk/coul/long/omp command -======================================== - -pair\_style lj/sdk/coul/msm command +pair_style lj/sdk/coul/long command =================================== -pair\_style lj/sdk/coul/msm/omp command +pair_style lj/sdk/coul/long/gpu command ======================================= +pair_style lj/sdk/coul/long/omp command +======================================= + +pair_style lj/sdk/coul/msm command +================================== + +pair_style lj/sdk/coul/msm/omp command +====================================== + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -51,7 +51,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/sdk 2.5 pair_coeff 1 1 lj12_6 1 1.1 2.8 @@ -72,15 +72,15 @@ given by .. math:: - E = & \frac{27}{4} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c \\ - E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^4 \right] - \qquad r < r_c \\ - E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + E = & \frac{27}{4} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c \\ + E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^4 \right] + \qquad r < r_c \\ + E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c as required for the SDK Coarse-grained MD parameterization discussed in diff --git a/doc/src/pair_sdpd_taitwater_isothermal.rst b/doc/src/pair_sdpd_taitwater_isothermal.rst index 3a9c7e80be..7a60fdef65 100644 --- a/doc/src/pair_sdpd_taitwater_isothermal.rst +++ b/doc/src/pair_sdpd_taitwater_isothermal.rst @@ -1,13 +1,12 @@ -.. index:: pair\_style sdpd/taitwater/isothermal +.. index:: pair_style sdpd/taitwater/isothermal -pair\_style sdpd/taitwater/isothermal command -============================================= +pair_style sdpd/taitwater/isothermal command +============================================ Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sdpd/taitwater/isothermal temperature viscosity seed @@ -18,11 +17,10 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sdpd/taitwater/isothermal 300. 1. 28681 - pair_coeff \* \* 1000.0 1430.0 2.4 + pair_coeff * * 1000.0 1430.0 2.4 Description """"""""""" diff --git a/doc/src/pair_smd_hertz.rst b/doc/src/pair_smd_hertz.rst index d3070c08c5..6395c76a1b 100644 --- a/doc/src/pair_smd_hertz.rst +++ b/doc/src/pair_smd_hertz.rst @@ -1,21 +1,23 @@ -.. index:: pair\_style smd/hertz +.. index:: pair_style smd/hertz -pair\_style smd/hertz command -============================= +pair_style smd/hertz command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smd/hertz scale_factor Examples """""""" -pair\_style smd/hertz 1.0 -pair\_coeff 1 1 +.. code-block:: LAMMPS + + pair_style smd/hertz 1.0 + pair_coeff 1 1 Description """"""""""" diff --git a/doc/src/pair_smd_tlsph.rst b/doc/src/pair_smd_tlsph.rst index 56570ddd5f..4b5d7cf1cc 100644 --- a/doc/src/pair_smd_tlsph.rst +++ b/doc/src/pair_smd_tlsph.rst @@ -1,20 +1,21 @@ -.. index:: pair\_style smd/tlsph +.. index:: pair_style smd/tlsph -pair\_style smd/tlsph command -============================= +pair_style smd/tlsph command +============================ Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smd/tlsph args Examples """""""" -pair\_style smd/tlsph +.. code-block:: LAMMPS + + pair_style smd/tlsph Description """"""""""" @@ -26,11 +27,11 @@ Smooth-Particle Hydrodynamics algorithm. This pair style is invoked with the following command: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smd/tlsph - pair_coeff i j \*COMMON rho0 E nu Q1 Q2 hg Cp & - \*END + pair_coeff i j *COMMON rho0 E nu Q1 Q2 hg Cp & + *END Here, *i* and *j* denote the *LAMMPS* particle types for which this pair style is defined. Note that *i* and *j* must be equal, i.e., no diff --git a/doc/src/pair_smd_triangulated_surface.rst b/doc/src/pair_smd_triangulated_surface.rst index 78edd2683b..14495d6b06 100644 --- a/doc/src/pair_smd_triangulated_surface.rst +++ b/doc/src/pair_smd_triangulated_surface.rst @@ -1,21 +1,22 @@ -.. index:: pair\_style smd/tri\_surface +.. index:: pair_style smd/tri_surface -pair\_style smd/tri\_surface command -==================================== +pair_style smd/tri\_surface command +=================================== Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smd/tri_surface scale_factor Examples """""""" -pair\_style smd/tri\_surface 1.0 -pair\_coeff 1 1 +.. code-block:: LAMMPS + + pair_style smd/tri_surface 1.0 + pair_coeff 1 1 Description """"""""""" diff --git a/doc/src/pair_smtbq.rst b/doc/src/pair_smtbq.rst index f69960e5a9..843e8ce2ca 100644 --- a/doc/src/pair_smtbq.rst +++ b/doc/src/pair_smtbq.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style smtbq +.. index:: pair_style smtbq -pair\_style smtbq command -========================= +pair_style smtbq command +======================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smtbq @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style smtbq - pair_coeff \* \* ffield.smtbq.Al2O3 O Al + pair_coeff * * ffield.smtbq.Al2O3 O Al Description """"""""""" @@ -58,9 +58,9 @@ atom type 1 has to be oxygen and atom type 2 Ti. The following pair\_coeff command should then be used: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* PathToLammps/potentials/ffield.smtbq.TiO2 O Ti + pair_coeff * * PathToLammps/potentials/ffield.smtbq.TiO2 O Ti The electrostatic part of the energy consists of two components diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 975a7fcd79..00e07dc82c 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style snap +.. index:: pair_style snap -pair\_style snap command -======================== +pair_style snap command +======================= -pair\_style snap/kk command -=========================== +pair_style snap/kk command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style snap @@ -18,10 +18,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style snap - pair_coeff \* \* InP.snapcoeff InP.snapparam In In P P + pair_coeff * * InP.snapcoeff InP.snapparam In In P P Description """"""""""" @@ -71,9 +71,9 @@ types, with the first two being indium and the 3rd and 4th being phophorous, the pair\_coeff command would look like this: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* snap InP.snapcoeff InP.snapparam In In P P + pair_coeff * * snap InP.snapcoeff InP.snapparam In In P P The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the coefficient and parameter files, respectively. @@ -106,16 +106,16 @@ combines the *snap* and *zbl* pair styles. It is invoked by the following commands: -.. parsed-literal:: +.. code-block:: LAMMPS - variable zblcutinner equal 4 - variable zblcutouter equal 4.8 - variable zblz equal 73 - pair_style hybrid/overlay & - zbl ${zblcutinner} ${zblcutouter} snap - pair_coeff \* \* zbl 0.0 - pair_coeff 1 1 zbl ${zblz} - pair_coeff \* \* snap Ta06A.snapcoeff Ta06A.snapparam Ta + variable zblcutinner equal 4 + variable zblcutouter equal 4.8 + variable zblz equal 73 + pair_style hybrid/overlay & + zbl ${zblcutinner} ${zblcutouter} snap + pair_coeff \* \* zbl 0.0 + pair_coeff 1 1 zbl ${zblz} + pair_coeff \* \* snap Ta06A.snapcoeff Ta06A.snapparam Ta It is convenient to keep these commands in a separate file that can be inserted in any LAMMPS input script using the :doc:`include ` diff --git a/doc/src/pair_soft.rst b/doc/src/pair_soft.rst index d32e9f9106..f1fa0af802 100644 --- a/doc/src/pair_soft.rst +++ b/doc/src/pair_soft.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style soft +.. index:: pair_style soft -pair\_style soft command -======================== +pair_style soft command +======================= -pair\_style soft/gpu command -============================ +pair_style soft/gpu command +=========================== -pair\_style soft/omp command -============================ +pair_style soft/omp command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style soft cutoff @@ -23,16 +23,16 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style soft 1.0 - pair_coeff \* \* 10.0 + pair_coeff * * 10.0 pair_coeff 1 1 10.0 3.0 pair_style soft 1.0 - pair_coeff \* \* 0.0 + pair_coeff * * 0.0 variable prefactor equal ramp(0,30) - fix 1 all adapt 1 pair soft a \* \* v_prefactor + fix 1 all adapt 1 pair soft a * * v_prefactor Description """"""""""" @@ -83,10 +83,10 @@ all pairwise interactions from 0.0 at the beginning to 30.0 at the end of a run: -.. parsed-literal:: +.. code-block:: LAMMPS variable prefactor equal ramp(0,30) - fix 1 all adapt 1 pair soft a \* \* v_prefactor + fix 1 all adapt 1 pair soft a * * v_prefactor Note that a formula defined by an :doc:`equal-style variable ` can use the current timestep, elapsed time in the current run, elapsed diff --git a/doc/src/pair_sph_heatconduction.rst b/doc/src/pair_sph_heatconduction.rst index 3322a1aa10..efd4b426da 100644 --- a/doc/src/pair_sph_heatconduction.rst +++ b/doc/src/pair_sph_heatconduction.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/heatconduction +.. index:: pair_style sph/heatconduction -pair\_style sph/heatconduction command -====================================== +pair_style sph/heatconduction command +===================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/heatconduction @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/heatconduction - pair_coeff \* \* 1.0 2.4 + pair_coeff * * 1.0 2.4 Description """"""""""" diff --git a/doc/src/pair_sph_idealgas.rst b/doc/src/pair_sph_idealgas.rst index 750bd08571..2e1a2b9d53 100644 --- a/doc/src/pair_sph_idealgas.rst +++ b/doc/src/pair_sph_idealgas.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/idealgas +.. index:: pair_style sph/idealgas -pair\_style sph/idealgas command -================================ +pair_style sph/idealgas command +=============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/idealgas @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/idealgas - pair_coeff \* \* 1.0 2.4 + pair_coeff * * 1.0 2.4 Description """"""""""" @@ -28,7 +28,7 @@ according to the ideal gas equation of state: .. math:: - p = (\gamma - 1) \rho e + p = (\gamma - 1) \rho e where :math:`\gamma = 1.4` is the heat capacity ratio, :math:`\rho` is diff --git a/doc/src/pair_sph_lj.rst b/doc/src/pair_sph_lj.rst index e8873416b3..45b611e441 100644 --- a/doc/src/pair_sph_lj.rst +++ b/doc/src/pair_sph_lj.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/lj +.. index:: pair_style sph/lj -pair\_style sph/lj command -========================== +pair_style sph/lj command +========================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/lj @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/lj - pair_coeff \* \* 1.0 2.4 + pair_coeff * * 1.0 2.4 Description """"""""""" diff --git a/doc/src/pair_sph_rhosum.rst b/doc/src/pair_sph_rhosum.rst index dad7b1852a..68f55021e3 100644 --- a/doc/src/pair_sph_rhosum.rst +++ b/doc/src/pair_sph_rhosum.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/rhosum +.. index:: pair_style sph/rhosum -pair\_style sph/rhosum command -============================== +pair_style sph/rhosum command +============================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/rhosum Nstep @@ -17,10 +17,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/rhosum 10 - pair_coeff \* \* 2.4 + pair_coeff * * 2.4 Description """"""""""" diff --git a/doc/src/pair_sph_taitwater.rst b/doc/src/pair_sph_taitwater.rst index 71bb72ae02..ae200ee024 100644 --- a/doc/src/pair_sph_taitwater.rst +++ b/doc/src/pair_sph_taitwater.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/taitwater +.. index:: pair_style sph/taitwater -pair\_style sph/taitwater command -================================= +pair_style sph/taitwater command +================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/taitwater @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/taitwater - pair_coeff \* \* 1000.0 1430.0 1.0 2.4 + pair_coeff * * 1000.0 1430.0 1.0 2.4 Description """"""""""" @@ -28,7 +28,7 @@ according to Tait's equation of state: .. math:: - p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] + p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] where :math:`\gamma = 7` and :math:`B = c_0^2 \rho_0 / \gamma`, with diff --git a/doc/src/pair_sph_taitwater_morris.rst b/doc/src/pair_sph_taitwater_morris.rst index 5982821a76..c4dcb87758 100644 --- a/doc/src/pair_sph_taitwater_morris.rst +++ b/doc/src/pair_sph_taitwater_morris.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style sph/taitwater/morris +.. index:: pair_style sph/taitwater/morris -pair\_style sph/taitwater/morris command -======================================== +pair_style sph/taitwater/morris command +======================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/taitwater/morris @@ -15,10 +15,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sph/taitwater/morris - pair_coeff \* \* 1000.0 1430.0 1.0 2.4 + pair_coeff * * 1000.0 1430.0 1.0 2.4 Description """"""""""" @@ -28,7 +28,7 @@ particles according to Tait's equation of state: .. math:: - p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] + p = B \biggl[\left(\frac{\rho}{\rho_0}\right)^{\gamma} - 1\biggr] where :math:`\gamma = 7` and :math:`B = c_0^2 \rho_0 / \gamma`, with diff --git a/doc/src/pair_spin_dipole.rst b/doc/src/pair_spin_dipole.rst index c4c5ffd3b7..d1d35f9b8d 100644 --- a/doc/src/pair_spin_dipole.rst +++ b/doc/src/pair_spin_dipole.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style spin/dipole/cut +.. index:: pair_style spin/dipole/cut -pair\_style spin/dipole/cut command +pair_style spin/dipole/cut command +================================== + +pair_style spin/dipole/long command =================================== -pair\_style spin/dipole/long command -==================================== - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/dipole/cut cutoff pair_style spin/dipole/long cutoff @@ -22,15 +22,14 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/dipole/cut 10.0 - pair_coeff \* \* 10.0 + pair_coeff * * 10.0 pair_coeff 2 3 8.0 pair_style spin/dipole/long 9.0 - pair_coeff \* \* 10.0 + pair_coeff * * 10.0 pair_coeff 2 3 6.0 Description diff --git a/doc/src/pair_spin_dmi.rst b/doc/src/pair_spin_dmi.rst index 84feccea56..6ef65dfa93 100644 --- a/doc/src/pair_spin_dmi.rst +++ b/doc/src/pair_spin_dmi.rst @@ -1,13 +1,12 @@ -.. index:: pair\_style spin/dmi +.. index:: pair_style spin/dmi -pair\_style spin/dmi command -============================ +pair_style spin/dmi command +=========================== Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/dmi cutoff @@ -17,11 +16,10 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/dmi 4.0 - pair_coeff \* \* dmi 2.6 0.001 1.0 0.0 0.0 + pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 Description diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 1393e47cdd..b2ad9a8f69 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -1,7 +1,7 @@ -.. index:: pair\_style spin/exchange +.. index:: pair_style spin/exchange -pair\_style spin/exchange command -================================= +pair_style spin/exchange command +================================ Syntax """""" diff --git a/doc/src/pair_spin_magelec.rst b/doc/src/pair_spin_magelec.rst index 142b24fbdc..526806959f 100644 --- a/doc/src/pair_spin_magelec.rst +++ b/doc/src/pair_spin_magelec.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style spin/magelec +.. index:: pair_style spin/magelec -pair\_style spin/magelec command +pair_style spin/magelec command ================================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/magelec cutoff @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style spin/magelec 4.5 pair_coeff \* \* magelec 4.5 0.00109 1.0 1.0 1.0 diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index 822bd0dddb..8762f3e4a9 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -1,12 +1,14 @@ -.. index:: pair\_style srp +.. index:: pair_style srp -pair\_style srp command -======================= +pair_style srp command +====================== Syntax """""" -pair\_style srp cutoff btype dist keyword value ... +.. code-block:: LAMMPS + + pair_style srp cutoff btype dist keyword value ... * cutoff = global cutoff for SRP interactions (distance units) * btype = bond type to apply SRP interactions to (can be wildcard, see below) @@ -25,7 +27,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes pair_coeff 1 1 dpd 60.0 4.5 1.0 diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 5fedfcbf30..96d8eb1d04 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style +.. index:: pair_style -pair\_style command -=================== +pair_style command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -18,7 +18,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut 2.5 pair_style eam/alloy @@ -354,6 +354,6 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style none diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index 2df9958ba1..39ece6ea97 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -1,37 +1,36 @@ -.. index:: pair\_style sw +.. index:: pair_style sw -pair\_style sw command -====================== +pair_style sw command +===================== -pair\_style sw/gpu command -========================== - -pair\_style sw/intel command -============================ - -pair\_style sw/kk command +pair_style sw/gpu command ========================= -pair\_style sw/omp command -========================== +pair_style sw/intel command +=========================== + +pair_style sw/kk command +======================== + +pair_style sw/omp command +========================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sw Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style sw - pair_coeff \* \* si.sw Si - pair_coeff \* \* GaN.sw Ga N Ga + pair_coeff * * si.sw Si + pair_coeff * * GaN.sw Ga N Ga Description """"""""""" @@ -74,10 +73,9 @@ Si and C. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: +.. code-block:: LAMMPS -.. parsed-literal:: - - pair_coeff \* \* SiC.sw Si Si Si C + pair_coeff * * SiC.sw Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst index 042e989209..9bfd22f8dc 100644 --- a/doc/src/pair_table.rst +++ b/doc/src/pair_table.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style table +.. index:: pair_style table -pair\_style table command -========================= +pair_style table command +======================== -pair\_style table/gpu command -============================= - -pair\_style table/kk command +pair_style table/gpu command ============================ -pair\_style table/omp command -============================= +pair_style table/kk command +=========================== + +pair_style table/omp command +============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style table style N keyword ... @@ -29,14 +29,13 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style table linear 1000 pair_style table linear 1000 pppm pair_style table bitmap 12 - pair_coeff \* 3 morse.table ENTRY1 - pair_coeff \* 3 morse.table ENTRY1 7.0 + pair_coeff * 3 morse.table ENTRY1 + pair_coeff * 3 morse.table ENTRY1 7.0 Description """"""""""" @@ -276,7 +275,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_table_rx.rst b/doc/src/pair_table_rx.rst index 38e431ff5c..c98e3372e0 100644 --- a/doc/src/pair_table_rx.rst +++ b/doc/src/pair_table_rx.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style table/rx +.. index:: pair_style table/rx -pair\_style table/rx command -============================ +pair_style table/rx command +=========================== -pair\_style table/rx/kk command -=============================== +pair_style table/rx/kk command +============================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style table style N ... @@ -21,15 +21,14 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style table/rx linear 1000 pair_style table/rx linear 1000 fractional pair_style table/rx linear 1000 molecular - pair_coeff \* \* rxn.table ENTRY1 h2o h2o 10.0 - pair_coeff \* \* rxn.table ENTRY1 1fluid 1fluid 10.0 - pair_coeff \* 3 rxn.table ENTRY1 h2o no2 10.0 + pair_coeff * * rxn.table ENTRY1 h2o h2o 10.0 + pair_coeff * * rxn.table ENTRY1 1fluid 1fluid 10.0 + pair_coeff * 3 rxn.table ENTRY1 h2o no2 10.0 Description """"""""""" diff --git a/doc/src/pair_tersoff.rst b/doc/src/pair_tersoff.rst index f2e44d0362..655a4bb47a 100644 --- a/doc/src/pair_tersoff.rst +++ b/doc/src/pair_tersoff.rst @@ -1,31 +1,30 @@ -.. index:: pair\_style tersoff +.. index:: pair_style tersoff -pair\_style tersoff command -=========================== +pair_style tersoff command +========================== -pair\_style tersoff/table command -================================= +pair_style tersoff/table command +================================ -pair\_style tersoff/gpu command -=============================== - -pair\_style tersoff/intel command -================================= - -pair\_style tersoff/kk command +pair_style tersoff/gpu command ============================== -pair\_style tersoff/omp command -=============================== +pair_style tersoff/intel command +================================ -pair\_style tersoff/table/omp command -===================================== +pair_style tersoff/kk command +============================= + +pair_style tersoff/omp command +============================== + +pair_style tersoff/table/omp command +==================================== Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style @@ -35,14 +34,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tersoff - pair_coeff \* \* Si.tersoff Si - pair_coeff \* \* SiC.tersoff Si C Si + pair_coeff * * Si.tersoff Si + pair_coeff * * SiC.tersoff Si C Si pair_style tersoff/table - pair_coeff \* \* SiCGe.tersoff Si(D) + pair_coeff * * SiCGe.tersoff Si(D) Description """"""""""" @@ -97,9 +96,9 @@ and C. If your LAMMPS simulation has 4 atoms types and you want the pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* SiC.tersoff Si Si Si C + pair_coeff * * SiC.tersoff Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_tersoff_mod.rst b/doc/src/pair_tersoff_mod.rst index 94cc9300ed..bcbeb6f138 100644 --- a/doc/src/pair_tersoff_mod.rst +++ b/doc/src/pair_tersoff_mod.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style tersoff/mod +.. index:: pair_style tersoff/mod -pair\_style tersoff/mod command -=============================== +pair_style tersoff/mod command +============================== -pair\_style tersoff/mod/c command -================================= +pair_style tersoff/mod/c command +================================ -pair\_style tersoff/mod/gpu command -=================================== - -pair\_style tersoff/mod/kk command +pair_style tersoff/mod/gpu command ================================== -pair\_style tersoff/mod/omp command -=================================== +pair_style tersoff/mod/kk command +================================= -pair\_style tersoff/mod/c/omp command -===================================== +pair_style tersoff/mod/omp command +================================== + +pair_style tersoff/mod/c/omp command +==================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tersoff/mod @@ -31,14 +31,13 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tersoff/mod - pair_coeff \* \* Si.tersoff.mod Si Si + pair_coeff * * Si.tersoff.mod Si Si pair_style tersoff/mod/c - pair_coeff \* \* Si.tersoff.modc Si Si + pair_coeff * * Si.tersoff.modc Si Si Description """"""""""" @@ -51,22 +50,22 @@ E of a system of atoms as .. math:: - E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = A \exp (-\lambda_1 r) \\ - f_A(r) & = -B \exp (-\lambda_2 r) \\ - b_{ij} & = \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ - g(\theta) & = c_1 + g_o(\theta) g_a(\theta) \\ - g_o(\theta) & = \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ - g_a(\theta) & = 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ + g(\theta) & = c_1 + g_o(\theta) g_a(\theta) \\ + g_o(\theta) & = \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ + g_a(\theta) & = 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ where :math:`f_R` is a two-body term and :math:`f_A` includes three-body interactions. @@ -77,7 +76,7 @@ formulation of the V\_ij term, where it contains an additional c0 term. .. math:: - V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right] + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right] The modified cutoff function :math:`f_C` proposed by :ref:`(Murty) ` and @@ -105,9 +104,9 @@ If your LAMMPS simulation has 3 Si atoms types, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* Si.tersoff_mod Si Si Si + pair_coeff * * Si.tersoff_mod Si Si Si The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The three Si arguments map LAMMPS atom types 1,2,3 to the Si element diff --git a/doc/src/pair_tersoff_zbl.rst b/doc/src/pair_tersoff_zbl.rst index e60de64f28..19cbafa192 100644 --- a/doc/src/pair_tersoff_zbl.rst +++ b/doc/src/pair_tersoff_zbl.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style tersoff/zbl +.. index:: pair_style tersoff/zbl -pair\_style tersoff/zbl command -=============================== +pair_style tersoff/zbl command +============================== -pair\_style tersoff/zbl/gpu command -=================================== - -pair\_style tersoff/zbl/kk command +pair_style tersoff/zbl/gpu command ================================== -pair\_style tersoff/zbl/omp command -=================================== +pair_style tersoff/zbl/kk command +================================= + +pair_style tersoff/zbl/omp command +================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tersoff/zbl @@ -24,10 +24,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tersoff/zbl - pair_coeff \* \* SiC.tersoff.zbl Si C Si + pair_coeff * * SiC.tersoff.zbl Si C Si Description """"""""""" @@ -106,9 +106,9 @@ want the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* SiC.tersoff Si Si Si C + pair_coeff * * SiC.tersoff Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_thole.rst b/doc/src/pair_thole.rst index dbf282ecab..68dc270500 100644 --- a/doc/src/pair_thole.rst +++ b/doc/src/pair_thole.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style thole +.. index:: pair_style thole -pair\_style thole command -========================= +pair_style thole command +======================== -pair\_style lj/cut/thole/long command -===================================== +pair_style lj/cut/thole/long command +==================================== -pair\_style lj/cut/thole/long/omp command -========================================= +pair_style lj/cut/thole/long/omp command +======================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -35,12 +35,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay ... thole 2.6 12.0 pair_coeff 1 1 thole 1.0 pair_coeff 1 2 thole 1.0 2.6 10.0 - pair_coeff \* 2 thole 1.0 2.6 + pair_coeff * 2 thole 1.0 2.6 pair_style lj/cut/thole/long 2.6 12.0 diff --git a/doc/src/pair_tri_lj.rst b/doc/src/pair_tri_lj.rst index c5fbd90e1d..9d021f79a4 100644 --- a/doc/src/pair_tri_lj.rst +++ b/doc/src/pair_tri_lj.rst @@ -1,13 +1,12 @@ -.. index:: pair\_style tri/lj +.. index:: pair_style tri/lj -pair\_style tri/lj command -========================== +pair_style tri/lj command +========================= Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tri/lj cutoff @@ -16,11 +15,10 @@ cutoff = global cutoff for interactions (distance units) Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style tri/lj 3.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.5 2.5 Description diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst index c8a7e42743..bf567bb821 100644 --- a/doc/src/pair_ufm.rst +++ b/doc/src/pair_ufm.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style ufm +.. index:: pair_style ufm -pair\_style ufm command -======================= +pair_style ufm command +====================== -pair\_style ufm/gpu command -=========================== +pair_style ufm/gpu command +========================== -pair\_style ufm/omp command -=========================== +pair_style ufm/omp command +========================== -pair\_style ufm/opt command -=========================== +pair_style ufm/opt command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style ufm cutoff @@ -25,17 +25,16 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS pair_style ufm 4.0 pair_coeff 1 1 100.0 1.0 2.5 - pair_coeff \* \* 100.0 1.0 + pair_coeff * * 100.0 1.0 pair_style ufm 4.0 - pair_coeff \* \* 10.0 1.0 + pair_coeff * * 10.0 1.0 variable prefactor equal ramp(10,100) - fix 1 all adapt 1 pair ufm epsilon \* \* v_prefactor + fix 1 all adapt 1 pair ufm epsilon * * v_prefactor Description """"""""""" @@ -45,7 +44,7 @@ Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM) .. math:: E & = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad r < r_c \\ - \varepsilon & = p\,k_B\,T + \varepsilon & = p\,k_B\,T where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and @@ -75,10 +74,10 @@ all pairwise interactions from 10.0 at the beginning to 100.0 at the end of a run: -.. parsed-literal:: +.. code-block:: LAMMPS variable prefactor equal ramp(10,100) - fix 1 all adapt 1 pair ufm epsilon \* \* v_prefactor + fix 1 all adapt 1 pair ufm epsilon * * v_prefactor .. note:: @@ -144,7 +143,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_vashishta.rst b/doc/src/pair_vashishta.rst index 2dde0482be..f3e9ce1db0 100644 --- a/doc/src/pair_vashishta.rst +++ b/doc/src/pair_vashishta.rst @@ -1,28 +1,28 @@ -.. index:: pair\_style vashishta +.. index:: pair_style vashishta -pair\_style vashishta command -============================= +pair_style vashishta command +============================ -pair\_style vashishta/gpu command -================================= - -pair\_style vashishta/omp command -================================= - -pair\_style vashishta/kk command +pair_style vashishta/gpu command ================================ -pair\_style vashishta/table command -=================================== +pair_style vashishta/omp command +================================ -pair\_style vashishta/table/omp command -======================================= +pair_style vashishta/kk command +=============================== + +pair_style vashishta/table command +================================== + +pair_style vashishta/table/omp command +====================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style args @@ -41,13 +41,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style vashishta - pair_coeff \* \* SiC.vashishta Si C + pair_coeff * * SiC.vashishta Si C pair_style vashishta/table 100000 0.2 - pair_coeff \* \* SiC.vashishta Si C + pair_coeff * * SiC.vashishta Si C Description """"""""""" @@ -65,10 +65,10 @@ The potential for the energy U of a system of atoms is .. math:: - U & = \sum_i^N \sum_{j > i}^N U_{ij}^{(2)} (r_{ij}) + \sum_i^N \sum_{j \neq i}^N \sum_{k > j, k \neq i}^N U_{ijk}^{(3)} (r_{ij}, r_{ik}, \theta_{ijk}) \\ - U_{ij}^{(2)} (r) & = \frac{H_{ij}}{r^{\eta_{ij}}} + \frac{Z_i Z_j}{r}\exp(-r/\lambda_{1,ij}) - \frac{D_{ij}}{r^4}\exp(-r/\lambda_{4,ij}) - \frac{W_{ij}}{r^6}, r < r_{c,{ij}} \\ - U_{ijk}^{(3)}(r_{ij},r_{ik},\theta_{ijk}) & = B_{ijk} \frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ - & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} + U & = \sum_i^N \sum_{j > i}^N U_{ij}^{(2)} (r_{ij}) + \sum_i^N \sum_{j \neq i}^N \sum_{k > j, k \neq i}^N U_{ijk}^{(3)} (r_{ij}, r_{ik}, \theta_{ijk}) \\ + U_{ij}^{(2)} (r) & = \frac{H_{ij}}{r^{\eta_{ij}}} + \frac{Z_i Z_j}{r}\exp(-r/\lambda_{1,ij}) - \frac{D_{ij}}{r^4}\exp(-r/\lambda_{4,ij}) - \frac{W_{ij}}{r^6}, r < r_{c,{ij}} \\ + U_{ijk}^{(3)}(r_{ij},r_{ik},\theta_{ijk}) & = B_{ijk} \frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ + & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} where we follow the notation used in :ref:`Branicio2009 `. @@ -109,9 +109,9 @@ the 1st 3 to be Si, and the 4th to be C, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* SiC.vashishta Si Si Si C + pair_coeff * * SiC.vashishta Si Si Si C The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si diff --git a/doc/src/pair_write.rst b/doc/src/pair_write.rst index 7a67bcc5bd..69639e3f99 100644 --- a/doc/src/pair_write.rst +++ b/doc/src/pair_write.rst @@ -1,13 +1,13 @@ -.. index:: pair\_write +.. index:: pair_write -pair\_write command -=================== +pair_write command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_write itype jtype N style inner outer file keyword Qi Qj @@ -23,7 +23,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_write 1 3 500 r 1.0 10.0 table.txt LJ pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5 diff --git a/doc/src/pair_yukawa.rst b/doc/src/pair_yukawa.rst index b7cb6818d2..15b9f0fc0b 100644 --- a/doc/src/pair_yukawa.rst +++ b/doc/src/pair_yukawa.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style yukawa +.. index:: pair_style yukawa -pair\_style yukawa command -========================== +pair_style yukawa command +========================= -pair\_style yukawa/gpu command -============================== - -pair\_style yukawa/omp command -============================== - -pair\_style yukawa/kk command +pair_style yukawa/gpu command ============================= +pair_style yukawa/omp command +============================= + +pair_style yukawa/kk command +============================ + Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style yukawa kappa cutoff @@ -27,11 +27,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style yukawa 2.0 2.5 pair_coeff 1 1 100.0 2.3 - pair_coeff \* \* 100.0 + pair_coeff * * 100.0 Description """"""""""" diff --git a/doc/src/pair_yukawa_colloid.rst b/doc/src/pair_yukawa_colloid.rst index 2c337bdb94..c8659cb157 100644 --- a/doc/src/pair_yukawa_colloid.rst +++ b/doc/src/pair_yukawa_colloid.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style yukawa/colloid +.. index:: pair_style yukawa/colloid -pair\_style yukawa/colloid command -================================== +pair_style yukawa/colloid command +================================= -pair\_style yukawa/colloid/gpu command -====================================== +pair_style yukawa/colloid/gpu command +===================================== -pair\_style yukawa/colloid/omp command -====================================== +pair_style yukawa/colloid/omp command +===================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style yukawa/colloid kappa cutoff @@ -24,11 +24,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style yukawa/colloid 2.0 2.5 pair_coeff 1 1 100.0 2.3 - pair_coeff \* \* 100.0 + pair_coeff * * 100.0 Description """"""""""" diff --git a/doc/src/pair_zbl.rst b/doc/src/pair_zbl.rst index bffcf9fbda..f2f310dae9 100644 --- a/doc/src/pair_zbl.rst +++ b/doc/src/pair_zbl.rst @@ -1,22 +1,22 @@ -.. index:: pair\_style zbl +.. index:: pair_style zbl -pair\_style zbl command -======================= +pair_style zbl command +====================== -pair\_style zbl/gpu command -=========================== - -pair\_style zbl/kk command +pair_style zbl/gpu command ========================== -pair\_style zbl/omp command -=========================== +pair_style zbl/kk command +========================= + +pair_style zbl/omp command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style zbl inner outer @@ -27,10 +27,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style zbl 3.0 4.0 - pair_coeff \* \* 73.0 73.0 + pair_coeff * * 73.0 73.0 pair_coeff 1 1 14.0 14.0 Description @@ -45,9 +45,9 @@ energy due to a pair of atoms at a distance r\_ij is given by: .. math:: - E^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\ - a & = \frac{0.46850}{Z_{i}^{0.23} + Z_{j}^{0.23}}\\ - \phi(x) & = 0.18175e^{-3.19980x} + 0.50986e^{-0.94229x} + 0.28022e^{-0.40290x} + 0.02817e^{-0.20162x}\\ + E^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\ + a & = \frac{0.46850}{Z_{i}^{0.23} + Z_{j}^{0.23}}\\ + \phi(x) & = 0.18175e^{-3.19980x} + 0.50986e^{-0.94229x} + 0.28022e^{-0.40290x} + 0.02817e^{-0.20162x}\\ where *e* is the electron charge, :math:`\epsilon_0` is the electrical permittivity of vacuum, and :math:`Z_i` and :math:`Z_j` are the nuclear diff --git a/doc/src/pair_zero.rst b/doc/src/pair_zero.rst index d03cd03f76..0a9db6472a 100644 --- a/doc/src/pair_zero.rst +++ b/doc/src/pair_zero.rst @@ -1,15 +1,15 @@ -.. index:: pair\_style zero +.. index:: pair_style zero -pair\_style zero command -======================== +pair_style zero command +======================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - pair_style zero cutoff *nocoeff* + pair_style zero cutoff [nocoeff] * zero = style name of this pair style * cutoff = global cutoff (distance units) @@ -19,12 +19,12 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style zero 10.0 pair_style zero 5.0 nocoeff - pair_coeff \* \* - pair_coeff 1 2\*4 3.0 + pair_coeff * * + pair_coeff 1 2*4 3.0 Description """"""""""" @@ -84,7 +84,7 @@ and *outer* keywords of the :doc:`run_style respa ` command. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index ce466108cf..ea36675bc6 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -1,13 +1,13 @@ -.. index:: read\_data +.. index:: read_data -read\_data command -================== +read_data command +================= Syntax """""" - -.. parsed-literal:: + +.. code-block:: LAMMPS read_data file keyword args ... @@ -54,7 +54,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS read_data data.lj read_data ../run7/data.polymer.gz @@ -1401,7 +1401,7 @@ appear. These are listed in the same order they appear as listed above. Thus if -.. parsed-literal:: +.. code-block:: LAMMPS atom_style hybrid electron sphere diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index acf08866a9..5de1e8f25d 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -1,13 +1,13 @@ -.. index:: read\_dump +.. index:: read_dump -read\_dump command -================== +read_dump command +================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS read_dump file Nstep field1 field2 ... keyword values ... @@ -56,7 +56,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS read_dump dump.file 5000 x y z read_dump dump.xyz 5 x y z box no format xyz diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index 06f4ddb2e3..e4c7a7b7cf 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -1,13 +1,13 @@ -.. index:: read\_restart +.. index:: read_restart -read\_restart command -===================== +read_restart command +==================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS read_restart file flag @@ -18,13 +18,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS read_restart save.10000 read_restart save.10000 remap - read_restart restart.\* - read_restart restart.\*.mpiio - read_restart poly.\*.% remap + read_restart restart.* + read_restart restart.*.mpiio + read_restart poly.*.% remap Description """"""""""" @@ -125,7 +125,7 @@ MPI-IO requires two steps. First, build LAMMPS with its MPIIO package installed, e.g. -.. parsed-literal:: +.. code-block:: bash make yes-mpiio # installs the MPIIO package make mpi # build LAMMPS for your platform diff --git a/doc/src/reset_ids.rst b/doc/src/reset_ids.rst index 3bcc0a5b61..29b8c1ca70 100644 --- a/doc/src/reset_ids.rst +++ b/doc/src/reset_ids.rst @@ -1,13 +1,13 @@ -.. index:: reset\_ids +.. index:: reset_ids -reset\_ids command -================== +reset_ids command +================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS reset_ids @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS reset_ids @@ -54,7 +54,7 @@ as the :doc:`create_atoms ` command explains. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/reset_timestep.rst b/doc/src/reset_timestep.rst index e287605fbb..5dcaf9daf4 100644 --- a/doc/src/reset_timestep.rst +++ b/doc/src/reset_timestep.rst @@ -1,13 +1,13 @@ -.. index:: reset\_timestep +.. index:: reset_timestep -reset\_timestep command -======================= +reset_timestep command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS reset_timestep N @@ -17,7 +17,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS reset_timestep 0 reset_timestep 4000000 @@ -37,7 +37,7 @@ was written. Restrictions """""""""""" - none +none This command cannot be used when any fixes are defined that keep track of elapsed time to perform certain kinds of time-dependent operations. diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index 663e61b308..7008f6f6bf 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -1,13 +1,13 @@ -.. index:: run\_style +.. index:: run_style -run\_style command -================== +run_style command +================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS run_style style args @@ -57,8 +57,7 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS run_style verlet run_style respa 4 2 2 2 bond 1 dihedral 2 pair 3 kspace 4 @@ -112,16 +111,16 @@ match the integer multiple constraint. See the to control this, e.g. -.. parsed-literal:: +.. code-block:: LAMMPS - procssors \* \* \* part 1 2 multiple + processors * * * part 1 2 multiple You can also use the :doc:`partition ` command to explicitly specify the processor layout on each partition. E.g. for 2 partitions of 60 and 15 processors each: -.. parsed-literal:: +.. code-block:: LAMMPS partition yes 1 processors 3 4 5 partition yes 2 processors 3 1 5 @@ -235,7 +234,7 @@ settings for use of the *respa* style without SHAKE in biomolecular simulations: -.. parsed-literal:: +.. code-block:: LAMMPS timestep 4.0 run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4 @@ -257,7 +256,7 @@ settings can be used for biomolecular simulations with SHAKE and rRESPA: -.. parsed-literal:: +.. code-block:: LAMMPS fix 2 all shake 0.000001 500 0 m 1.0 a 1 timestep 4.0 @@ -273,7 +272,7 @@ slow modes in the simulation. For example, a system of slowly-moving charged polymer chains could be setup as follows: -.. parsed-literal:: +.. code-block:: LAMMPS timestep 4.0 run_style respa 2 8 @@ -292,7 +291,7 @@ In real units, for a pure LJ fluid at liquid density, with a sigma of seem to work well: -.. parsed-literal:: +.. code-block:: LAMMPS timestep 36.0 run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 @@ -342,7 +341,7 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS run_style verlet diff --git a/doc/src/special_bonds.rst b/doc/src/special_bonds.rst index 1306535f0b..8c9a082c28 100644 --- a/doc/src/special_bonds.rst +++ b/doc/src/special_bonds.rst @@ -1,13 +1,13 @@ -.. index:: special\_bonds +.. index:: special_bonds -special\_bonds command -====================== +special_bonds command +===================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds keyword values ... @@ -34,7 +34,7 @@ Syntax Examples: -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds amber special_bonds charmm @@ -216,7 +216,7 @@ default, then the 2,5 interaction will also be weighted by 0.5. time incrementally. E.g. these two commands: -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds lj 0.0 1.0 1.0 special_bonds coul 0.0 0.0 1.0 @@ -224,7 +224,7 @@ default, then the 2,5 interaction will also be weighted by 0.5. are not the same as -.. parsed-literal:: +.. code-block:: LAMMPS special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0 @@ -250,7 +250,7 @@ their default values before modifying them, each time the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst index a1ae2516d8..1fa84a40f4 100644 --- a/doc/src/thermo_modify.rst +++ b/doc/src/thermo_modify.rst @@ -1,13 +1,13 @@ -.. index:: thermo\_modify +.. index:: thermo_modify -thermo\_modify command -====================== +thermo_modify command +===================== Syntax """""" - -.. parsed-literal:: + +.. code-block:: LAMMPS thermo_modify keyword value ... @@ -33,7 +33,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS thermo_modify lost ignore flush yes thermo_modify temp myTemp format 3 %15.8g @@ -175,7 +175,7 @@ user to override the default. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst index 4b2b875e56..bb549cadf1 100644 --- a/doc/src/thermo_style.rst +++ b/doc/src/thermo_style.rst @@ -1,13 +1,12 @@ -.. index:: thermo\_style +.. index:: thermo_style -thermo\_style command -===================== +thermo_style command +==================== Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS thermo_style style args @@ -89,13 +88,12 @@ Syntax Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS thermo_style multi thermo_style custom step temp pe etotal press vol thermo_style custom step temp etotal c_myTemp v_abc - thermo_style custom step temp etotal c_myTemp[\*] v_abc + thermo_style custom step temp etotal c_myTemp[*] v_abc Description """"""""""" @@ -155,7 +153,7 @@ default this is done by using a *temperature* compute which is created when LAMMPS starts up, as if this command had been issued: -.. parsed-literal:: +.. code-block:: LAMMPS compute thermo_temp all temp @@ -174,7 +172,7 @@ using a *pressure* compute which is created when LAMMPS starts up, as if this command had been issued: -.. parsed-literal:: +.. code-block:: LAMMPS compute thermo_press all pressure thermo_temp @@ -193,7 +191,7 @@ be computed: "pe", "etotal", "ebond", etc. This is done by using a command had been issued: -.. parsed-literal:: +.. code-block:: LAMMPS compute thermo_pe all pe @@ -286,7 +284,7 @@ if the timer is expired, it is negative. This allows for example to exit loops cleanly, if the timeout is expired with: -.. parsed-literal:: +.. code-block:: LAMMPS if "$(timeremain) < 0.0" then "quit 0" @@ -337,10 +335,10 @@ are equivalent, since the :doc:`compute temp ` command creates a global vector with 6 values. -.. parsed-literal:: +.. code-block:: LAMMPS compute myTemp all temp - thermo_style custom step temp etotal c_myTemp[\*] + thermo_style custom step temp etotal c_myTemp[*] thermo_style custom step temp etotal & c_myTemp[1] c_myTemp[2] c_myTemp[3] & c_myTemp[4] c_myTemp[5] c_myTemp[6] @@ -441,6 +439,6 @@ Default """"""" -.. parsed-literal:: +.. code-block:: LAMMPS thermo_style one diff --git a/doc/src/third_order.rst b/doc/src/third_order.rst index 464ce82cf2..3356bd007f 100644 --- a/doc/src/third_order.rst +++ b/doc/src/third_order.rst @@ -1,13 +1,13 @@ -.. index:: third\_order +.. index:: third_order -third\_order command -==================== +third_order command +=================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS third_order group-ID style delta args keyword value ... @@ -28,7 +28,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS third_order 1 regular 0.000001 third_order 1 eskm 0.000001 diff --git a/doc/src/write_coeff.rst b/doc/src/write_coeff.rst index d7c82cbeb6..67e0c1e48b 100644 --- a/doc/src/write_coeff.rst +++ b/doc/src/write_coeff.rst @@ -1,23 +1,23 @@ -.. index:: write\_coeff +.. index:: write_coeff -write\_coeff command -==================== +write_coeff command +=================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS write_coeff file - file = name of data file to write out +* file = name of data file to write out Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS write_coeff polymer.coeff diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst index 3d7b7cf607..31f4bb64ac 100644 --- a/doc/src/write_data.rst +++ b/doc/src/write_data.rst @@ -1,13 +1,13 @@ -.. index:: write\_data +.. index:: write_data -write\_data command +write_data command =================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS write_data file keyword value ... @@ -29,10 +29,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS write_data data.polymer - write_data data.\* + write_data data.* Description """"""""""" diff --git a/doc/src/write_dump.rst b/doc/src/write_dump.rst index ae0975cf11..54a55db6c6 100644 --- a/doc/src/write_dump.rst +++ b/doc/src/write_dump.rst @@ -1,13 +1,13 @@ -.. index:: write\_dump +.. index:: write_dump -write\_dump command -=================== +write_dump command +================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS write_dump group-ID style file dump-args modify dump_modify-args @@ -23,15 +23,15 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS write_dump all atom dump.atom write_dump subgroup atom dump.run.bin - write_dump all custom dump.myforce.\* id type x y vx fx + write_dump all custom dump.myforce.* id type x y vx fx write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id write_dump all xyz system.xyz modify sort id element O H - write_dump all image snap\*.jpg type type size 960 960 modify backcolor white - write_dump all image snap\*.jpg element element & + write_dump all image snap*.jpg type type size 960 960 modify backcolor white + write_dump all image snap*.jpg element element & bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 & modify backcolor white element C C O H N C C C O H H S O H diff --git a/doc/src/write_restart.rst b/doc/src/write_restart.rst index 503b585cc3..cade19c0dc 100644 --- a/doc/src/write_restart.rst +++ b/doc/src/write_restart.rst @@ -1,13 +1,13 @@ -.. index:: write\_restart +.. index:: write_restart -write\_restart command -====================== +write_restart command +===================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS write_restart file keyword value ... @@ -28,11 +28,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS write_restart restart.equil write_restart restart.equil.mpiio - write_restart poly.%.\* nfile 10 + write_restart poly.%.* nfile 10 Description """"""""""" @@ -63,7 +63,7 @@ versions 2.0 and above. Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO package installed, e.g. -.. parsed-literal:: +.. code-block:: bash make yes-mpiio # installs the MPIIO package make mpi # build LAMMPS for your platform From 06ede499c17ea065cf488f6221eb6049f2f0c644 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Feb 2020 11:36:00 -0500 Subject: [PATCH 155/187] use only the LAMMPS logo in the navigation bar --- doc/utils/sphinx-config/conf.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 235eed70de..a9f9cb952a 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -128,7 +128,9 @@ html_theme = 'lammps_theme' # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. -#html_theme_options = {} +html_theme_options = { + 'logo_only' : True +} # Add any paths that contain custom themes here, relative to this directory. html_theme_path = ['_themes'] From 3c277409c2377e40eece1eb8803c202c18c0e562 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Feb 2020 12:45:14 -0500 Subject: [PATCH 156/187] switch parsed-literal to code-block in Howto files where applicable --- doc/Makefile | 1 - doc/src/Howto_2d.rst | 2 +- doc/src/Howto_bash.rst | 36 +++++++++--------- doc/src/Howto_chunk.rst | 12 +++--- doc/src/Howto_client_server.rst | 4 +- doc/src/Howto_coreshell.rst | 14 +++---- doc/src/Howto_drude2.rst | 50 ++++++++++++------------- doc/src/Howto_library.rst | 66 ++++++++++++++++----------------- doc/src/Howto_multiple.rst | 8 ++-- doc/src/Howto_replica.rst | 2 +- doc/src/Howto_restart.rst | 8 ++-- doc/src/Howto_spherical.rst | 2 +- doc/src/Howto_viscosity.rst | 18 ++++----- 13 files changed, 111 insertions(+), 112 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index 61fc2a0bc7..53907f8465 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -71,7 +71,6 @@ html: $(ANCHORCHECK) $(MATHJAX) echo "############################################" ;\ deactivate ;\ ) - -rm html/searchindex.js @rm -rf html/_sources @rm -rf html/PDF @rm -rf html/USER diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst index 302ac78074..59060fbe1e 100644 --- a/doc/src/Howto_2d.rst +++ b/doc/src/Howto_2d.rst @@ -12,7 +12,7 @@ create\_atoms command will tile the 3d simulation box with a single z plane of atoms - e.g. -.. parsed-literal:: +.. code-block:: LAMMPS :doc:`create box ` 1 -10 10 -10 10 -0.25 0.25 diff --git a/doc/src/Howto_bash.rst b/doc/src/Howto_bash.rst index a77289317e..f8a5130b33 100644 --- a/doc/src/Howto_bash.rst +++ b/doc/src/Howto_bash.rst @@ -98,7 +98,7 @@ Installing prerequisite packages First upgrade all existing packages using -.. parsed-literal:: +.. code-block:: bash sudo apt update sudo apt upgrade -y @@ -107,7 +107,7 @@ Next install the following packages, which include compilers and libraries needed for various LAMMPS features: -.. parsed-literal:: +.. code-block:: bash sudo apt install -y build-essential ccache gfortran openmpi-bin libopenmpi-dev libfftw3-dev libjpeg-dev libpng12-dev python-dev python-virtualenv libblas-dev liblapack-dev libhdf5-serial-dev hdf5-tools @@ -127,7 +127,7 @@ Option 1: Downloading LAMMPS tarball using wget """"""""""""""""""""""""""""""""""""""""""""""" -.. parsed-literal:: +.. code-block:: bash wget http://lammps.sandia.gov/tars/lammps-stable.tar.gz tar xvzf lammps-stable.tar.gz @@ -137,7 +137,7 @@ Option 2: Obtaining LAMMPS code from GitHub """"""""""""""""""""""""""""""""""""""""""" -.. parsed-literal:: +.. code-block:: bash git clone https://github.com/lammps/lammps.git cd lammps @@ -151,7 +151,7 @@ Compiling serial version """""""""""""""""""""""" -.. parsed-literal:: +.. code-block:: bash cd src/ make -j 4 serial @@ -162,7 +162,7 @@ Compiling MPI version """"""""""""""""""""" -.. parsed-literal:: +.. code-block:: bash cd src/ make -j 4 mpi @@ -176,14 +176,14 @@ This will create an executable called lmp\_mpi in the src/ directory Finally, please note the absolute path of your src folder. You can get this using -.. parsed-literal:: +.. code-block:: bash pwd or -.. parsed-literal:: +.. code-block:: bash echo $PWD @@ -191,7 +191,7 @@ To run any examples you need the location of the executable. For now, let us save this location in a temporary variable -.. parsed-literal:: +.. code-block:: bash LAMMPS_DIR=$PWD @@ -206,7 +206,7 @@ Once compiled you can execute some of the LAMMPS examples. Switch into the examples/melt folder -.. parsed-literal:: +.. code-block:: bash cd ../examples/melt @@ -215,14 +215,14 @@ version is $LAMMPS\_DIR/lmp\_mpi. You can run the melt example with either version as follows: -.. parsed-literal:: +.. code-block:: bash $LAMMPS_DIR/lmp_serial -in in.melt or -.. parsed-literal:: +.. code-block:: bash mpirun -np 4 $LAMMPS_DIR/lmp_mpi -in in.melt @@ -236,21 +236,21 @@ You can avoid having to type the full path of your LAMMPS binary by adding its parent folder to the PATH environment variable as follows: -.. parsed-literal:: +.. code-block:: bash export PATH=$LAMMPS_DIR:$PATH Input scripts can then be run like this: -.. parsed-literal:: +.. code-block:: bash lmp_serial -in in.melt or -.. parsed-literal:: +.. code-block:: bash mpirun -np 4 lmp_mpi -in in.melt @@ -259,7 +259,7 @@ To persist this setting edit the $HOME/.bashrc file using your favorite editor and add this line -.. parsed-literal:: +.. code-block:: bash export PATH=/full/path/to/your/lammps/src:$PATH @@ -268,14 +268,14 @@ and add this line For an executable lmp\_serial with a full path -.. parsed-literal:: +.. code-block:: bash /home/richard/lammps/src/lmp_serial the PATH variable should be -.. parsed-literal:: +.. code-block:: bash export PATH=/home/richard/lammps/src:$PATH diff --git a/doc/src/Howto_chunk.rst b/doc/src/Howto_chunk.rst index 379225b13c..cedc05d9f4 100644 --- a/doc/src/Howto_chunk.rst +++ b/doc/src/Howto_chunk.rst @@ -151,7 +151,7 @@ properties: (1) Average velocity in each of 1000 2d spatial bins: -.. parsed-literal:: +.. code-block:: LAMMPS compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out @@ -160,7 +160,7 @@ properties: velocity: -.. parsed-literal:: +.. code-block:: LAMMPS compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced compute vbias all temp/profile 1 0 0 y 10 @@ -169,16 +169,16 @@ velocity: (3) Center of mass of each molecule: -.. parsed-literal:: +.. code-block:: LAMMPS compute cc1 all chunk/atom molecule compute myChunk all com/chunk cc1 - fix 1 all ave/time 100 1 100 c_myChunk[\*] file tmp.out mode vector + fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector (4) Total force on each molecule and ave/max across all molecules: -.. parsed-literal:: +.. code-block:: LAMMPS compute cc1 all chunk/atom molecule fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out @@ -190,7 +190,7 @@ velocity: (5) Histogram of cluster sizes: -.. parsed-literal:: +.. code-block:: LAMMPS compute cluster all cluster/atom 1.0 compute cc1 all chunk/atom c_cluster compress yes diff --git a/doc/src/Howto_client_server.rst b/doc/src/Howto_client_server.rst index b6bcaa686c..e98a3c9a98 100644 --- a/doc/src/Howto_client_server.rst +++ b/doc/src/Howto_client_server.rst @@ -135,7 +135,7 @@ together to exchange MPI messages between them. For message exchange in *file*\ , *zmq*\ , or *mpi/two* modes: -.. parsed-literal:: +.. code-block:: bash % mpirun -np 1 lmp_mpi -log log.client < in.client & % mpirun -np 2 lmp_mpi -log log.server < in.server @@ -151,7 +151,7 @@ For message exchange in *mpi/one* mode: Launch both codes in a single mpirun command: -.. parsed-literal:: +.. code-block:: bash mpirun -np 2 lmp_mpi -mpicolor 0 -in in.message.client -log log.client : -np 4 lmp_mpi -mpicolor 1 -in in.message.server -log log.server diff --git a/doc/src/Howto_coreshell.rst b/doc/src/Howto_coreshell.rst index aae0dc77d6..bf600583c1 100644 --- a/doc/src/Howto_coreshell.rst +++ b/doc/src/Howto_coreshell.rst @@ -88,10 +88,10 @@ For the NaCL example problem, these pair style and bond style settings are used: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style born/coul/long/cs 20.0 20.0 - pair_coeff \* \* 0.0 1.000 0.00 0.00 0.00 + pair_coeff * * 0.0 1.000 0.00 0.00 0.00 pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl @@ -132,7 +132,7 @@ this temperature be output for the overall system. For the NaCl example, this can be done as follows: -.. parsed-literal:: +.. code-block:: LAMMPS group cores type 1 2 group shells type 3 4 @@ -151,7 +151,7 @@ second argument in :doc:`fix modify ` and :doc:`thermo_modify ` resulting in: -.. parsed-literal:: +.. code-block:: LAMMPS (...) compute CSequ all temp/cs cores shells @@ -175,7 +175,7 @@ the pairs. This can be done by using the *bias* keyword of the :doc:`velocity ` command, e.g. -.. parsed-literal:: +.. code-block:: LAMMPS velocity all create 1427 134 bias yes temp CSequ velocity all scale 1427 temp CSequ @@ -212,7 +212,7 @@ pairs as chunks. For example if core/shell pairs are the only molecules: -.. parsed-literal:: +.. code-block:: LAMMPS read_data NaCl_CS_x0.1_prop.data compute prop all property/atom molecule @@ -223,7 +223,7 @@ For example if core/shell pairs are the only molecules: For example if core/shell pairs and other molecules are present: -.. parsed-literal:: +.. code-block:: LAMMPS fix csinfo all property/atom i_CSID # property/atom command read_data NaCl_CS_x0.1_prop.data fix csinfo NULL CS-Info # atom property added in the data-file diff --git a/doc/src/Howto_drude2.rst b/doc/src/Howto_drude2.rst index 3b592ca3de..1009eb5089 100644 --- a/doc/src/Howto_drude2.rst +++ b/doc/src/Howto_drude2.rst @@ -139,7 +139,7 @@ LAMMPS to recognize that you are using Drude oscillators, you should use the fix *drude*\ . The command is -.. parsed-literal:: +.. code-block:: LAMMPS fix DRUDE all drude C C C N N D D D @@ -160,7 +160,7 @@ space is required. Otherwise LAMMPS crashes and gives the required value. -.. parsed-literal:: +.. code-block:: LAMMPS read_data data-p.lmp extra/special/per/atom 1 @@ -174,7 +174,7 @@ include Coulomb interactions, for instance *lj/cut/coul/long* with 1.e-4: -.. parsed-literal:: +.. code-block:: LAMMPS pair_style lj/cut/coul/long 10.0 kspace_style pppm 1.0e-4 @@ -185,14 +185,14 @@ interactions, their *epsilon* is 0. so the only *pair\_coeff* line that needs to be added is -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* 6\* 0.0 0.0 # All-DPs + pair_coeff * 6* 0.0 0.0 # All-DPs Now for the thermalization, the simplest choice is to use the :doc:`fix langevin/drude `. -.. parsed-literal:: +.. code-block:: LAMMPS fix LANG all langevin/drude 300. 100 12435 1. 20 13977 @@ -206,7 +206,7 @@ together with their DC. For this, ghost atoms need to know their velocities. Thus you need to add the following command: -.. parsed-literal:: +.. code-block:: LAMMPS comm_modify vel yes @@ -218,7 +218,7 @@ If the fix *shake* is used to constrain the C-H bonds, it should be invoked after the fix *langevin/drude* for more accuracy. -.. parsed-literal:: +.. code-block:: LAMMPS fix SHAKE ATOMS shake 0.0001 20 0 t 4 5 @@ -232,7 +232,7 @@ modification of forces but no position/velocity updates), the fix *nve* should be used in conjunction. -.. parsed-literal:: +.. code-block:: LAMMPS fix NVE all nve @@ -241,7 +241,7 @@ them in a *dump\_modify ... element ...* command, by adding the element type of the DPs. Here for instance -.. parsed-literal:: +.. code-block:: LAMMPS dump DUMP all custom 10 dump.lammpstrj id mol type element x y z ix iy iz dump_modify DUMP element C C O H H D D D @@ -255,7 +255,7 @@ temperatures of the DC-DP pair centers of mass and of the DPs relative to their DCs, you should use the :doc:`compute temp\_drude ` -.. parsed-literal:: +.. code-block:: LAMMPS compute TDRUDE all temp/drude @@ -264,7 +264,7 @@ using *thermo\_style custom* with respectively *c\_TDRUDE[1]* and *c\_TDRUDE[2]*. These should be close to 300.0 and 1.0 on average. -.. parsed-literal:: +.. code-block:: LAMMPS thermo_style custom step temp c_TDRUDE[1] c_TDRUDE[2] @@ -290,7 +290,7 @@ It is to be used as *hybrid/overlay* with any standard *coul* pair style. In our example, we would use -.. parsed-literal:: +.. code-block:: LAMMPS pair_style hybrid/overlay lj/cut/coul/long 10.0 thole 2.6 10.0 @@ -306,7 +306,7 @@ to complete the *pair\_coeff* section of the input file. In our example, this will look like: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 lj/cut/coul/long 0.0700 3.550 pair_coeff 1 2 lj/cut/coul/long 0.0700 3.550 @@ -318,8 +318,8 @@ example, this will look like: pair_coeff 3 3 lj/cut/coul/long 0.1700 3.070 pair_coeff 3 4 lj/cut/coul/long 0.0714 2.745 pair_coeff 4 4 lj/cut/coul/long 0.0300 2.420 - pair_coeff \* 5 lj/cut/coul/long 0.0000 0.000 - pair_coeff \* 6\* lj/cut/coul/long 0.0000 0.000 + pair_coeff * 5 lj/cut/coul/long 0.0000 0.000 + pair_coeff * 6* lj/cut/coul/long 0.0000 0.000 pair_coeff 1 1 thole 1.090 2.510 pair_coeff 1 2 thole 1.218 2.510 pair_coeff 1 3 thole 0.829 1.590 @@ -371,7 +371,7 @@ Using a Nose-Hoover barostat with the *langevin/drude* thermostat is straightforward using fix *nph* instead of *nve*\ . For example: -.. parsed-literal:: +.. code-block:: LAMMPS fix NPH all nph iso 1. 1. 500 @@ -386,7 +386,7 @@ the reverse transformation. For a NVT simulation, with the DCs and atoms at 300 K and the DPs at 1 K relative to their DC one would use -.. parsed-literal:: +.. code-block:: LAMMPS fix DIRECT all drude/transform/direct fix NVT1 ATOMS nvt temp 300. 300. 100 @@ -396,7 +396,7 @@ atoms at 300 K and the DPs at 1 K relative to their DC one would use For our phenol example, the groups would be defined as -.. parsed-literal:: +.. code-block:: LAMMPS group ATOMS type 1 2 3 4 5 # DCs and non-polarizable atoms group CORES type 1 2 3 # DCs @@ -410,7 +410,7 @@ center of mass of the whole system drifts faster and faster, the *fix momentum* can be used. For instance: -.. parsed-literal:: +.. code-block:: LAMMPS fix MOMENTUM all momentum 100 linear 1 1 1 @@ -425,7 +425,7 @@ the *fix\_modify* command for this. In the end, the block of instructions for thermostatting and barostatting will look like -.. parsed-literal:: +.. code-block:: LAMMPS compute TATOMS ATOMS temp fix DIRECT all drude/transform/direct @@ -449,7 +449,7 @@ review the different thermostats and ensemble combinations. NVT ensemble using Langevin thermostat: -.. parsed-literal:: +.. code-block:: LAMMPS comm_modify vel yes fix LANG all langevin/drude 300. 100 12435 1. 20 13977 @@ -459,7 +459,7 @@ NVT ensemble using Langevin thermostat: NVT ensemble using Nose-Hoover thermostat: -.. parsed-literal:: +.. code-block:: LAMMPS fix DIRECT all drude/transform/direct fix RIGID ATOMS rigid/nvt/small molecule temp 300. 300. 100 @@ -469,7 +469,7 @@ NVT ensemble using Nose-Hoover thermostat: NPT ensemble with Langevin thermostat: -.. parsed-literal:: +.. code-block:: LAMMPS comm_modify vel yes fix LANG all langevin/drude 300. 100 12435 1. 20 13977 @@ -479,7 +479,7 @@ NPT ensemble with Langevin thermostat: NPT ensemble using Nose-Hoover thermostat: -.. parsed-literal:: +.. code-block:: LAMMPS compute TATOM ATOMS temp fix DIRECT all drude/transform/direct diff --git a/doc/src/Howto_library.rst b/doc/src/Howto_library.rst index 3a859f697c..3e0ec01d31 100644 --- a/doc/src/Howto_library.rst +++ b/doc/src/Howto_library.rst @@ -59,17 +59,17 @@ details. wish. -.. parsed-literal:: +.. code-block:: c - void lammps_open(int, char \*\*, MPI_Comm, void \*\*) - void lammps_open_no_mpi(int, char \*\*, void \*\*) - void lammps_close(void \*) - int lammps_version(void \*) - void lammps_file(void \*, char \*) - char \*lammps_command(void \*, char \*) - void lammps_commands_list(void \*, int, char \*\*) - void lammps_commands_string(void \*, char \*) - void lammps_free(void \*) + void lammps_open(int, char **, MPI_Comm, void **) + void lammps_open_no_mpi(int, char **, void **) + void lammps_close(void *) + int lammps_version(void *) + void lammps_file(void *, char *) + char *lammps_command(void *, char *) + void lammps_commands_list(void *, int, char **) + void lammps_commands_string(void *, char *) + void lammps_free(void *) The lammps\_open() function is used to initialize LAMMPS, passing in a list of strings as if they were :doc:`command-line arguments ` when LAMMPS is run in stand-alone mode @@ -137,16 +137,16 @@ the documentation in the src/library.cpp file for details, including which quantities can be queried by name: -.. parsed-literal:: +.. code-block:: c - int lammps_extract_setting(void \*, char \*) - void \*lammps_extract_global(void \*, char \*) - void lammps_extract_box(void \*, double \*, double \*, - double \*, double \*, double \*, int \*, int \*) - void \*lammps_extract_atom(void \*, char \*) - void \*lammps_extract_compute(void \*, char \*, int, int) - void \*lammps_extract_fix(void \*, char \*, int, int, int, int) - void \*lammps_extract_variable(void \*, char \*, char \*) + int lammps_extract_setting(void *, char *) + void *lammps_extract_global(void *, char *) + void lammps_extract_box(void *, double *, double *, + double *, double *, double *, int *, int *) + void *lammps_extract_atom(void *, char *) + void *lammps_extract_compute(void *, char *, int, int) + void *lammps_extract_fix(void *, char *, int, int, int, int) + void *lammps_extract_variable(void *, char *, char *) The extract\_setting() function returns info on the size of data types (e.g. 32-bit or 64-bit atom IDs) used @@ -164,13 +164,13 @@ storage may be reallocated as LAMMPS runs, so you need to re-call the function to assure a current pointer or returned value(s). -.. parsed-literal:: +.. code-block:: c - double lammps_get_thermo(void \*, char \*) - int lammps_get_natoms(void \*) + double lammps_get_thermo(void *, char *) + int lammps_get_natoms(void *) - int lammps_set_variable(void \*, char \*, char \*) - void lammps_reset_box(void \*, double \*, double \*, double, double, double) + int lammps_set_variable(void *, char *, char *) + void lammps_reset_box(void *, double *, double *, double, double, double) The lammps\_get\_thermo() function returns the current value of a thermo keyword as a double precision value. @@ -188,13 +188,13 @@ simulation box, e.g. as part of restoring a previously extracted and saved state of a simulation. -.. parsed-literal:: +.. code-block:: c - void lammps_gather_atoms(void \*, char \*, int, int, void \*) - void lammps_gather_atoms_concat(void \*, char \*, int, int, void \*) - void lammps_gather_atoms_subset(void \*, char \*, int, int, int, int \*, void \*) - void lammps_scatter_atoms(void \*, char \*, int, int, void \*) - void lammps_scatter_atoms_subset(void \*, char \*, int, int, int, int \*, void \*) + void lammps_gather_atoms(void *, char *, int, int, void *) + void lammps_gather_atoms_concat(void *, char *, int, int, void *) + void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *) + void lammps_scatter_atoms(void *, char *, int, int, void *) + void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *) The gather functions collect peratom info of the requested type (atom coords, atom types, forces, etc) from all processors, and returns the @@ -231,10 +231,10 @@ lammps\_scatter\_atoms\_subset() function takes a subset of IDs as an argument and only scatters those values to the owning atoms. -.. parsed-literal:: +.. code-block:: c - void lammps_create_atoms(void \*, int, tagint \*, int \*, double \*, double \*, - imageint \*, int) + void lammps_create_atoms(void *, int, tagint *, int *, double *, double *, + imageint *, int) The lammps\_create\_atoms() function takes a list of N atoms as input with atom types and coords (required), an optionally atom IDs and diff --git a/doc/src/Howto_multiple.rst b/doc/src/Howto_multiple.rst index 72787e6c29..42b58c041c 100644 --- a/doc/src/Howto_multiple.rst +++ b/doc/src/Howto_multiple.rst @@ -9,7 +9,7 @@ more timesteps, then you simply use the :doc:`run ` command multiple times. For example, this script -.. parsed-literal:: +.. code-block:: LAMMPS units lj atom_style atomic @@ -28,7 +28,7 @@ the :doc:`clear ` command can be used in between them to re-initialize LAMMPS. For example, this script -.. parsed-literal:: +.. code-block:: LAMMPS units lj atom_style atomic @@ -49,7 +49,7 @@ multiple times with different settings. For example, this script, named in.polymer -.. parsed-literal:: +.. code-block:: LAMMPS variable d index run1 run2 run3 run4 run5 run6 run7 run8 shell cd $d @@ -66,7 +66,7 @@ same system at 8 different temperatures, using a temperature variable and storing the output in different log and dump files, for example -.. parsed-literal:: +.. code-block:: LAMMPS variable a loop 8 variable t index 0.8 0.85 0.9 0.95 1.0 1.05 1.1 1.15 diff --git a/doc/src/Howto_replica.rst b/doc/src/Howto_replica.rst index 92d2455dd1..f9aca02dcd 100644 --- a/doc/src/Howto_replica.rst +++ b/doc/src/Howto_replica.rst @@ -38,7 +38,7 @@ run-time by using the :doc:`-partition command-line switch ` to lau which in this context are the same as replicas. E.g. these commands: -.. parsed-literal:: +.. code-block:: bash mpirun -np 16 lmp_linux -partition 8x2 -in in.temper mpirun -np 8 lmp_linux -partition 8x1 -in in.neb diff --git a/doc/src/Howto_restart.rst b/doc/src/Howto_restart.rst index 1459ed868f..484f09775b 100644 --- a/doc/src/Howto_restart.rst +++ b/doc/src/Howto_restart.rst @@ -22,7 +22,7 @@ of the LAMMPS distribution to see the original script that these 2 scripts are based on. If that script had the line -.. parsed-literal:: +.. code-block:: LAMMPS restart 50 tmp.restart @@ -33,7 +33,7 @@ This script could be used to read the 1st restart file and re-run the last 50 timesteps: -.. parsed-literal:: +.. code-block:: LAMMPS read_restart tmp.restart.50 @@ -63,14 +63,14 @@ As an alternate approach, the restart file could be converted to a data file as follows: -.. parsed-literal:: +.. code-block:: LAMMPS lmp_g++ -r tmp.restart.50 tmp.restart.data Then, this script could be used to re-run the last 50 steps: -.. parsed-literal:: +.. code-block:: LAMMPS units lj atom_style bond diff --git a/doc/src/Howto_spherical.rst b/doc/src/Howto_spherical.rst index b9f7f72131..066329a985 100644 --- a/doc/src/Howto_spherical.rst +++ b/doc/src/Howto_spherical.rst @@ -39,7 +39,7 @@ is often used in conjunction with spherical particles, via a command like -.. parsed-literal:: +.. code-block:: LAMMPS atom_style hybrid sphere dipole diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst index ce738734f8..9e00c18732 100644 --- a/doc/src/Howto_viscosity.rst +++ b/doc/src/Howto_viscosity.rst @@ -63,7 +63,7 @@ Here is an example input script that calculates the viscosity of liquid Ar via the GK formalism: -.. parsed-literal:: +.. code-block:: LAMMPS # Sample LAMMPS input script for viscosity of liquid Ar @@ -73,7 +73,7 @@ liquid Ar via the GK formalism: variable dt equal 4.0 variable p equal 400 # correlation length variable s equal 5 # sample interval - variable d equal $p\*$s # dump interval + variable d equal $p*$s # dump interval # convert from LAMMPS real units to SI @@ -81,7 +81,7 @@ liquid Ar via the GK formalism: variable atm2Pa equal 101325.0 variable A2m equal 1.0e-10 variable fs2s equal 1.0e-15 - variable convert equal ${atm2Pa}\*${atm2Pa}\*${fs2s}\*${A2m}\*${A2m}\*${A2m} + variable convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m} # setup problem @@ -93,7 +93,7 @@ liquid Ar via the GK formalism: create_atoms 1 box mass 1 39.948 pair_style lj/cut 13.0 - pair_coeff \* \* 0.2381 3.405 + pair_coeff * * 0.2381 3.405 timestep ${dt} thermo $d @@ -114,15 +114,15 @@ liquid Ar via the GK formalism: variable pyz equal pyz fix SS all ave/correlate $s $p $d & v_pxy v_pxz v_pyz type auto file S0St.dat ave running - variable scale equal ${convert}/(${kB}\*$T)\*$V\*$s\*${dt} - variable v11 equal trap(f_SS[3])\*${scale} - variable v22 equal trap(f_SS[4])\*${scale} - variable v33 equal trap(f_SS[5])\*${scale} + variable scale equal ${convert}/(${kB}*$T)*$V*$s*${dt} + variable v11 equal trap(f_SS[3])*${scale} + variable v22 equal trap(f_SS[4])*${scale} + variable v33 equal trap(f_SS[5])*${scale} thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 run 100000 variable v equal (v_v11+v_v22+v_v33)/3.0 variable ndens equal count(all)/vol - print "average viscosity: $v [Pa.s] @ $T K, ${ndens} /A\^3" + print "average viscosity: $v [Pa.s] @ $T K, ${ndens} /A^3" The fifth method is related to the above Green-Kubo method, but uses the Einstein formulation, analogous to the Einstein From 03985454ed92f94921f195420416bf4f45010cbf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Feb 2020 18:18:49 -0500 Subject: [PATCH 157/187] some more formatting and math conversion improvements --- doc/src/Python_test.rst | 6 ++-- doc/src/fix_hyper_local.rst | 20 +++++------ doc/src/fix_lb_fluid.rst | 6 ++-- doc/src/fix_qbmsst.rst | 12 +++---- doc/src/fix_wall.rst | 54 +++++++++++++++--------------- doc/src/pair_buck6d_coul_gauss.rst | 6 ++-- doc/src/pair_coul.rst | 2 +- doc/src/pair_edip.rst | 16 ++++----- doc/src/pair_lj.rst | 2 +- doc/src/pair_local_density.rst | 17 ++++++---- doc/src/pair_morse.rst | 6 ++-- doc/src/pair_peri.rst | 16 ++++----- doc/src/pair_snap.rst | 7 ++-- doc/src/pair_thole.rst | 19 +++++------ 14 files changed, 93 insertions(+), 96 deletions(-) diff --git a/doc/src/Python_test.rst b/doc/src/Python_test.rst index 3368041935..13d0a1ab27 100644 --- a/doc/src/Python_test.rst +++ b/doc/src/Python_test.rst @@ -38,7 +38,7 @@ If an error occurs, carefully go through the steps on the library and the :doc:`Python\_install ` doc page about insuring Python can find the necessary two files it needs. -**Test LAMMPS and Python in serial:** +Test LAMMPS and Python in serial: ------------------------------------- To run a LAMMPS test in serial, type these lines into Python @@ -67,7 +67,7 @@ typed something like: lmp_g++ -in in.lj -**Test LAMMPS and Python in parallel:** +Test LAMMPS and Python in parallel: --------------------------------------- To run LAMMPS in parallel, assuming you have installed the @@ -128,7 +128,7 @@ described in the PyPar documentation. The last line of your Python script should be pypar.finalize(), to insure MPI is shut down correctly. -**Running Python scripts:** +Running Python scripts: --------------------------- Note that any Python script (not just for LAMMPS) can be invoked in diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index d7d0f012b6..7512f34ab7 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -155,17 +155,15 @@ simulation domain. To accomplish this, if :math:`B_{ij} < B_{target}`, the :math:`C_{ij}` prefactor for bond *ij* is incremented on the current timestep by an -amount proportional to the inverse of the specified *alpha* and the -difference (:math:`B_{ij} - B_{target}`). -Conversely if :math:`B_{ij} > B_{target}`, :math:`C_{ij}` is decremented -by the same amount. -This procedure is termed "boostostatting" in :ref:`(Voter2013) `. -It drives all of the individual :math:`C_{ij}` to -values such that when :math:`V^{max}_{ij}` is applied as a bias to -bond *ij*, the resulting boost factor :math:`B_{ij}` will be close -to :math:`B_{target}` on average. -Thus the LHD time acceleration factor for the overall system is -effectively *Btarget*\ . +amount proportional to the inverse of the specified :math:`\alpha` and +the difference (:math:`B_{ij} - B_{target}`). Conversely if +:math:`B_{ij} > B_{target}`, :math:`C_{ij}` is decremented by the same +amount. This procedure is termed "boostostatting" in :ref:`(Voter2013) +`. It drives all of the individual :math:`C_{ij}` to +values such that when :math:`V^{max}_{ij}` is applied as a bias to bond +*ij*, the resulting boost factor :math:`B_{ij}` will be close to +:math:`B_{target}` on average. Thus the LHD time acceleration factor +for the overall system is effectively *Btarget*\ . Note that in LHD, the boost factor :math:`B_{target}` is specified by the user. This is in contrast to global hyperdynamics (GHD) where the boost diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index 0c923d923b..1cbfffd0f0 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -125,9 +125,9 @@ functions, Full details of the lattice-Boltzmann algorithm used can be found in :ref:`Mackay et al. `. -The fluid is coupled to the MD particles described by *group-ID* -through a velocity dependent force. The contribution to the fluid -force on a given lattice mesh site j due to MD particle alpha is +The fluid is coupled to the MD particles described by *group-ID* through +a velocity dependent force. The contribution to the fluid force on a +given lattice mesh site j due to MD particle :math:`\alpha` is calculated as: .. math:: diff --git a/doc/src/fix_qbmsst.rst b/doc/src/fix_qbmsst.rst index 94a4294e8b..282fe8487b 100644 --- a/doc/src/fix_qbmsst.rst +++ b/doc/src/fix_qbmsst.rst @@ -45,12 +45,12 @@ Examples fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units) fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units) -Two example input scripts are given, including shocked alpha quartz -and shocked liquid methane. The input script first equilibrate an -initial state with the quantum thermal bath at the target temperature -and then apply the qbmsst to simulate shock compression with quantum -nuclear correction. The following two figures plot related quantities -for shocked alpha quartz. +Two example input scripts are given, including shocked +:math:`\alpha-\mathrm{quartz}` and shocked liquid methane. +The input script first equilibrate an initial state with the quantum +thermal bath at the target temperature and then apply the qbmsst to +simulate shock compression with quantum nuclear correction. The +following two figures plot related quantities for shocked alpha quartz. .. image:: JPG/qbmsst_init.jpg :align: center diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index 600c880f20..c76b0c8905 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -158,7 +158,7 @@ For style *wall/morse*\ , the energy E is given by a Morse potential: In all cases, *r* is the distance from the particle to the wall at -position *coord*\ , and Rc is the *cutoff* distance at which the +position *coord*\ , and :math:`r_c` is the *cutoff* distance at which the particle and wall no longer interact. The energy of the wall potential is shifted so that the wall-particle interaction energy is 0.0 at the cutoff distance. @@ -185,10 +185,10 @@ box parameters and timestep and elapsed time. Thus it is easy to specify a time-dependent wall position. See examples below. For the *wall/lj93* and *wall/lj126* and *wall/lj1043* styles, -*epsilon* and *sigma* are the usual Lennard-Jones parameters, which +:math:`\epsilon` and :math:`\sigma` are the usual Lennard-Jones parameters, which determine the strength and size of the particle as it interacts with -the wall. Epsilon has energy units. Note that this *epsilon* and -*sigma* may be different than any *epsilon* or *sigma* values defined +the wall. Epsilon has energy units. Note that this :math:`\epsilon` and +:math:`\sigma` may be different than any :math:`\epsilon` or :math:`\sigma` values defined for a pair style that computes particle-particle interactions. The *wall/lj93* interaction is derived by integrating over a 3d @@ -197,39 +197,39 @@ interaction is effectively a harder, more repulsive wall interaction. The *wall/lj1043* interaction is yet a different form of wall interaction, described in Magda et al in :ref:`(Magda) `. -For the *wall/colloid* style, *R* is the radius of the colloid -particle, *D* is the distance from the surface of the colloid particle -to the wall (r-R), and *sigma* is the size of a constituent LJ -particle inside the colloid particle and wall. Note that the cutoff -distance Rc in this case is the distance from the colloid particle -center to the wall. The prefactor *epsilon* can be thought of as an -effective Hamaker constant with energy units for the strength of the -colloid-wall interaction. More specifically, the *epsilon* pre-factor -= 4 \* pi\^2 \* rho\_wall \* rho\_colloid \* epsilon \* sigma\^6, where epsilon -and sigma are the LJ parameters for the constituent LJ -particles. Rho\_wall and rho\_colloid are the number density of the -constituent particles, in the wall and colloid respectively, in units -of 1/volume. +For the *wall/colloid* style, *R* is the radius of the colloid particle, +*D* is the distance from the surface of the colloid particle to the wall +(r-R), and :math:`\sigma` is the size of a constituent LJ particle +inside the colloid particle and wall. Note that the cutoff distance Rc +in this case is the distance from the colloid particle center to the +wall. The prefactor :math:`\epsilon` can be thought of as an effective +Hamaker constant with energy units for the strength of the colloid-wall +interaction. More specifically, the :math:`\epsilon` pre-factor is +:math:`4\pi^2 \rho_{wall} \rho_{colloid} \epsilon \sigma^6`, where +:math:`\epsilon` and :math:`\sigma` are the LJ parameters for the +constituent LJ particles. :math:`\rho_{wall}` and :math:`\rho_{colloid}` +are the number density of the constituent particles, in the wall and +colloid respectively, in units of 1/volume. The *wall/colloid* interaction is derived by integrating over -constituent LJ particles of size *sigma* within the colloid particle -and a 3d half-lattice of Lennard-Jones 12/6 particles of size *sigma* +constituent LJ particles of size :math:`\sigma` within the colloid particle +and a 3d half-lattice of Lennard-Jones 12/6 particles of size :math:`\sigma` in the wall. As mentioned in the preceding paragraph, the density of particles in the wall and colloid can be different, as specified by -the *epsilon* pre-factor. +the :math:`\epsilon` pre-factor. -For the *wall/harmonic* style, *epsilon* is effectively the spring +For the *wall/harmonic* style, :math:`\epsilon` is effectively the spring constant K, and has units (energy/distance\^2). The input parameter -*sigma* is ignored. The minimum energy position of the harmonic +:math:`\sigma` is ignored. The minimum energy position of the harmonic spring is at the *cutoff*\ . This is a repulsive-only spring since the interaction is truncated at the *cutoff* For the *wall/morse* style, the three parameters are in this order: -*D\_0* the depth of the potential, *alpha* the width parameter, and -*r\_0* the location of the minimum. *D\_0* has energy units, *alpha* -inverse distance units, and *r\_0* distance units. +:math:`D_0` the depth of the potential, :math:`\alpha` the width parameter, and +:math:`r_0` the location of the minimum. :math:`D_0` has energy units, :math:`\alpha` +inverse distance units, and :math:`r_0` distance units. -For any wall, the *epsilon* and/or *sigma* and/or *alpha* parameter can +For any wall, the :math:`\epsilon` and/or :math:`\sigma` and/or :math:`\alpha` parameter can be specified as an :doc:`equal-style variable `, in which case it should be specified as v\_name, where name is the variable name. As with a @@ -253,7 +253,7 @@ time. Thus it is easy to specify a time-dependent wall interaction. the finite-size particles of radius R must be a distance larger than R from the wall position *coord*\ . The *harmonic* style is a softer potential and does not blow up as r -> 0, but you must use a large - enough *epsilon* that particles always reamin on the correct side of + enough :math:`\epsilon` that particles always reamin on the correct side of the wall (r > 0). The *units* keyword determines the meaning of the distance units used diff --git a/doc/src/pair_buck6d_coul_gauss.rst b/doc/src/pair_buck6d_coul_gauss.rst index 797f2a8cec..6b38c7f570 100644 --- a/doc/src/pair_buck6d_coul_gauss.rst +++ b/doc/src/pair_buck6d_coul_gauss.rst @@ -87,9 +87,9 @@ is thus evaluated as: where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, epsilon is the dielectric constant which -can be set by the :doc:`dielectric ` command, alpha is ion -pair dependent damping parameter and erf() is the error-function. The -cutoff Rc truncates the interaction distance. +can be set by the :doc:`dielectric ` command, :math:`\alpha` +is the ion pair dependent damping parameter and erf() is the +error-function. The cutoff :math:`r_c` truncates the interaction distance. The style *buck6d/coul/gauss/dsf* computes the Coulomb interaction via the damped shifted force model described in :ref:`(Fennell) ` diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index a5d0a0f42f..ac4aa4e8d5 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -207,7 +207,7 @@ manipulation of adding and subtracting a self term (for i = j) to the first and second term on the right-hand-side, respectively, and a small enough :math:`\alpha` damping parameter, the second term shrinks and the potential becomes a rapidly-converging real-space summation. With -a long enough cutoff and small enough alpha parameter, the energy and +a long enough cutoff and small enough :math:`\alpha` parameter, the energy and forces calculated by the Wolf summation method approach those of the Ewald sum. So it is a means of getting effective long-range interactions with a short-range potential. diff --git a/doc/src/pair_edip.rst b/doc/src/pair_edip.rst index 5a054621ef..24f1aebd74 100644 --- a/doc/src/pair_edip.rst +++ b/doc/src/pair_edip.rst @@ -88,14 +88,14 @@ and three-body coefficients in the formula above: * B (distance units) * cutoffA (distance units) * cutoffC (distance units) -* alpha -* beta -* eta -* gamma (distance units) -* lambda (energy units) -* mu -* tho -* sigma (distance units) +* :math:`\alpha` +* :math:`\beta` +* :math:`\eta` +* :math:`\gamma` (distance units) +* :math:`lambda` (energy units) +* :math:`\mu` +* :math:`\tau` +* :math:`\sigma` (distance units) * Q0 * u1 * u2 diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index ff1b841223..7f97913be6 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -295,7 +295,7 @@ a self term (for i = j) to the first and second term on the right-hand-side, respectively, and a small enough :math:`\alpha` damping parameter, the second term shrinks and the potential becomes a rapidly-converging real-space summation. With a long enough cutoff and -small enough alpha parameter, the energy and forces calculated by the +small enough :math:`\alpha` parameter, the energy and forces calculated by the Wolf summation method approach those of the Ewald sum. So it is a means of getting effective long-range interactions with a short-range potential. diff --git a/doc/src/pair_local_density.rst b/doc/src/pair_local_density.rst index ed99d03c6f..af317ac99c 100644 --- a/doc/src/pair_local_density.rst +++ b/doc/src/pair_local_density.rst @@ -128,7 +128,7 @@ where :math:`\alpha` gives the type of atom *i*\ , :math:`\beta` the type of atom *j*\ , and the coefficients *a* and *b* filter for atom types as specified by the user. *a* is called the central atom filter as it determines to which atoms the potential applies; :math:`a_{\alpha} = -1` if the LD potential applies to atom type alpha else zero. On the +1` if the LD potential applies to atom type :math:`\alpha` else zero. On the other hand, *b* is called the neighbor atom filter because it specifies which atom types to use in the calculation of the LD; :math:`b_{\beta} = 1` if atom type :math:`\beta` contributes to the LD and zero otherwise. @@ -210,12 +210,15 @@ and potential. In general, blank lines anywhere are ignored. ---------- **Mixing, shift, table, tail correction, restart, info**\ : -This pair style does not support automatic mixing. For atom type pairs alpha, -beta and alpha != beta, even if LD potentials of type (alpha, alpha) and -(beta, beta) are provided, you will need to explicitly provide LD potential -types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha, -beta) means that alpha is the central atom to which the LD potential is applied -and beta is the neighbor atom which contributes to the LD potential on alpha). +This pair style does not support automatic mixing. For atom type pairs +:math:`\alpha`, :math:`\beta` and :math:`\alpha` != :math:`\beta`, even +if LD potentials of type (:math:`\alpha`, :math:`\alpha`) and +(:math:`\beta`, :math:`\beta`) are provided, you will need to explicitly +provide LD potential types (:math:`\alpha`, :math:`\beta`) and +(:math:`\beta`, :math:`\alpha`) if need be (Here, the notation +(:math:`\alpha`, :math:`\beta`) means that :math:`\alpha` is the central +atom to which the LD potential is applied and :math:`\beta` is the +neighbor atom which contributes to the LD potential on :math:`\alpha`). This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. diff --git a/doc/src/pair_morse.rst b/doc/src/pair_morse.rst index eb0666d3cb..121d4fbc76 100644 --- a/doc/src/pair_morse.rst +++ b/doc/src/pair_morse.rst @@ -70,9 +70,9 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* D0 (energy units) -* alpha (1/distance units) -* r0 (distance units) +* :math:`D_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`r_0` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global morse diff --git a/doc/src/pair_peri.rst b/doc/src/pair_peri.rst index 5f74f98554..d08da012f2 100644 --- a/doc/src/pair_peri.rst +++ b/doc/src/pair_peri.rst @@ -91,11 +91,11 @@ For the *peri/pmb* style: * c (energy/distance/volume\^2 units) * horizon (distance units) * s00 (unitless) -* alpha (unitless) +* :math:`\alpha` (unitless) C is the effectively a spring constant for Peridynamic bonds, the horizon is a cutoff distance for truncating interactions, and s00 and -alpha are used as a bond breaking criteria. The units of c are such +:math:`\alpha` are used as a bond breaking criteria. The units of c are such that c/distance = stiffness/volume\^2, where stiffness is energy/distance\^2 and volume is distance\^3. See the users guide for more details. @@ -106,10 +106,10 @@ For the *peri/lps* style: * G (force/area units) * horizon (distance units) * s00 (unitless) -* alpha (unitless) +* :math:`\alpha` (unitless) K is the bulk modulus and G is the shear modulus. The horizon is a -cutoff distance for truncating interactions, and s00 and alpha are +cutoff distance for truncating interactions, and s00 and :math:`\alpha` are used as a bond breaking criteria. See the users guide for more details. @@ -119,12 +119,12 @@ For the *peri/ves* style: * G (force/area units) * horizon (distance units) * s00 (unitless) -* alpha (unitless) +* :math:`\alpha` (unitless) * m\_lambdai (unitless) * m\_taubi (unitless) K is the bulk modulus and G is the shear modulus. The horizon is a -cutoff distance for truncating interactions, and s00 and alpha are +cutoff distance for truncating interactions, and s00 and :math:`\alpha` are used as a bond breaking criteria. m\_lambdai and m\_taubi are the viscoelastic relaxation parameter and time constant, respectively. m\_lambdai varies within zero to one. For very small @@ -138,11 +138,11 @@ For the *peri/eps* style: * G (force/area units) * horizon (distance units) * s00 (unitless) -* alpha (unitless) +* :math:`\alpha` (unitless) * m\_yield\_stress (force/area units) K is the bulk modulus and G is the shear modulus. The horizon is a -cutoff distance and s00 and alpha are used as a bond breaking +cutoff distance and s00 and :math:`\alpha` are used as a bond breaking criteria. m\_yield\_stress is the yield stress of the material. For details please see the description in "(Mtchell2011a)". diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 4f3734aab7..32c092ee69 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -113,9 +113,9 @@ by the following commands: variable zblz equal 73 pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} snap - pair_coeff \* \* zbl 0.0 + pair_coeff * * zbl 0.0 pair_coeff 1 1 zbl ${zblz} - pair_coeff \* \* snap Ta06A.snapcoeff Ta06A.snapparam Ta + pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta It is convenient to keep these commands in a separate file that can be inserted in any LAMMPS input script using the :doc:`include ` @@ -164,8 +164,7 @@ into two passes. Detailed definitions for all the other keywords are given on the :doc:`compute sna/atom ` doc page. -If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, -0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix. +If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, 0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix. The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients for each element, the upper-triangular elements of alpha. diff --git a/doc/src/pair_thole.rst b/doc/src/pair_thole.rst index 68dc270500..b3d33f6036 100644 --- a/doc/src/pair_thole.rst +++ b/doc/src/pair_thole.rst @@ -113,7 +113,7 @@ For pair\_style *thole*\ , the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the example above. -* alpha (distance units\^3) +* :math:`\alpha` (distance units\^3) * damp * cutoff (distance units) @@ -126,10 +126,10 @@ For pair style *lj/cut/thole/long*\ , the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command. -* epsilon (energy units) -* sigma (length units) -* alpha (distance units\^3) -* damps +* :math:`\epsilon` (energy units) +* :math:`\sigma` (length units) +* :math:`\alpha` (distance units\^3) +* damp * LJ cutoff (distance units) The last two coefficients are optional and default to the global values from @@ -168,12 +168,9 @@ are defined using .. math:: - \alpha_{ij} = \sqrt{\alpha_i\alpha_j} - - -.. math:: - - a_{ij} = \frac 1 2 (a_i + a_j) + \alpha_{ij} = & \sqrt{\alpha_i\alpha_j} \\ + & \\ + a_{ij} = & \frac 1 2 (a_i + a_j) Restrictions """""""""""" From 7be004512f3f3c4b46246fce0c3c680134f32d65 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 27 Feb 2020 19:44:33 -0500 Subject: [PATCH 158/187] Update Colvars to version 2020-02-27 This update contains several small new features or usability improvements. Descriptions and authorship information can be accessed from the pull requests listed below. Allow setting sigma parameter directly for metadynamics https://github.com/Colvars/colvars/pull/325 Remove default values for lowerWall and upperWall legacy keywords https://github.com/Colvars/colvars/pull/324 biasActualColvar option to bypass extended-Lagragian for a bias https://github.com/Colvars/colvars/pull/321 Flexible restart-reading https://github.com/Colvars/colvars/pull/320 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 677684 -> 689424 bytes lib/colvars/Makefile.deps | 34 ++-- lib/colvars/colvar.cpp | 98 ++++++----- lib/colvars/colvar.h | 12 +- lib/colvars/colvarbias.cpp | 85 +++++++-- lib/colvars/colvarbias.h | 17 +- lib/colvars/colvarbias_abf.cpp | 2 +- lib/colvars/colvarbias_alb.cpp | 6 + lib/colvars/colvarbias_histogram.cpp | 5 + lib/colvars/colvarbias_meta.cpp | 225 ++++++++++++++++-------- lib/colvars/colvarbias_meta.h | 103 ++++------- lib/colvars/colvarbias_restraint.cpp | 83 +-------- lib/colvars/colvarbias_restraint.h | 3 - lib/colvars/colvardeps.cpp | 8 +- lib/colvars/colvardeps.h | 2 + lib/colvars/colvargrid.h | 2 +- lib/colvars/colvarmodule.cpp | 103 ++++++++--- lib/colvars/colvarmodule.h | 9 +- lib/colvars/colvarparse.cpp | 25 ++- lib/colvars/colvarparse.h | 14 +- lib/colvars/colvars_version.h | 2 +- src/USER-COLVARS/colvarproxy_lammps.cpp | 14 +- src/USER-COLVARS/colvarproxy_lammps.h | 7 +- src/USER-COLVARS/fix_colvars.cpp | 14 +- 24 files changed, 508 insertions(+), 365 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index dd028ae65ec8a1c7599de0e62e8372f820cc8422..c9a67d6a1de056348fe1ff4a0c3ed9e92fb25eb8 100644 GIT binary patch delta 284409 zcmZs?18`YQ8WR_&^O_S3t% zckS+~wVt(lH`dU`N7BXfAhNs%PV&$X>_mtr~z z$uy%haHg;`n3^qlm+jRj@V4_@8d?uDv{rBD?ls-Ur3!_ngz>_S5;@-2ykWq`yl^xX zRI5nH!(=!#RM?0xvVR+$#$p_JRY{p-hhA~Y22GWMTQX8YnMh8nh*jQGieZj9S|u@KkAY-k^F)xP= z?*BCr9RJA%OaNt0^#Eg@qBQH3!!QPA?mHmxz;ihO^v;7oCrgXyAqh-jj`}xBPeE9t z<0eIpNu=I@r11hGK{5*cOyN?M%X$THS>N*vBng5cQP9d5Kvk?b6UoLc0?l@`A)@kl 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colvarcomp.h colvaratoms.h \ - colvarproxy.h colvar_arithmeticpath.h -$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ + colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ colvartypes.h colvarparams.h colvaratoms.h colvarproxy.h colvardeps.h \ - colvar.h colvarcomp.h colvar_arithmeticpath.h + colvar.h colvarcomp.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \ colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h \ - colvar_arithmeticpath.h + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h -$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ + colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h \ - colvar_arithmeticpath.h colvarscript.h colvarbias.h + colvar_arithmeticpath.h colvar_geometricpath.h colvarscript.h \ + colvarbias.h $(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvardeps.h \ colvarparse.h colvarparams.h $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvar_arithmeticpath.h colvargrid.h + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h \ + colvargrid.h $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ colvarparams.h colvarproxy.h colvar.h colvardeps.h colvarbias.h \ colvarbias_abf.h colvargrid.h colvar_UIestimator.h colvarbias_alb.h \ colvarbias_histogram.h colvarbias_meta.h colvarbias_restraint.h \ - colvarscript.h colvaratoms.h colvarcomp.h colvar_arithmeticpath.h + colvarscript.h colvaratoms.h colvarcomp.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparams.h $(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index b853aaa1b8..fb95bda5ec 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -33,6 +33,8 @@ colvar::colvar() dev_null = 0.0; #endif + expand_boundaries = false; + description = "uninitialized colvar"; init_dependencies(); } @@ -474,6 +476,8 @@ int colvar::init_custom_function(std::string const &conf) int colvar::init_grid_parameters(std::string const &conf) { + int error_code = COLVARS_OK; + colvarmodule *cv = cvm::main(); cvm::real default_width = width; @@ -527,15 +531,18 @@ int colvar::init_grid_parameters(std::string const &conf) disable(f_cv_hard_upper_boundary); } + // Parse legacy wall options and set up a harmonicWalls bias if needed + cvm::real lower_wall_k = 0.0, upper_wall_k = 0.0; + cvm::real lower_wall = 0.0, upper_wall = 0.0; std::string lw_conf, uw_conf; + if (get_keyval(conf, "lowerWallConstant", lower_wall_k, 0.0, parse_silent)) { cvm::log("Reading legacy options lowerWall and lowerWallConstant: " - "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n"); - lower_wall.type(value()); - if (!get_keyval(conf, "lowerWall", lower_wall, lower_boundary)) { - cvm::log("Warning: lowerWall will need to be " - "defined explicitly in the next release.\n"); + "consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).\n"); + if (!get_keyval(conf, "lowerWall", lower_wall)) { + error_code != cvm::error("Error: the value of lowerWall must be set " + "explicitly.\n", INPUT_ERROR); } lw_conf = std::string("\n\ lowerWallConstant "+cvm::to_str(lower_wall_k*width*width)+"\n\ @@ -545,11 +552,10 @@ int colvar::init_grid_parameters(std::string const &conf) if (get_keyval(conf, "upperWallConstant", upper_wall_k, 0.0, parse_silent)) { cvm::log("Reading legacy options upperWall and upperWallConstant: " - "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n"); - upper_wall.type(value()); - if (!get_keyval(conf, "upperWall", upper_wall, upper_boundary)) { - cvm::log("Warning: upperWall will need to be " - "defined explicitly in the next release.\n"); + "consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).\n"); + if (!get_keyval(conf, "upperWall", upper_wall)) { + error_code != cvm::error("Error: the value of upperWall must be set " + "explicitly.\n", INPUT_ERROR); } uw_conf = std::string("\n\ upperWallConstant "+cvm::to_str(upper_wall_k*width*width)+"\n\ @@ -558,12 +564,11 @@ int colvar::init_grid_parameters(std::string const &conf) if (lw_conf.size() && uw_conf.size()) { if (lower_wall >= upper_wall) { - cvm::error("Error: the upper wall, "+ - cvm::to_str(upper_wall)+ - ", is not higher than the lower wall, "+ - cvm::to_str(lower_wall)+".\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: the upper wall, "+ + cvm::to_str(upper_wall)+ + ", is not higher than the lower wall, "+ + cvm::to_str(lower_wall)+".\n", + INPUT_ERROR); } } @@ -575,7 +580,7 @@ harmonicWalls {\n\ colvars "+this->name+"\n"+lw_conf+uw_conf+"\ timeStepFactor "+cvm::to_str(time_step_factor)+"\n"+ "}\n"); - cv->append_new_config(walls_conf); + error_code |= cv->append_new_config(walls_conf); } } @@ -588,29 +593,27 @@ harmonicWalls {\n\ // consistency checks for boundaries and walls if (is_enabled(f_cv_lower_boundary) && is_enabled(f_cv_upper_boundary)) { if (lower_boundary >= upper_boundary) { - cvm::error("Error: the upper boundary, "+ - cvm::to_str(upper_boundary)+ - ", is not higher than the lower boundary, "+ - cvm::to_str(lower_boundary)+".\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: the upper boundary, "+ + cvm::to_str(upper_boundary)+ + ", is not higher than the lower boundary, "+ + cvm::to_str(lower_boundary)+".\n", + INPUT_ERROR); } } - get_keyval(conf, "expandBoundaries", expand_boundaries, false); + get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries); if (expand_boundaries && periodic_boundaries()) { - cvm::error("Error: trying to expand boundaries that already " - "cover a whole period of a periodic colvar.\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: trying to expand boundaries that already " + "cover a whole period of a periodic colvar.\n", + INPUT_ERROR); } + if (expand_boundaries && is_enabled(f_cv_hard_lower_boundary) && is_enabled(f_cv_hard_upper_boundary)) { - cvm::error("Error: inconsistent configuration " - "(trying to expand boundaries with both " - "hardLowerBoundary and hardUpperBoundary enabled).\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: inconsistent configuration " + "(trying to expand boundaries, but both " + "hardLowerBoundary and hardUpperBoundary " + "are enabled).\n", INPUT_ERROR); } return COLVARS_OK; @@ -2077,12 +2080,12 @@ void colvar::wrap(colvarvalue &x_unwrapped) const // ******************** INPUT FUNCTIONS ******************** -std::istream & colvar::read_restart(std::istream &is) +std::istream & colvar::read_state(std::istream &is) { size_t const start_pos = is.tellg(); std::string conf; - if ( !(is >> colvarparse::read_block("colvar", conf)) ) { + if ( !(is >> colvarparse::read_block("colvar", &conf)) ) { // this is not a colvar block is.clear(); is.seekg(start_pos, std::ios::beg); @@ -2092,15 +2095,24 @@ std::istream & colvar::read_restart(std::istream &is) { std::string check_name = ""; - if ( (get_keyval(conf, "name", check_name, - std::string(""), colvarparse::parse_silent)) && - (check_name != name) ) { - cvm::error("Error: the state file does not match the " - "configuration file, at colvar \""+name+"\".\n"); - } + get_keyval(conf, "name", check_name, + std::string(""), colvarparse::parse_silent); if (check_name.size() == 0) { cvm::error("Error: Collective variable in the " - "restart file without any identifier.\n"); + "restart file without any identifier.\n", INPUT_ERROR); + is.clear(); + is.seekg(start_pos, std::ios::beg); + is.setstate(std::ios::failbit); + return is; + } + + if (check_name != name) { + if (cvm::debug()) { + cvm::log("Ignoring state of colvar \""+check_name+ + "\": this colvar is named \""+name+"\".\n"); + } + is.seekg(start_pos, std::ios::beg); + return is; } } @@ -2199,7 +2211,7 @@ std::istream & colvar::read_traj(std::istream &is) // ******************** OUTPUT FUNCTIONS ******************** -std::ostream & colvar::write_restart(std::ostream &os) { +std::ostream & colvar::write_state(std::ostream &os) { os << "colvar {\n" << " name " << name << "\n" diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index f7d5a55627..e6fafbdec3 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -229,17 +229,9 @@ public: /// \brief Location of the lower boundary colvarvalue lower_boundary; - /// \brief Location of the lower wall - colvarvalue lower_wall; - /// \brief Force constant for the lower boundary potential (|x-xb|^2) - cvm::real lower_wall_k; /// \brief Location of the upper boundary colvarvalue upper_boundary; - /// \brief Location of the upper wall - colvarvalue upper_wall; - /// \brief Force constant for the upper boundary potential (|x-xb|^2) - cvm::real upper_wall_k; /// \brief Is the interval defined by the two boundaries periodic? bool periodic_boundaries() const; @@ -453,9 +445,9 @@ public: std::ostream & write_traj_label(std::ostream &os); /// Read the collective variable from a restart file - std::istream & read_restart(std::istream &is); + std::istream & read_state(std::istream &is); /// Write the collective variable to a restart file - std::ostream & write_restart(std::ostream &os); + std::ostream & write_state(std::ostream &os); /// Write output files (if defined, e.g. in analysis mode) int write_output_files(); diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index ff7bbad19b..09bcca01b5 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -15,8 +15,10 @@ colvarbias::colvarbias(char const *key) - : bias_type(to_lower_cppstr(key)) { + bias_type = to_lower_cppstr(key); + state_keyword = bias_type; + description = "uninitialized " + cvm::to_str(key) + " bias"; init_dependencies(); rank = 1; @@ -25,6 +27,7 @@ colvarbias::colvarbias(char const *key) b_output_energy = false; reset(); state_file_step = 0L; + matching_state = false; } @@ -80,10 +83,21 @@ int colvarbias::init(std::string const &conf) cvm::log("Reinitializing bias \""+name+"\".\n"); } + colvar_values.resize(num_variables()); + + for (i = 0; i < num_variables(); i++) { + colvar_values[i].type(colvars[i]->value().type()); + colvar_forces[i].type(colvar_values[i].type()); + previous_colvar_forces[i].type(colvar_values[i].type()); + } + output_prefix = cvm::output_prefix(); get_keyval(conf, "outputEnergy", b_output_energy, b_output_energy); + // Disabled by default in base class; default value can be overridden by derived class constructor + get_keyval_feature(this, conf, "bypassExtendedLagrangian", f_cvb_bypass_ext_lagrangian, is_enabled(f_cvb_bypass_ext_lagrangian), parse_silent); + get_keyval(conf, "timeStepFactor", time_step_factor, 1); if (time_step_factor < 1) { cvm::error("Error: timeStepFactor must be 1 or greater.\n"); @@ -114,6 +128,11 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_apply_force, "apply force", f_type_user); require_feature_children(f_cvb_apply_force, f_cv_gradient); + init_feature(f_cvb_bypass_ext_lagrangian, "bypass extended-Lagrangian coordinates", f_type_user); + // The exclusion below prevents the inconsistency where biasing forces are applied onto + // the actual colvar, while total forces are measured on the extended coordinate + exclude_feature_self(f_cvb_bypass_ext_lagrangian, f_cvb_get_total_force); + init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic); require_feature_children(f_cvb_get_total_force, f_cv_total_force); @@ -158,6 +177,12 @@ int colvarbias::init_dependencies() { // only compute TI samples when deriving from colvarbias_ti feature_states[f_cvb_calc_ti_samples].available = false; + // The feature f_cvb_bypass_ext_lagrangian is only implemented by some derived classes + // (initially, harmonicWalls) + feature_states[f_cvb_bypass_ext_lagrangian].available = false; + // disabled by default; can be changed by derived classes that implement it + feature_states[f_cvb_bypass_ext_lagrangian].enabled = false; + return COLVARS_OK; } @@ -265,6 +290,11 @@ int colvarbias::update() has_data = true; + // Update the cached colvar values + for (size_t i = 0; i < num_variables(); i++) { + colvar_values[i] = colvars[i]->value(); + } + error_code |= calc_energy(NULL); error_code |= calc_forces(NULL); @@ -304,9 +334,11 @@ void colvarbias::communicate_forces() // may send forces to the same colvar // which is why rescaling has to happen now: the colvar is not // aware of this bias' time_step_factor - variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); - } - for (i = 0; i < num_variables(); i++) { + if (is_enabled(f_cvb_bypass_ext_lagrangian)) { + variables(i)->add_bias_force_actual_value(cvm::real(time_step_factor) * colvar_forces[i]); + } else { + variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); + } previous_colvar_forces[i] = colvar_forces[i]; } } @@ -368,20 +400,27 @@ std::string const colvarbias::get_state_params() const int colvarbias::set_state_params(std::string const &conf) { - std::string new_name = ""; - if (colvarparse::get_keyval(conf, "name", new_name, - std::string(""), colvarparse::parse_silent) && - (new_name != this->name)) { - cvm::error("Error: in the state file, the " - "\""+bias_type+"\" block has a different name, \""+new_name+ - "\": different system?\n", INPUT_ERROR); - } + matching_state = false; - if (name.size() == 0) { + std::string check_name = ""; + colvarparse::get_keyval(conf, "name", check_name, + std::string(""), colvarparse::parse_silent); + + if (check_name.size() == 0) { cvm::error("Error: \""+bias_type+"\" block within the restart file " "has no identifiers.\n", INPUT_ERROR); } + if (check_name != this->name) { + if (cvm::debug()) { + cvm::log("Ignoring state of bias \""+check_name+ + "\": this bias is named \""+name+"\".\n"); + } + return COLVARS_OK; + } + + matching_state = true; + colvarparse::get_keyval(conf, "step", state_file_step, cvm::step_absolute(), colvarparse::parse_silent); @@ -396,7 +435,7 @@ std::ostream & colvarbias::write_state(std::ostream &os) } os.setf(std::ios::scientific, std::ios::floatfield); os.precision(cvm::cv_prec); - os << bias_type << " {\n" + os << state_keyword << " {\n" << " configuration {\n"; std::istringstream is(get_state_params()); std::string line; @@ -415,13 +454,12 @@ std::istream & colvarbias::read_state(std::istream &is) size_t const start_pos = is.tellg(); std::string key, brace, conf; - if ( !(is >> key) || !(key == bias_type) || + if ( !(is >> key) || !(key == state_keyword || key == bias_type) || !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", conf)) || + !(is >> colvarparse::read_block("configuration", &conf)) || (set_state_params(conf) != COLVARS_OK) ) { - if (key != bias_type) - cvm::log("Found key \"" + key + "\" instead of \"" + bias_type + "\"\n"); - cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+ + cvm::error("Error: in reading state configuration for \""+bias_type+ + "\" bias \""+ this->name+"\" at position "+ cvm::to_str(static_cast(is.tellg()))+ " in stream.\n", INPUT_ERROR); @@ -431,6 +469,15 @@ std::istream & colvarbias::read_state(std::istream &is) return is; } + if (matching_state == false) { + // This state is not for this bias + is.seekg(start_pos, std::ios::beg); + return is; + } + + cvm::log("Restarting "+bias_type+" bias \""+name+"\" from step number "+ + cvm::to_str(state_file_step)+".\n"); + if (!read_state_data(is)) { cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ this->name+"\" at position "+ diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index ed72c6063d..5179c42853 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -23,9 +23,12 @@ public: /// Name of this bias std::string name; - /// Type of this bias + /// Keyword indicating the type of this bias std::string bias_type; + /// Keyword used in state files (== bias_type most of the time) + std::string state_keyword; + /// If there is more than one bias of this type, record its rank int rank; @@ -65,7 +68,7 @@ public: virtual int calc_forces(std::vector const *values); /// Send forces to the collective variables - virtual void communicate_forces(); + void communicate_forces(); /// Carry out operations needed before next step is run virtual int end_of_step(); @@ -144,10 +147,10 @@ public: std::istream & read_state_data_key(std::istream &is, char const *key); /// Write the bias configuration to a restart file or other stream - virtual std::ostream & write_state(std::ostream &os); + std::ostream & write_state(std::ostream &os); /// Read the bias configuration from a restart file or other stream - virtual std::istream & read_state(std::istream &is); + std::istream & read_state(std::istream &is); /// Write a label to the trajectory file (comment line) virtual std::ostream & write_traj_label(std::ostream &os); @@ -207,6 +210,9 @@ protected: /// through each colvar object std::vector colvars; + /// \brief Up to date value of each colvar + std::vector colvar_values; + /// \brief Current forces from this bias to the variables std::vector colvar_forces; @@ -226,6 +232,9 @@ protected: /// \brief Step number read from the last state file cvm::step_number state_file_step; + /// Flag used to tell if the state string being read is for this bias + bool matching_state; + }; diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index bcd532e680..5382a828f7 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -115,7 +115,7 @@ int colvarbias_abf::init(std::string const &conf) if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: ABF bias can only use scalar-type variables.\n"); } - colvars[i]->enable(f_cv_grid); + colvars[i]->enable(f_cv_grid); // Could be a child dependency of a f_cvb_use_grids feature if (hide_Jacobian) { colvars[i]->enable(f_cv_hide_Jacobian); } diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index 1d20245fb2..3508270bf6 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -246,6 +246,12 @@ int colvarbias_alb::update() int colvarbias_alb::set_state_params(std::string const &conf) { + int error_code = colvarbias::set_state_params(conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + if (!get_keyval(conf, "setCoupling", set_coupling)) cvm::fatal_error("Error: current setCoupling is missing from the restart.\n"); diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index b59a63f6e3..92985b0f61 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -17,6 +17,7 @@ colvarbias_histogram::colvarbias_histogram(char const *key) : colvarbias(key), grid(NULL), out_name("") { + provide(f_cvb_bypass_ext_lagrangian); // Allow histograms of actual cv for extended-Lagrangian } @@ -84,6 +85,10 @@ int colvarbias_histogram::init(std::string const &conf) grid = new colvar_grid_scalar(); grid->init_from_colvars(colvars); + if (is_enabled(f_cvb_bypass_ext_lagrangian)) { + grid->request_actual_value(); + } + { std::string grid_conf; if (key_lookup(conf, "histogramGrid", &grid_conf)) { diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 267d556be6..05f293d872 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -38,7 +38,12 @@ colvarbias_meta::colvarbias_meta(char const *key) new_hills_begin = hills.end(); hills_traj_os = NULL; + hill_width = 0.0; + + new_hill_freq = 1000; + use_grids = true; + grids_freq = 0; rebin_grids = false; hills_energy = NULL; hills_energy_gradients = NULL; @@ -48,6 +53,8 @@ colvarbias_meta::colvarbias_meta(char const *key) dump_fes_save = false; dump_replica_fes = false; + b_hills_traj = false; + ebmeta_equil_steps = 0L; replica_update_freq = 0; @@ -58,6 +65,7 @@ colvarbias_meta::colvarbias_meta(char const *key) int colvarbias_meta::init(std::string const &conf) { int error_code = COLVARS_OK; + size_t i = 0; error_code |= colvarbias::init(conf); error_code |= colvarbias_ti::init(conf); @@ -71,16 +79,38 @@ int colvarbias_meta::init(std::string const &conf) cvm::error("Error: hillWeight must be provided, and a positive number.\n", INPUT_ERROR); } - get_keyval(conf, "newHillFrequency", new_hill_freq, 1000); + get_keyval(conf, "newHillFrequency", new_hill_freq, new_hill_freq); if (new_hill_freq > 0) { enable(f_cvb_history_dependent); + if (grids_freq == 0) { + grids_freq = new_hill_freq; + } } - get_keyval(conf, "hillWidth", hill_width, cvm::sqrt(2.0 * PI) / 2.0); - cvm::log("Half-widths of the Gaussian hills (sigma's):\n"); - for (size_t i = 0; i < num_variables(); i++) { - cvm::log(variables(i)->name+std::string(": ")+ - cvm::to_str(0.5 * variables(i)->width * hill_width)); + get_keyval(conf, "gaussianSigmas", colvar_sigmas, colvar_sigmas); + + get_keyval(conf, "hillWidth", hill_width, hill_width); + + if ((colvar_sigmas.size() > 0) && (hill_width > 0.0)) { + error_code |= cvm::error("Error: hillWidth and gaussianSigmas are " + "mutually exclusive.", INPUT_ERROR); + } + + if (hill_width > 0.0) { + colvar_sigmas.resize(num_variables()); + // Print the calculated sigma parameters + cvm::log("Half-widths of the Gaussian hills (sigma's):\n"); + for (i = 0; i < num_variables(); i++) { + colvar_sigmas[i] = variables(i)->width * hill_width / 2.0; + cvm::log(variables(i)->name+std::string(": ")+ + cvm::to_str(colvar_sigmas[i])); + } + } + + if (colvar_sigmas.size() == 0) { + error_code |= cvm::error("Error: positive values are required for " + "either hillWidth or gaussianSigmas.", + INPUT_ERROR); } { @@ -95,11 +125,18 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "useGrids", use_grids, use_grids); if (use_grids) { - get_keyval(conf, "gridsUpdateFrequency", grids_freq, new_hill_freq); + + for (i = 0; i < num_variables(); i++) { + if (2.0*colvar_sigmas[i] < variables(i)->width) { + cvm::log("Warning: gaussianSigmas is too narrow for the grid " + "spacing along "+variables(i)->name+"."); + } + } + + get_keyval(conf, "gridsUpdateFrequency", grids_freq, grids_freq); get_keyval(conf, "rebinGrids", rebin_grids, rebin_grids); expand_grids = false; - size_t i; for (i = 0; i < num_variables(); i++) { variables(i)->enable(f_cv_grid); // Could be a child dependency of a f_cvb_use_grids feature if (variables(i)->expand_boundaries) { @@ -116,15 +153,17 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "keepHills", keep_hills, keep_hills); get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save); - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); + if (hills_energy == NULL) { + hills_energy = new colvar_grid_scalar(colvars); + hills_energy_gradients = new colvar_grid_gradient(colvars); + } } else { dump_fes = false; } - get_keyval(conf, "writeHillsTrajectory", b_hills_traj, false); + get_keyval(conf, "writeHillsTrajectory", b_hills_traj, b_hills_traj); error_code |= init_replicas_params(conf); error_code |= init_well_tempered_params(conf); @@ -323,7 +362,7 @@ int colvarbias_meta::clear_state_data() // ********************************************************************** std::list::const_iterator -colvarbias_meta::create_hill(colvarbias_meta::hill const &h) +colvarbias_meta::add_hill(colvarbias_meta::hill const &h) { hill_iter const hills_end = hills.end(); hills.push_back(h); @@ -563,12 +602,14 @@ int colvarbias_meta::update_bias() case single_replica: - create_hill(hill(hill_weight*hills_scale, colvars, hill_width)); + add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, + colvar_values, colvar_sigmas)); break; case multiple_replicas: - create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id)); + add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, + colvar_values, colvar_sigmas, replica_id)); std::ostream *replica_hills_os = cvm::proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { @@ -730,35 +771,21 @@ void colvarbias_meta::calc_hills(colvarbias_meta::hill_iter h_first, std::vector const *values) { size_t i = 0; - std::vector curr_values(num_variables()); - for (i = 0; i < num_variables(); i++) { - curr_values[i].type(variables(i)->value()); - } - - if (values) { - for (i = 0; i < num_variables(); i++) { - curr_values[i] = (*values)[i]; - } - } else { - for (i = 0; i < num_variables(); i++) { - curr_values[i] = variables(i)->value(); - } - } for (hill_iter h = h_first; h != h_last; h++) { // compute the gaussian exponent cvm::real cv_sqdev = 0.0; for (i = 0; i < num_variables(); i++) { - colvarvalue const &x = curr_values[i]; + colvarvalue const &x = values ? (*values)[i] : colvar_values[i]; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; - cv_sqdev += (variables(i)->dist2(x, center)) / (half_width*half_width); + cvm::real const sigma = h->sigmas[i]; + cv_sqdev += (variables(i)->dist2(x, center)) / (sigma*sigma); } // compute the gaussian if (cv_sqdev > 23.0) { - // set it to zero if the exponent is more negative than log(1.0E-05) + // set it to zero if the exponent is more negative than log(1.0E-06) h->value(0.0); } else { h->value(cvm::exp(-0.5*cv_sqdev)); @@ -775,22 +802,22 @@ void colvarbias_meta::calc_hills_force(size_t const &i, std::vector const *values) { // Retrieve the value of the colvar - colvarvalue const x(values ? (*values)[i] : variables(i)->value()); + colvarvalue const x(values ? (*values)[i] : colvar_values[i]); // do the type check only once (all colvarvalues in the hills series // were already saved with their types matching those in the // colvars) hill_iter h; - switch (variables(i)->value().type()) { + switch (x.type()) { case colvarvalue::type_scalar: for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].real_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).real_value ); } break; @@ -801,9 +828,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].rvector_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).rvector_value ); } break; @@ -813,9 +840,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].quaternion_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).quaternion_value ); } break; @@ -824,9 +851,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].vector1d_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).vector1d_value ); } break; @@ -1246,14 +1273,20 @@ void colvarbias_meta::read_replica_files() int colvarbias_meta::set_state_params(std::string const &state_conf) { - std::string new_replica = ""; - if (colvarparse::get_keyval(state_conf, "replicaID", new_replica, + int error_code = colvarbias::set_state_params(state_conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + + std::string check_replica = ""; + if (colvarparse::get_keyval(state_conf, "replicaID", check_replica, std::string(""), colvarparse::parse_silent) && - (new_replica != this->replica_id)) { - cvm::error("Error: in the state file, the " - "\"metadynamics\" block has a different replicaID: different system?\n", - INPUT_ERROR); - return INPUT_ERROR; + (check_replica != this->replica_id)) { + return cvm::error("Error: in the state file , the " + "\"metadynamics\" block has a different replicaID ("+ + check_replica+" instead of "+replica_id+").\n", + INPUT_ERROR); } return COLVARS_OK; @@ -1479,17 +1512,18 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) if (!is) return is; // do nothing if failbit is set size_t const start_pos = is.tellg(); + size_t i = 0; std::string data; - if ( !(is >> read_block("hill", data)) ) { + if ( !(is >> read_block("hill", &data)) ) { is.clear(); is.seekg(start_pos, std::ios::beg); is.setstate(std::ios::failbit); return is; } - cvm::step_number h_it; - get_keyval(data, "step", h_it, 0L, parse_silent); + cvm::step_number h_it = 0L; + get_keyval(data, "step", h_it, h_it, parse_restart); if (h_it <= state_file_step) { if (cvm::debug()) cvm::log("Skipping a hill older than the state file for metadynamics bias \""+ @@ -1499,31 +1533,24 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } cvm::real h_weight; - get_keyval(data, "weight", h_weight, hill_weight, parse_silent); + get_keyval(data, "weight", h_weight, hill_weight, parse_restart); std::vector h_centers(num_variables()); - for (size_t i = 0; i < num_variables(); i++) { + for (i = 0; i < num_variables(); i++) { h_centers[i].type(variables(i)->value()); } - { - // it is safer to read colvarvalue objects one at a time; - // TODO: change this it later - std::string centers_input; - key_lookup(data, "centers", ¢ers_input); - std::istringstream centers_is(centers_input); - for (size_t i = 0; i < num_variables(); i++) { - centers_is >> h_centers[i]; - } - } + get_keyval(data, "centers", h_centers, h_centers, parse_restart); - std::vector h_widths(num_variables()); - get_keyval(data, "widths", h_widths, - std::vector(num_variables(), (cvm::sqrt(2.0 * PI) / 2.0)), - parse_silent); + std::vector h_sigmas(num_variables()); + get_keyval(data, "widths", h_sigmas, h_sigmas, parse_restart); + for (i = 0; i < num_variables(); i++) { + // For backward compatibility, read the widths instead of the sigmas + h_sigmas[i] /= 2.0; + } std::string h_replica = ""; if (comm != single_replica) { - get_keyval(data, "replicaID", h_replica, replica_id, parse_silent); + get_keyval(data, "replicaID", h_replica, replica_id, parse_restart); if (h_replica != replica_id) cvm::fatal_error("Error: trying to read a hill created by replica \""+h_replica+ "\" for replica \""+replica_id+ @@ -1531,7 +1558,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } hill_iter const hills_end = hills.end(); - hills.push_back(hill(h_it, h_weight, h_centers, h_widths, h_replica)); + hills.push_back(hill(h_it, h_weight, h_centers, h_sigmas, h_replica)); if (new_hills_begin == hills_end) { // if new_hills_begin is unset, set it for the first time new_hills_begin = hills.end(); @@ -1753,8 +1780,8 @@ void colvarbias_meta::write_pmf() if (ebmeta) { int nt_points=pmf->number_of_points(); for (int i = 0; i < nt_points; i++) { - cvm:: real pmf_val=0.0; - cvm:: real target_val=target_dist->value(i); + cvm::real pmf_val=0.0; + cvm::real target_val=target_dist->value(i); if (target_val>0) { pmf_val=pmf->value(i); pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * cvm::logn(target_val); @@ -1794,8 +1821,8 @@ void colvarbias_meta::write_pmf() if (ebmeta) { int nt_points=pmf->number_of_points(); for (int i = 0; i < nt_points; i++) { - cvm:: real pmf_val=0.0; - cvm:: real target_val=target_dist->value(i); + cvm::real pmf_val=0.0; + cvm::real target_val=target_dist->value(i); if (target_val>0) { pmf_val=pmf->value(i); pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * cvm::logn(target_val); @@ -1889,10 +1916,10 @@ std::string colvarbias_meta::hill::output_traj() } os << " "; - for (i = 0; i < widths.size(); i++) { + for (i = 0; i < sigmas.size(); i++) { os << " "; os << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) << widths[i]; + << std::setw(cvm::cv_width) << sigmas[i]; } os << " "; @@ -1903,6 +1930,47 @@ std::string colvarbias_meta::hill::output_traj() } +colvarbias_meta::hill::hill(cvm::step_number it_in, + cvm::real W_in, + std::vector const &cv_values, + std::vector const &cv_sigmas, + std::string const &replica_in) + : it(it_in), + sW(1.0), + W(W_in), + centers(cv_values.size()), + sigmas(cv_values.size()), + replica(replica_in) +{ + for (size_t i = 0; i < cv_values.size(); i++) { + centers[i].type(cv_values[i]); + centers[i] = cv_values[i]; + sigmas[i] = cv_sigmas[i]; + } + if (cvm::debug()) { + cvm::log("New hill, applied to "+cvm::to_str(cv_values.size())+ + " collective variables, with centers "+ + cvm::to_str(centers)+", sigmas "+ + cvm::to_str(sigmas)+" and weight "+ + cvm::to_str(W)+".\n"); + } +} + + +colvarbias_meta::hill::hill(colvarbias_meta::hill const &h) + : sW(1.0), + W(h.W), + centers(h.centers), + sigmas(h.sigmas), + it(h.it), + replica(h.replica) +{} + + +colvarbias_meta::hill::~hill() +{} + + std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) { os.setf(std::ios::scientific, std::ios::floatfield); @@ -1927,12 +1995,13 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) } os << "\n"; + // For backward compatibility, write the widths instead of the sigmas os << " widths "; - for (i = 0; i < (h.widths).size(); i++) { + for (i = 0; i < (h.sigmas).size(); i++) { os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << h.widths[i]; + << 2.0 * h.sigmas[i]; } os << "\n"; diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index abf1417c32..9f9fc63fc7 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -71,11 +71,14 @@ public: protected: - /// \brief width of a hill + /// Width of a hill in number of grid points /// /// The local width of each collective variable, multiplied by this /// number, provides the hill width along that direction - cvm::real hill_width; + cvm::real hill_width; + + /// The sigma parameters of the Gaussian hills + std::vector colvar_sigmas; /// \brief Number of simulation steps between two hills size_t new_hill_freq; @@ -113,11 +116,11 @@ protected: /// \brief Add a new hill; if a .hills trajectory is written, /// write it there; if there is more than one replica, communicate /// it to the others - virtual std::list::const_iterator create_hill(hill const &h); + std::list::const_iterator add_hill(hill const &h); /// \brief Remove a previously saved hill (returns an iterator for /// the next hill in the list) - virtual std::list::const_iterator delete_hill(hill_iter &h); + std::list::const_iterator delete_hill(hill_iter &h); /// \brief Calculate the values of the hills, incrementing /// bias_energy @@ -266,6 +269,9 @@ class colvarbias_meta::hill { protected: + /// Time step at which this hill was added + cvm::step_number it; + /// Value of the hill function (ranges between 0 and 1) cvm::real hill_value; @@ -275,83 +281,35 @@ protected: /// Maximum height in energy of the hill cvm::real W; - /// Center of the hill in the collective variable space - std::vector centers; + /// Centers of the hill in the collective variable space + std::vector centers; - /// Widths of the hill in the collective variable space - std::vector widths; + /// Half-widths of the hill in the collective variable space + std::vector sigmas; + + /// Identity of the replica who added this hill + std::string replica; public: friend class colvarbias_meta; - /// Time step at which this hill was added - cvm::step_number it; - - /// Identity of the replica who added this hill (only in multiple replica simulations) - std::string replica; - - /// \brief Runtime constructor: data are read directly from - /// collective variables \param weight Weight of the hill \param - /// cv Pointer to the array of collective variables involved \param - /// replica (optional) Identity of the replica which creates the - /// hill - inline hill(cvm::real const &W_in, - std::vector &cv, - cvm::real const &hill_width, - std::string const &replica_in = "") - : sW(1.0), - W(W_in), - centers(cv.size()), - widths(cv.size()), - it(cvm::step_absolute()), - replica(replica_in) - { - for (size_t i = 0; i < cv.size(); i++) { - centers[i].type(cv[i]->value()); - centers[i] = cv[i]->value(); - widths[i] = cv[i]->width * hill_width; - } - if (cvm::debug()) - cvm::log("New hill, applied to "+cvm::to_str(cv.size())+ - " collective variables, with centers "+ - cvm::to_str(centers)+", widths "+ - cvm::to_str(widths)+" and weight "+ - cvm::to_str(W)+".\n"); - } - - /// \brief General constructor: all data are explicitly passed as - /// arguments (used for instance when reading hills saved on a - /// file) \param it Time step of creation of the hill \param - /// weight Weight of the hill \param centers Center of the hill - /// \param widths Width of the hill around centers \param replica - /// (optional) Identity of the replica which creates the hill - inline hill(cvm::step_number const &it_in, - cvm::real const &W_in, - std::vector const ¢ers_in, - std::vector const &widths_in, - std::string const &replica_in = "") - : sW(1.0), - W(W_in), - centers(centers_in), - widths(widths_in), - it(it_in), - replica(replica_in) - {} + /// Constructor of a hill object + /// \param it Step number at which the hill was added + /// \param W Weight of the hill (energy units) + /// \param cv_values Array of collective variable values + /// \param cv_sigmas Array of collective variable values + /// \param replica ID of the replica that creates the hill (optional) + hill(cvm::step_number it, cvm::real W, + std::vector const &cv_values, + std::vector const &cv_sigmas, + std::string const &replica = ""); /// Copy constructor - inline hill(colvarbias_meta::hill const &h) - : sW(1.0), - W(h.W), - centers(h.centers), - widths(h.widths), - it(h.it), - replica(h.replica) - {} + hill(colvarbias_meta::hill const &h); /// Destructor - inline ~hill() - {} + ~hill(); /// Get the energy inline cvm::real energy() @@ -440,8 +398,7 @@ public: std::string output_traj(); /// Write the hill to an output stream - inline friend std::ostream & operator << (std::ostream &os, - hill const &h); + friend std::ostream & operator << (std::ostream &os, hill const &h); }; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 1fd9c84e98..486d77688b 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -17,6 +17,7 @@ colvarbias_restraint::colvarbias_restraint(char const *key) : colvarbias(key), colvarbias_ti(key) { + state_keyword = "restraint"; } @@ -705,67 +706,6 @@ std::ostream & colvarbias_restraint_k_moving::write_traj(std::ostream &os) -// redefined due to legacy state file keyword "harmonic" -std::istream & colvarbias_restraint::read_state(std::istream &is) -{ - size_t const start_pos = is.tellg(); - - std::string key, brace, conf; - if ( !(is >> key) || !(key == "restraint" || key == "harmonic") || - !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", conf)) || - (set_state_params(conf) != COLVARS_OK) ) { - cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } - - if (!read_state_data(is)) { - cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - } - - is >> brace; - if (brace != "}") { - cvm::log("brace = "+brace+"\n"); - cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ - this->name+"\": no matching brace at position "+ - cvm::to_str(static_cast(is.tellg()))+" in stream.\n"); - is.setstate(std::ios::failbit); - } - - return is; -} - - -std::ostream & colvarbias_restraint::write_state(std::ostream &os) -{ - os.setf(std::ios::scientific, std::ios::floatfield); - os << "restraint {\n" - << " configuration {\n"; - std::istringstream is(get_state_params()); - std::string line; - while (std::getline(is, line)) { - os << " " << line << "\n"; - } - os << " }\n"; - write_state_data(os); - os << "}\n\n"; - return os; -} - - - colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(char const *key) : colvarbias(key), colvarbias_ti(key), @@ -928,6 +868,9 @@ colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char co { lower_wall_k = -1.0; upper_wall_k = -1.0; + // This bias implements the bias_actual_colvars feature (most others do not) + provide(f_cvb_bypass_ext_lagrangian); + set_enabled(f_cvb_bypass_ext_lagrangian); // Defaults to enabled } @@ -1075,23 +1018,13 @@ int colvarbias_restraint_harmonic_walls::update() } -void colvarbias_restraint_harmonic_walls::communicate_forces() -{ - for (size_t i = 0; i < num_variables(); i++) { - if (cvm::debug()) { - cvm::log("Communicating a force to colvar \""+ - variables(i)->name+"\".\n"); - } - // Impulse-style multiple timestep - variables(i)->add_bias_force_actual_value(cvm::real(time_step_factor) * colvar_forces[i]); - } -} - - cvm::real colvarbias_restraint_harmonic_walls::colvar_distance(size_t i) const { colvar *cv = variables(i); - colvarvalue const &cvv = variables(i)->actual_value(); + + colvarvalue const &cvv = is_enabled(f_cvb_bypass_ext_lagrangian) ? + variables(i)->actual_value() : + variables(i)->value(); // For a periodic colvar, both walls may be applicable at the same time // in which case we pick the closer one diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 644835f129..ac25e35646 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -35,8 +35,6 @@ public: virtual int set_state_params(std::string const &conf); // virtual std::ostream & write_state_data(std::ostream &os); // virtual std::istream & read_state_data(std::istream &os); - virtual std::ostream & write_state(std::ostream &os); - virtual std::istream & read_state(std::istream &is); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -258,7 +256,6 @@ public: colvarbias_restraint_harmonic_walls(char const *key); virtual int init(std::string const &conf); virtual int update(); - virtual void communicate_forces(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); virtual std::ostream & write_state_data(std::ostream &os); diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 8425982be4..f83458b51c 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -428,11 +428,11 @@ void colvardeps::require_feature_alt(int f, int g, int h, int i, int j) { void colvardeps::print_state() { size_t i; - cvm::log("Enabled features of \"" + description + "\" (with reference count)"); + cvm::log("Features of \"" + description + "\" ON/OFF (refcount)"); for (i = 0; i < feature_states.size(); i++) { - if (is_enabled(i)) - cvm::log("- " + features()[i]->description + " (" - + cvm::to_str(feature_states[i].ref_count) + ")"); + std::string onoff = is_enabled(i) ? "ON" : "OFF"; + cvm::log("- " + features()[i]->description + " " + onoff + " (" + + cvm::to_str(feature_states[i].ref_count) + ")"); } cvm::increase_depth(); for (i=0; i> key) && (key == std::string("grid_parameters"))) { is.seekg(start_pos, std::ios::beg); - is >> colvarparse::read_block("grid_parameters", conf); + is >> colvarparse::read_block("grid_parameters", &conf); parse_params(conf, colvarparse::parse_silent); } else { cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n"); diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index ecf0ae800d..83632d9458 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -1284,7 +1284,7 @@ std::istream & colvarmodule::read_restart(std::istream &is) { // read global restart information std::string restart_conf; - if (is >> colvarparse::read_block("configuration", restart_conf)) { + if (is >> colvarparse::read_block("configuration", &restart_conf)) { parse->get_keyval(restart_conf, "step", it_restart, static_cast(0), @@ -1329,30 +1329,84 @@ std::istream & colvarmodule::read_restart(std::istream &is) parse->clear_keyword_registry(); } - // colvars restart - cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - if ( !((*cvi)->read_restart(is)) ) { - cvm::error("Error: in reading restart configuration for collective variable \""+ - (*cvi)->name+"\".\n", - INPUT_ERROR); + print_total_forces_errning(warn_total_forces); + + read_objects_state(is); + + return is; +} + + + +std::istream & colvarmodule::read_objects_state(std::istream &is) +{ + size_t pos = 0; + std::string word; + + while (is.good()) { + pos = is.tellg(); + word.clear(); + is >> word; + + if (word.size()) { + + is.seekg(pos, std::ios::beg); + + if (word == "colvar") { + + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); + cvi != colvars.end(); + cvi++) { + if ( !((*cvi)->read_state(is)) ) { + // Here an error signals that the variable is a match, but the + // state is corrupt; otherwise, the variable rewinds is silently + cvm::error("Error: in reading restart configuration for " + "collective variable \""+(*cvi)->name+"\".\n", + INPUT_ERROR); + } + if (static_cast(is.tellg()) > pos) break; // found it + } + cvm::decrease_depth(); + + } else { + + cvm::increase_depth(); + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + if (((*bi)->state_keyword != word) && (*bi)->bias_type != word) { + // Skip biases with different type; state_keyword is used to + // support different versions of the state file format + continue; + } + if (!((*bi)->read_state(is))) { + // Same as above, an error means a match but the state is incorrect + cvm::error("Error: in reading restart configuration for bias \""+ + (*bi)->name+"\".\n", + INPUT_ERROR); + } + if (static_cast(is.tellg()) > pos) break; // found it + } + cvm::decrease_depth(); + } } + + if (static_cast(is.tellg()) == pos) { + // This block has not been read by any object: discard it and move on + // to the next one + is >> colvarparse::read_block(word, NULL); + } + + if (!is) break; } - // biases restart - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - if (!((*bi)->read_state(is))) { - cvm::error("Error: in reading restart configuration for bias \""+ - (*bi)->name+"\".\n", - INPUT_ERROR); - } - } - cvm::decrease_depth(); + return is; +} + +int colvarmodule::print_total_forces_errning(bool warn_total_forces) +{ if (warn_total_forces) { cvm::log(cvm::line_marker); cvm::log("WARNING: The definition of system forces has changed. Please see:\n"); @@ -1367,10 +1421,11 @@ to:\n\ and load it to continue this simulation.\n"); output_prefix() = output_prefix()+".tmp"; write_restart_file(output_prefix()+".colvars.state"); - cvm::error("Exiting with error until issue is addressed.\n", INPUT_ERROR); + return cvm::error("Exiting with error until issue is addressed.\n", + INPUT_ERROR); } - return is; + return COLVARS_OK; } @@ -1499,7 +1554,7 @@ std::ostream & colvarmodule::write_restart(std::ostream &os) for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->write_restart(os); + (*cvi)->write_state(os); } for (std::vector::iterator bi = biases.begin(); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index d3bc5e1b80..9346e8e1d6 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -429,8 +429,15 @@ public: /// (Re)initialize the output trajectory and state file (does not write it yet) int setup_output(); - /// Read the input restart file + /// Read a restart file std::istream & read_restart(std::istream &is); + + /// Read the states of individual objects; allows for changes + std::istream & read_objects_state(std::istream &is); + + /// If needed (old restart file), print the warning that cannot be ignored + int print_total_forces_errning(bool warn_total_forces); + /// Write the output restart file std::ostream & write_restart(std::ostream &os); diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 77f03793a3..a09d6be9ef 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -840,6 +840,17 @@ bool colvarparse::key_lookup(std::string const &conf, } +colvarparse::read_block::read_block(std::string const &key_in, + std::string *data_in) + : key(key_in), data(data_in) +{ +} + + +colvarparse::read_block::~read_block() +{} + + std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) { size_t start_pos = is.tellg(); @@ -856,7 +867,9 @@ std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) } if (next != "{") { - (*rb.data) = next; + if (rb.data) { + *(rb.data) = next; + } return is; } @@ -870,9 +883,15 @@ std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) br_old = br; br++; } - if (brace_count) (*rb.data).append(line + "\n"); + if (brace_count) { + if (rb.data) { + (rb.data)->append(line + "\n"); + } + } else { - (*rb.data).append(line, 0, br_old); + if (rb.data) { + (rb.data)->append(line, 0, br_old); + } break; } } diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index f43f6527c8..b7d42fdffa 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -272,14 +272,18 @@ public: /// skipping other blocks class read_block { - std::string const key; + /// The keyword that identifies the block + std::string const key; + + /// Where to keep the data (may be NULL) std::string * const data; public: - inline read_block(std::string const &key_in, std::string &data_in) - : key(key_in), data(&data_in) - {} - inline ~read_block() {} + + read_block(std::string const &key_in, std::string *data_in = NULL); + + ~read_block(); + friend std::istream & operator >> (std::istream &is, read_block const &rb); }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index aa985bedd8..cc8744d62b 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2020-01-27" +#define COLVARS_VERSION "2020-02-25" #endif diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp index 2129461c9a..dabb0bf923 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.cpp +++ b/src/USER-COLVARS/colvarproxy_lammps.cpp @@ -160,14 +160,20 @@ void colvarproxy_lammps::init(const char *conf_file) } } -void colvarproxy_lammps::add_config_file(const char *conf_file) +int colvarproxy_lammps::add_config_file(const char *conf_file) { - colvars->read_config_file(conf_file); + return colvars->read_config_file(conf_file); } -void colvarproxy_lammps::add_config_string(const std::string &conf) +int colvarproxy_lammps::add_config_string(const std::string &conf) { - colvars->read_config_string(conf); + return colvars->read_config_string(conf); +} + +int colvarproxy_lammps::read_state_file(char const *state_filename) +{ + input_prefix() = std::string(state_filename); + return colvars->setup_input(); } colvarproxy_lammps::~colvarproxy_lammps() diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h index 29ba5023ed..95e7d4fb32 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.h +++ b/src/USER-COLVARS/colvarproxy_lammps.h @@ -86,10 +86,13 @@ class colvarproxy_lammps : public colvarproxy { void write_output_files(); // read additional config from file - void add_config_file(char const *config_filename); + int add_config_file(char const *config_filename); // read additional config from string - void add_config_string(const std::string &config); + int add_config_string(const std::string &config); + + // load a state file + int read_state_file(char const *state_filename); // Request to set the units used internally by Colvars int set_unit_system(std::string const &units_in, bool check_only); diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index 9863e8c20f..7ce2a93680 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -502,7 +502,7 @@ int FixColvars::modify_param(int narg, char **arg) if (me == 0) { if (! proxy) error->one(FLERR,"Cannot use fix_modify before initialization"); - proxy->add_config_file(arg[1]); + return proxy->add_config_file(arg[1]) == COLVARS_OK ? 0 : 2; } return 2; } else if (strcmp(arg[0],"config") == 0) { @@ -510,8 +510,16 @@ int FixColvars::modify_param(int narg, char **arg) if (me == 0) { if (! proxy) error->one(FLERR,"Cannot use fix_modify before initialization"); - std::string conf(arg[1]); - proxy->add_config_string(conf); + std::string const conf(arg[1]); + return proxy->add_config_string(conf) == COLVARS_OK ? 0 : 2; + } + return 2; + } else if (strcmp(arg[0],"load") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (me == 0) { + if (! proxy) + error->one(FLERR,"Cannot use fix_modify before initialization"); + return proxy->read_state_file(arg[1]) == COLVARS_OK ? 0 : 2; } return 2; } From 19d334908b8b671402d8e5d4e8b43439c6f451ea Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Feb 2020 17:39:57 +0100 Subject: [PATCH 159/187] replace raw html with embedded math expressions and fix related issues --- doc/src/fix_msst.rst | 28 ++++++------ doc/src/fix_qbmsst.rst | 83 ++++++++++++++++++------------------ doc/src/fix_qtb.rst | 97 +++++++++++++++++++++--------------------- doc/src/pair_comb.rst | 4 +- 4 files changed, 108 insertions(+), 104 deletions(-) diff --git a/doc/src/fix_msst.rst b/doc/src/fix_msst.rst index 36f2bd2ae0..80bfaf24bd 100644 --- a/doc/src/fix_msst.rst +++ b/doc/src/fix_msst.rst @@ -35,7 +35,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5 fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4 v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01 @@ -101,16 +101,17 @@ timestep. To do this, the fix creates its own computes of style "temp" "pressure", and "pe", as if these commands had been issued: -.. parsed-literal:: +.. code-block:: LAMMPS compute fix-ID_MSST_temp all temp compute fix-ID_MSST_press all pressure fix-ID_MSST_temp compute fix-ID_MSST_pe all pe -See the :doc:`compute temp ` and :doc:`compute pressure ` commands for details. Note that the -IDs of the new computes are the fix-ID + "_MSST\_temp`or `_ -or "_MSST\_pe". The group for the new computes is "all". +See the :doc:`compute temp ` and :doc:`compute pressure +` commands for details. Note that the IDs of the +new computes are the fix-ID + "_MSST\_temp" or "MSST\_press" or +"_MSST\_pe". The group for the new computes is "all". ---------- @@ -132,9 +133,10 @@ timestepping. DFTB+ will communicate its info to LAMMPS via that fix. **Restart, fix\_modify, output, run start/stop, minimize info:** -This fix writes the state of all internal variables to :doc:`binary restart files `. See the :doc:`read_restart ` command -for info on how to re-specify a fix in an input script that reads a -restart file, so that the operation of the fix continues in an +This fix writes the state of all internal variables to :doc:`binary +restart files `. See the :doc:`read_restart ` +command for info on how to re-specify a fix in an input script that +reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. The progress of the MSST can be monitored by printing the global @@ -161,7 +163,7 @@ To print these quantities to the log file with descriptive column headers, the following LAMMPS commands are suggested: -.. parsed-literal:: +.. code-block:: LAMMPS fix msst all msst z fix_modify msst energy yes @@ -172,15 +174,17 @@ headers, the following LAMMPS commands are suggested: thermo_style custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst These fixes compute a global scalar and a global vector of 4 -quantities, which can be accessed by various :doc:`output commands `. The scalar values calculated by this fix -are "extensive"; the vector values are "intensive". +quantities, which can be accessed by various :doc:`output commands +`. The scalar values calculated by this fix are +"extensive"; the vector values are "intensive". Restrictions """""""""""" This fix style is part of the SHOCK package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. All cell dimensions must be periodic. This fix can not be used with a triclinic cell. The MSST fix has been tested only for the group-ID diff --git a/doc/src/fix_qbmsst.rst b/doc/src/fix_qbmsst.rst index 282fe8487b..fac772686c 100644 --- a/doc/src/fix_qbmsst.rst +++ b/doc/src/fix_qbmsst.rst @@ -26,7 +26,7 @@ Syntax *v0* value = initial simulation cell volume in the shock equations (distance\^3 units) *e0* value = initial total energy (energy units) *tscale* value = reduction in initial temperature (unitless fraction between 0.0 and 1.0) - *damp* value = damping parameter (time units) inverse of friction γ + *damp* value = damping parameter (time units) inverse of friction *gamma* *seed* value = random number seed (positive integer) *f_max* value = upper cutoff frequency of the vibration spectrum (1/time units) *N_f* value = number of frequency bins (positive integer) @@ -40,44 +40,47 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS - fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units) - fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units) + # (liquid methane modeled with the REAX force field, real units) + fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 + # (quartz modeled with the BKS force field, metal units) + fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 Two example input scripts are given, including shocked -:math:`\alpha-\mathrm{quartz}` and shocked liquid methane. -The input script first equilibrate an initial state with the quantum -thermal bath at the target temperature and then apply the qbmsst to -simulate shock compression with quantum nuclear correction. The -following two figures plot related quantities for shocked alpha quartz. +:math:`\alpha\textrm{-quartz}` and shocked liquid methane. The input +script first equilibrates an initial state with the quantum thermal +bath at the target temperature and then applies *fix qbmsst* to simulate +shock compression with quantum nuclear correction. The following two +figures plot relevant quantities for shocked +:math:`\alpha\textrm{-quartz}`. .. image:: JPG/qbmsst_init.jpg :align: center -Figure 1. Classical temperature Tcl = ∑ -mivi2/3NkB vs. time -for coupling the alpha quartz initial state with the quantum thermal -bath at target quantum temperature Tqm = 300 K. The -NpH ensemble is used for time integration while QTB provides the -colored random force. Tcl converges at the timescale -of *damp* which is set to be 1 ps. +Figure 1. Classical temperature +:math:`T_{cl} = \sum \frac{m_iv_i^2}{3Nk_B}` vs. time for coupling the +:math:`\alpha\textrm{-quartz}` initial state with the quantum thermal +bath at target quantum temperature :math:`T^{qm} = 300 K`. The NpH +ensemble is used for time integration while QTB provides the colored +random force. :math:`T^{cl}` converges at the timescale of *damp* +which is set to be 1 ps. .. image:: JPG/qbmsst_shock.jpg :align: center Figure 2. Quantum temperature and pressure vs. time for simulating -shocked alpha quartz with the QBMSST. The shock propagates along the z -direction. Restart of the QBMSST command is demonstrated in the -example input script. Thermodynamic quantities stay continuous before -and after the restart. +shocked :math:`\alpha\textrm{-quartz}` with *fix qbmsst*\. The shock +propagates along the z direction. Restart of the *fix qbmsst* command +is demonstrated in the example input script. Thermodynamic quantities +stay continuous before and after the restart. Description """"""""""" This command performs the Quantum-Bath coupled Multi-Scale Shock Technique (QBMSST) integration. See :ref:`(Qi) ` for a detailed -description of this method. The QBMSST provides description of the +description of this method. QBMSST provides description of the thermodynamics and kinetics of shock processes while incorporating quantum nuclear effects. The *shockvel* setting determines the steady shock velocity that will be simulated along direction *dir*\ . @@ -107,14 +110,14 @@ in the command :doc:`fix msst `. The values of *e0*\ , *p0*\ , or parameter of *damp*\ , *f\_max*, and *N\_f* are described in the command :doc:`fix qtb `. -The fix qbmsst command couples the shock system to a quantum thermal +The *fix qbmsst* command couples the shock system to a quantum thermal bath with a rate that is proportional to the change of the total -energy of the shock system, etot - etot0. -Here etot consists of both the system energy and a thermal -term, see :ref:`(Qi) `, and etot0 = *e0* is the +energy of the shock system, :math:`E^{tot} - E^{tot}_0`. +Here :math:`E^{etot}` consists of both the system energy and a thermal +term, see :ref:`(Qi) `, and :math:`E^{tot}_0 = e0` is the initial total energy. -The *eta* (η) parameter is a unitless coupling constant +The *eta* (:math:`\eta`) parameter is a unitless coupling constant between the shock system and the quantum thermal bath. A small *eta* value cannot adjust the quantum temperature fast enough during the temperature ramping period of shock compression while large *eta* @@ -123,21 +126,18 @@ leads to big temperature oscillation. A value of *eta* between 0.3 and compression. We observe that different values of *eta* lead to almost the same final thermodynamic state behind the shock, as expected. -The quantum temperature is updated every *beta* (β) steps +The quantum temperature is updated every *beta* (:math:`\beta`) steps with an integration time interval *beta* times longer than the -simulation time step. In that case, etot is taken as its +simulation time step. In that case, :math:`E^{tot}` is taken as its average over the past *beta* steps. The temperature of the quantum -thermal bath Tqm changes dynamically according to -the following equation where Δt is the MD time step and -γ is the friction constant which is equal to the inverse +thermal bath :math:`T^{qm}` changes dynamically according to +the following equation where :math:`\Delta_t` is the MD time step and +:math:`\gamma` is the friction constant which is equal to the inverse of the *damp* parameter. -.. raw:: html +.. math:: -
    dTqm/dt = - γη∑βl = - 1[etot(t-lΔt)-etot0]/3βNkB -
    + \frac{dT^{qm}}{dt} = \gamma\eta\sum^\beta_{l=1}\frac{E^{tot}(t-l\Delta t) - E^{tot}_0}{3\beta N k_B} The parameter *T\_init* is the initial temperature of the quantum thermal bath and the system before shock loading. @@ -172,12 +172,12 @@ vector contains five values in this order: 2. *drayleigh* is the departure from the Rayleigh line (pressure units). 3. *lagrangian\_speed* is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units). 4. *lagrangian\_position* is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front. -5. *quantum\_temperature* is the temperature of the quantum thermal bath Tqm. +5. *quantum\_temperature* is the temperature of the quantum thermal bath :math:`T^{qm}`. To print these quantities to the log file with descriptive column headers, the following LAMMPS commands are suggested. Here the :doc:`fix_modify ` energy command is also enabled to allow -the thermo keyword *etotal* to print the quantity etot. See +the thermo keyword *etotal* to print the quantity :math:`E^{tot}`. See also the :doc:`thermo_style ` command. @@ -193,10 +193,11 @@ also the :doc:`thermo_style ` command. thermo_style custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id The global scalar under the entry f\_fix\_id is the quantity of thermo -energy as an extra part of etot. This global scalar and the -vector of 5 quantities can be accessed by various :doc:`output commands `. It is worth noting that the temp keyword +energy as an extra part of :math:`E^{tot}`. This global scalar and the +vector of 5 quantities can be accessed by various :doc:`output commands `. +It is worth noting that the temp keyword under the :doc:`thermo_style ` command print the -instantaneous classical temperature Tcl as described +instantaneous classical temperature :math:`T^{cl}` as described in the command :doc:`fix qtb `. diff --git a/doc/src/fix_qtb.rst b/doc/src/fix_qtb.rst index 235c28ca19..7242d0739b 100644 --- a/doc/src/fix_qtb.rst +++ b/doc/src/fix_qtb.rst @@ -19,7 +19,7 @@ Syntax .. parsed-literal:: *temp* value = target quantum temperature (temperature units) - *damp* value = damping parameter (time units) inverse of friction &gamma; + *damp* value = damping parameter (time units) inverse of friction *gamma* *seed* value = random number seed (positive integer) *f_max* value = upper cutoff frequency of the vibration spectrum (1/time units) *N_f* value = number of frequency bins (positive integer) @@ -30,12 +30,14 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS + # (liquid methane modeled with the REAX force field, real units) fix 1 all nve - fix 1 all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 100 (liquid methane modeled with the REAX force field, real units) + fix 1 all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 100 + # (quartz modeled with the BKS force field, metal units) fix 2 all nph iso 1.01325 1.01325 1 - fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 (quartz modeled with the BKS force field, metal units) + fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 Description """"""""""" @@ -56,61 +58,54 @@ atoms and thus higher classical limits. The equation of motion implemented by this command follows a Langevin form: -.. raw:: html +.. math:: -
    miai = fi - + Ri - - miγvi.
    + m_i a_i = f_i + R_i - m_i\gamma v_i -Here mi, ai, fi -, Ri, γ and vi -represent mass, acceleration, force exerted by all other atoms, random +Here :math:`m_i, a_i, f_i, R_i, \gamma, \textrm{and} v_i` +represent in this order mass, acceleration, force exerted by all other atoms, random force, frictional coefficient (the inverse of damping parameter damp), -and velocity. The random force Ri is "colored" so -that any vibrational mode with frequency ω will have a -temperature-sensitive energy θ(ω,T) which +and velocity. The random force :math:`R_i` is "colored" so +that any vibrational mode with frequency :math:`\omega` will have a +temperature-sensitive energy :math:`\theta(\omega,T)` which resembles the energy expectation for a quantum harmonic oscillator with the same natural frequency: -.. raw:: html -     +.. math:: + + \theta(\omega T) = \frac{\hbar}{2} + \hbar\omega \left[\exp(\frac{\hbar\omega}{k_B T})-1 \right]^{-1} To efficiently generate the random forces, we employ the method of :ref:`(Barrat) `, that circumvents the need to generate all random forces for all times before the simulation. The memory requirement of this approach is less demanding and independent -of the simulation duration. Since the total random force Rtot +of the simulation duration. Since the total random force :math:`R_{tot}` does not necessarily vanish for a finite number of atoms, -Ri is replaced by Ri - Rtot/Ntot +:math:`R_i` is replaced by :math:`R_i - \frac{R_{tot}}{N_{tot}}` to avoid collective motion of the system. The *temp* parameter sets the target quantum temperature. LAMMPS will still have an output temperature in its thermo style. That is the -instantaneous classical temperature Tcl derived from +instantaneous classical temperature :math:`T^{cl}` derived from the atom velocities at thermal equilibrium. A non-zero -Tcl will be present even when the quantum +:math:`T^{cl}` will be present even when the quantum temperature approaches zero. This is associated with zero-point energy at low temperatures. -.. raw:: html +.. math:: -
    Tcl = ∑ - mivi2/3NkB -
    + T^{cl} = \sum \frac{m_i v_i^2}{3 N k_B} The *damp* parameter is specified in time units, and it equals the -inverse of the frictional coefficient γ. γ +inverse of the frictional coefficient :math:`\gamma`. :math:`\gamma` should be as small as possible but slightly larger than the timescale of anharmonic coupling in the system which is about 10 ps to 100 -ps. When γ is too large, it gives an energy spectrum that -differs from the desired Bose-Einstein spectrum. When γ +ps. When :math:`\gamma` is too large, it gives an energy spectrum that +differs from the desired Bose-Einstein spectrum. When :math:`\gamma` is too small, the quantum thermal bath coupling to the system will be less significant than anharmonic effects, reducing to a classical -limit. We find that setting γ between 5 THz and 1 THz +limit. We find that setting :math:`\gamma` between 5 THz and 1 THz could be appropriate depending on the system. The random number *seed* is a positive integer used to initiate a @@ -121,23 +116,22 @@ runs on different numbers of processors. The *f\_max* parameter truncate the noise frequency domain so that vibrational modes with frequencies higher than *f\_max* will not be -modulated. If we denote Δt as the time interval for the +modulated. If we denote :math:`\Delta t` as the time interval for the MD integration, *f\_max* is always reset by the code to make -α = (int)(2*f\_max*Δt)-1 a +:math:`\alpha = (int)(2` *f\_max* :math:`\Delta t)^{-1}` a positive integer and print out relative information. An appropriate -value for the cutoff frequency *f\_max* would be around 2~3 -fD, where fD is the Debye -frequency. +value for the cutoff frequency *f\_max* would be around 2~3 :math:`f_D`, +where :math:`f_D` is the Debye frequency. The *N\_f* parameter is the frequency grid size, the number of points from 0 to *f\_max* in the frequency domain that will be -sampled. 3×2 *N\_f* per-atom random numbers are required +sampled. 3*2\ *N\_f* per-atom random numbers are required in the random force generation and there could be as many atoms as in the whole simulation that can migrate into every individual processor. A larger *N\_f* provides a more accurate sampling of the spectrum while consumes more memory. With fixed *f\_max* and -γ, *N\_f* should be big enough to converge the classical -temperature Tcl as a function of target quantum bath +:math:`\gamma`, *N\_f* should be big enough to converge the classical +temperature :math:`T^{cl}` as a function of target quantum bath temperature. Memory usage per processor could be from 10 to 100 Mbytes. @@ -147,10 +141,12 @@ Mbytes. Nose/Hoover thermostatting AND time integration, this fix does NOT perform time integration. It only modifies forces to a colored thermostat. Thus you must use a separate time integration fix, like - :doc:`fix nve ` or :doc:`fix nph ` to actually update the - velocities and positions of atoms (as shown in the - examples). Likewise, this fix should not normally be used with other - fixes or commands that also specify system temperatures , e.g. :doc:`fix nvt ` and :doc:`fix temp/rescale `. + :doc:`fix nve ` or :doc:`fix nph ` to actually + update the velocities and positions of atoms (as shown in the + examples). Likewise, this fix should not normally be used with + other fixes or commands that also specify system temperatures , + e.g. :doc:`fix nvt ` and :doc:`fix temp/rescale + `. ---------- @@ -158,10 +154,11 @@ Mbytes. **Restart, fix\_modify, output, run start/stop, minimizie info:** -No information about this fix is written to :doc:`binary restart files `. Because the state of the random number generator -is not saved in restart files, this means you cannot do "exact" -restarts with this fix. However, in a statistical sense, a restarted -simulation should produce similar behaviors of the system. +No information about this fix is written to :doc:`binary restart files +`. Because the state of the random number generator is not +saved in restart files, this means you cannot do "exact" restarts with +this fix. However, in a statistical sense, a restarted simulation +should produce similar behaviors of the system. This fix is not invoked during :doc:`energy minimization `. @@ -174,7 +171,8 @@ Restrictions This fix style is part of the USER-QTB package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. ---------- @@ -183,7 +181,8 @@ LAMMPS was built with that package. See the :doc:`Build package ` Related commands """""""""""""""" -:doc:`fix nve `, :doc:`fix nph `, :doc:`fix langevin `, :doc:`fix qbmsst ` +:doc:`fix nve `, :doc:`fix nph `, +:doc:`fix langevin `, :doc:`fix qbmsst ` ---------- diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index f7fe3dc55a..b893f56502 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -45,8 +45,8 @@ Description Style *comb* computes the second-generation variable charge COMB (Charge-Optimized Many-Body) potential. Style *comb3* computes the third-generation COMB potential. These COMB potentials are described -in :ref:`(COMB) ` and :ref:`(COMB3) `. Briefly, the total energy -*ET* of a system of atoms is given by +in :ref:`(COMB) ` and :ref:`(COMB3) `. Briefly, the +total energy :math:`E_T` of a system of atoms is given by .. math:: From 71c11c32e340477fbdfbc1a92469f6036dcc734b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Feb 2020 18:00:43 +0100 Subject: [PATCH 160/187] replace more raw html code and add syntax highlighting --- doc/src/Manual.rst | 4 ---- doc/src/dump_image.rst | 47 +++++++++++------------------------------- 2 files changed, 12 insertions(+), 39 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index e74f0d9a6d..08cfa862ab 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -78,7 +78,3 @@ Indices and tables * :ref:`genindex` * :ref:`search` - -.. raw:: html - - diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 60e6bf52ea..e7e6f0ee44 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -89,7 +89,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS dump d0 all image 100 dump.\*.jpg type type dump d1 mobile image 500 snap.\*.png element element ssao yes 4539 0.6 @@ -121,19 +121,12 @@ script to generate the images/movie. Here are two sample images, rendered as 1024x1024 JPEG files. Click to see the full-size images: -.. raw:: html - -
    - .. image:: JPG/dump1_small.jpg :target: JPG/dump1.jpg - + :width: 48% .. image:: JPG/dump2_small.jpg :target: JPG/dump2.jpg - -.. raw:: html - -
    + :width: 48% Only atoms in the specified group are rendered in the image. The :doc:`dump_modify region and thresh ` commands can also @@ -235,8 +228,6 @@ the `AtomEye `_ visualization package. .. _atomeye: http://mt.seas.upenn.edu/Archive/Graphics/A - - If other atom attributes are used for the *color* or *diameter* settings, they are interpreted in the following way. @@ -258,20 +249,16 @@ drawn. Note that finite-size spherical particles, as defined by :doc:`atom_style sphere ` define a per-particle radius or diameter, which can be used as the *diameter* setting. - ---------- - The various keywords listed above control how the image is rendered. As listed below, all of the keywords have defaults, most of which you will likely not need to change. The :doc:`dump modify ` also has options specific to the dump image style, particularly for assigning colors to atoms, bonds, and other image features. - ---------- - The *atom* keyword allow you to turn off the drawing of all atoms, if the specified value is *no*\ . Note that this will not turn off the drawing of particles that are represented as lines, triangles, or @@ -283,10 +270,8 @@ set a single numeric *size*\ . All atoms will be drawn with that diameter, e.g. 1.5, which is in whatever distance :doc:`units ` the input script defines, e.g. Angstroms. - ---------- - The *bond* keyword allows to you to alter how bonds are drawn. A bond is only drawn if both atoms in the bond are being drawn due to being in the specified group and due to other selection criteria @@ -329,10 +314,8 @@ If *type* is specified for the *width* value then the diameter of each bond is determined by its bond type. By default all types have diameter 0.5. This mapping can be changed by the :doc:`dump_modify bdiam ` command. - ---------- - The *line* keyword can be used when :doc:`atom_style line ` is used to define particles as line segments, and will draw them as lines. If this keyword is not used, such particles will be drawn as @@ -586,10 +569,10 @@ MPEG or other movie file you can use: * a) Use the ImageMagick convert program. - .. parsed-literal:: + .. code-block:: bash - % convert \*.jpg foo.gif - % convert -loop 1 \*.ppm foo.mpg + % convert *.jpg foo.gif + % convert -loop 1 *.ppm foo.mpg Animated GIF files from ImageMagick are not optimized. You can use @@ -614,18 +597,15 @@ MPEG or other movie file you can use: allows extremely flexible encoding and decoding of movies. - .. parsed-literal:: + .. code-block:: bash - cat snap.\*.jpg \| ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v - cat snap.\*.ppm \| ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi + cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v + cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi Front ends for FFmpeg exist for multiple platforms. For more information see the `FFmpeg homepage `_ - - - ---------- @@ -640,7 +620,7 @@ Play the movie: movie. Both are available for multiple OSes and support a large variety of file formats and decoders. - .. parsed-literal:: + .. code-block:: bash % mplayer foo.mpg % ffplay bar.avi @@ -649,9 +629,9 @@ Play the movie: `animate tool `_, which works directly on a series of image files. - .. parsed-literal:: + .. code-block:: python - a = animate("foo\*.jpg") + a = animate("foo*.jpg") * d) QuickTime and other Windows- or MacOS-based media players can obviously play movie files directly. Similarly for corresponding tools @@ -660,11 +640,8 @@ Play the movie: additional libraries, purchasing a license, or may not be supported. - - ---------- - See the :doc:`Modify ` doc page for information on how to add new compute and fix styles to LAMMPS to calculate per-atom quantities which could then be output into dump files. From f02b2485fa58044e030f30466d3bad6d0753fce0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Feb 2020 18:51:52 +0100 Subject: [PATCH 161/187] tweak command overview table width so it is readable in PDF --- doc/src/Commands_all.rst | 2 +- doc/src/Commands_compute.rst | 2 +- doc/src/Commands_fix.rst | 2 +- doc/src/Commands_pair.rst | 6 ++++-- 4 files changed, 7 insertions(+), 5 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 721c5ece37..36ae112527 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -17,7 +17,7 @@ General commands An alphabetic list of all general LAMMPS commands. .. table_from_list:: - :columns: 6 + :columns: 5 * :doc:`angle_coeff ` * :doc:`angle_style ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index ad5e4f10bf..13336fa89b 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -20,7 +20,7 @@ additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. .. table_from_list:: - :columns: 6 + :columns: 5 * :doc:`ackland/atom ` * :doc:`adf ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 0b6b892b9d..0ee7381617 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -20,7 +20,7 @@ parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. .. table_from_list:: - :columns: 6 + :columns: 5 * :doc:`adapt ` * :doc:`adapt/fep ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 28f50bfd8e..10873f1203 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -26,6 +26,10 @@ OPT. * :doc:`zero ` * :doc:`hybrid (k) ` * :doc:`hybrid/overlay (k) ` + * :doc:`kim ` + * :doc:`list ` + * + * * * * @@ -108,14 +112,12 @@ OPT. * :doc:`hbond/dreiding/lj (o) ` * :doc:`hbond/dreiding/morse (o) ` * :doc:`ilp/graphene/hbn ` - * :doc:`kim ` * :doc:`kolmogorov/crespi/full ` * :doc:`kolmogorov/crespi/z ` * :doc:`lcbop ` * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` * :doc:`line/lj ` - * :doc:`list ` * :doc:`lj/charmm/coul/charmm (iko) ` * :doc:`lj/charmm/coul/charmm/implicit (ko) ` * :doc:`lj/charmm/coul/long (gikot) ` From e6c9efe6bf07b819525d5d9365c75521e2ec1fe7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Feb 2020 18:52:13 +0100 Subject: [PATCH 162/187] convert lists to tables for more compact presentation --- doc/src/Commands_category.rst | 224 +++++++++++++++++++--------------- 1 file changed, 126 insertions(+), 98 deletions(-) diff --git a/doc/src/Commands_category.rst b/doc/src/Commands_category.rst index 00d06fed47..da40ada999 100644 --- a/doc/src/Commands_category.rst +++ b/doc/src/Commands_category.rst @@ -9,133 +9,161 @@ have their own pages where they are listed alphabetically. Initialization: ------------------------------ -* :doc:`newton `, -* :doc:`package `, -* :doc:`processors `, -* :doc:`suffix `, -* :doc:`units ` +.. table_from_list:: + :columns: 5 + + * :doc:`newton ` + * :doc:`package ` + * :doc:`processors ` + * :doc:`suffix ` + * :doc:`units ` Setup simulation box: ------------------------------ -* :doc:`boundary `, -* :doc:`box `, -* :doc:`change_box `, -* :doc:`create_box `, -* :doc:`dimension `, -* :doc:`lattice `, -* :doc:`region ` +.. table_from_list:: + :columns: 4 + + * :doc:`boundary ` + * :doc:`box ` + * :doc:`change_box ` + * :doc:`create_box ` + * :doc:`dimension ` + * :doc:`lattice ` + * :doc:`region ` Setup atoms: ------------------------------ -* :doc:`atom_modify `, -* :doc:`atom_style `, -* :doc:`balance `, -* :doc:`create_atoms `, -* :doc:`create_bonds `, -* :doc:`delete_atoms `, -* :doc:`delete_bonds `, -* :doc:`displace_atoms `, -* :doc:`group `, -* :doc:`mass `, -* :doc:`molecule `, -* :doc:`read_data `, -* :doc:`read_dump `, -* :doc:`read_restart `, -* :doc:`replicate `, -* :doc:`set `, -* :doc:`velocity ` +.. table_from_list:: + :columns: 4 + + * :doc:`atom_modify ` + * :doc:`atom_style ` + * :doc:`balance ` + * :doc:`create_atoms ` + * :doc:`create_bonds ` + * :doc:`delete_atoms ` + * :doc:`delete_bonds ` + * :doc:`displace_atoms ` + * :doc:`group ` + * :doc:`mass ` + * :doc:`molecule ` + * :doc:`read_data ` + * :doc:`read_dump ` + * :doc:`read_restart ` + * :doc:`replicate ` + * :doc:`set ` + * :doc:`velocity ` Force fields: ------------------------------ -* :doc:`angle_coeff `, -* :doc:`angle_style `, -* :doc:`bond_coeff `, -* :doc:`bond_style `, -* :doc:`bond_write `, -* :doc:`dielectric `, -* :doc:`dihedral_coeff `, -* :doc:`dihedral_style `, -* :doc:`improper_coeff `, -* :doc:`improper_style `, -* :doc:`kspace_modify `, -* :doc:`kspace_style `, -* :doc:`pair_coeff `, -* :doc:`pair_modify `, -* :doc:`pair_style `, -* :doc:`pair_write `, -* :doc:`special_bonds ` +.. table_from_list:: + :columns: 4 + + * :doc:`angle_coeff ` + * :doc:`angle_style ` + * :doc:`bond_coeff ` + * :doc:`bond_style ` + * :doc:`bond_write ` + * :doc:`dielectric ` + * :doc:`dihedral_coeff ` + * :doc:`dihedral_style ` + * :doc:`improper_coeff ` + * :doc:`improper_style ` + * :doc:`kspace_modify ` + * :doc:`kspace_style ` + * :doc:`pair_coeff ` + * :doc:`pair_modify ` + * :doc:`pair_style ` + * :doc:`pair_write ` + * :doc:`special_bonds ` Settings: ------------------------------ -* :doc:`comm_modify `, -* :doc:`comm_style `, -* :doc:`info `, -* :doc:`min_modify `, -* :doc:`min_style `, -* :doc:`neigh_modify `, -* :doc:`neighbor `, -* :doc:`partition `, -* :doc:`reset_timestep `, -* :doc:`run_style `, -* :doc:`timer `, -* :doc:`timestep ` +.. table_from_list:: + :columns: 4 + + * :doc:`comm_modify ` + * :doc:`comm_style ` + * :doc:`info ` + * :doc:`min_modify ` + * :doc:`min_style ` + * :doc:`neigh_modify ` + * :doc:`neighbor ` + * :doc:`partition ` + * :doc:`reset_timestep ` + * :doc:`run_style ` + * :doc:`timer ` + * :doc:`timestep ` Operations within timestepping (fixes) and diagnostics (computes): ------------------------------------------------------------------------------------------ -* :doc:`compute `, -* :doc:`compute_modify `, -* :doc:`fix `, -* :doc:`fix_modify `, -* :doc:`uncompute `, -* :doc:`unfix ` +.. table_from_list:: + :columns: 4 + + * :doc:`compute ` + * :doc:`compute_modify ` + * :doc:`fix ` + * :doc:`fix_modify ` + * :doc:`uncompute ` + * :doc:`unfix ` Output: ------------------------------ -* :doc:`dump image `, -* :doc:`dump movie `, -* :doc:`dump `, -* :doc:`dump_modify `, -* :doc:`restart `, -* :doc:`thermo `, -* :doc:`thermo_modify `, -* :doc:`thermo_style `, -* :doc:`undump `, -* :doc:`write_coeff `, -* :doc:`write_data `, -* :doc:`write_dump `, -* :doc:`write_restart ` +.. table_from_list:: + :columns: 4 + + * :doc:`dump image ` + * :doc:`dump movie ` + * :doc:`dump ` + * :doc:`dump_modify ` + * :doc:`restart ` + * :doc:`thermo ` + * :doc:`thermo_modify ` + * :doc:`thermo_style ` + * :doc:`undump ` + * :doc:`write_coeff ` + * :doc:`write_data ` + * :doc:`write_dump ` + * :doc:`write_restart ` Actions: ------------------------------ -* :doc:`minimize `, -* :doc:`neb `, -* :doc:`neb_spin `, -* :doc:`prd `, -* :doc:`rerun `, -* :doc:`run `, -* :doc:`tad `, -* :doc:`temper ` +.. table_from_list:: + :columns: 6 + + * :doc:`minimize ` + * :doc:`neb ` + * :doc:`neb_spin ` + * :doc:`prd ` + * :doc:`rerun ` + * :doc:`run ` + * :doc:`tad ` + * :doc:`temper ` Input script control: ------------------------------ -* :doc:`clear `, -* :doc:`echo `, -* :doc:`if `, -* :doc:`include `, -* :doc:`jump `, -* :doc:`label
    θ(ω,T) = - ℏω/2 + - ℏω[exp(ℏω/kBT)-1]-1 -

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-\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue} -\usepackage[all]{hypcap} -\newcommand{\red}{\color{red}} -\newcommand{\blue}{\color{blue}} -\definecolor{green}{rgb}{0,0.5,0} -\newcommand{\green}{\color{green}} -\newcommand{\white}{\color{white}} -%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}} -\thickmuskip=0.5\thickmuskip %shorter spaces in math - -\begin{document} -\begingroup -\Large -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt] - V_{ij} & = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\[15pt] - {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + - 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 -\end{eqnarray*} -\endgroup -\end{document} diff --git a/doc/src/Eqs/pair_coulgauss.jpg b/doc/src/Eqs/pair_coulgauss.jpg deleted file mode 100644 index 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- -\begin{eqnarray*} -E_{LJ} & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] \\ -E_{qq} & = & \frac{q_i q_j}{r} \\ -E_{qp} & = & \frac{q}{r^3} (p \bullet \vec{r}) \\ -E_{pp} & = & \frac{1}{r^3} (\vec{p_i} \bullet \vec{p_j}) - - \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r}) -\end{eqnarray*} - -\begin{eqnarray*} -F_{qq} & = & \frac{q_i q_j}{r^3} \vec{r} \\ -F_{qp} & = & -\frac{q}{r^3} \vec{p} + \frac{3q}{r^5} - (\vec{p} \bullet \vec{r}) \vec{r} \\ -F_{pp} & = & \frac{3}{r^5} (\vec{p_i} \bullet \vec{p_j}) \vec{r} - - \frac{15}{r^7} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r}) \vec{r} + - \frac{3}{r^5} \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + - (\vec{p_i} \bullet \vec{r}) \vec{p_j} \right] -\end{eqnarray*} - -\begin{eqnarray*} -T_{pq} = T_{ij} & = & \frac{q_j}{r^3} (\vec{p_i} \times \vec{r}) \\ -T_{qp} = T_{ji} & = & - \frac{q_i}{r^3} (\vec{p_j} \times \vec{r}) \\ -T_{pp} = T_{ij} & = & -\frac{1}{r^3} (\vec{p_i} \times \vec{p_j}) + - \frac{3}{r^5} (\vec{p_j} \bullet \vec{r}) - (\vec{p_i} \times \vec{r}) \\ -T_{pp} = T_{ji} & = & -\frac{1}{r^3} (\vec{p_j} \times \vec{p_i}) + - \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) \\ -\end{eqnarray*} - -\end{document} - - diff --git a/doc/src/Eqs/pair_dipole_sf.jpg b/doc/src/Eqs/pair_dipole_sf.jpg deleted file mode 100644 index c591534550cf5c6a437f1fedf8ad695b6b4f7eb8..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 93270 zcmdS9cT`i~w=Wu`DjlSTUR6Txp^G$8P?Q#$5UO;7^d>4jp$SL_0Z}3J7CKTwuL7Z$ z(0lLY@;&dId(ZEUamP9Lz488dGh^(v_gH(Zl{MGgbFR;vpIglBJb>c4s)i~62L}hB ze)j|1P63nw__%m@c)0j?7kqqt0zwiZ!aE@+CcaNXNlryYNlr;gP0K__{g9D{l9HaC zo{^cEm6es6j)RMXg^P)WmF2b>Kum;-zzxO0p#qxQ!3(*>j0lNuX0$7f8d`IDHauboZ~SapA)1W z5^vbsb+}Xr@B&@oI3(FvjVw^3YF~DxU+1$r7vE8l`61|-`eFXdmK}fq2hYLjBi+>@ey?xHFCW{8PWib{x4LEgLg+>0Epz=vjJAjQK<2ye3|Y8;4zA91tJ`GQta0FqE}vxF07cuL&RI{`8$N6-%o4=8#8Di 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zVCj32cd^3utpYwJ5B4sU`{+6P)L~}H>HP|5UiZOzXm8Iwqnb`ui$8lgYf`e%mRg>Q z#RQ?1=|H(UKsA|QmjickoD9dPs|=gC4iF-X<{oc4g(>w7p6*U2>0_AlO)YR!)x2-G zf_uEp*t=#ezYH(JMvBsZwqzr3m>Snkl?EV9wW=K|h+up`)JHPO)?yLm!j5$&o$lCR z5Cc&R>l9SR2MGv~ypNXaB+a1*`(}6|+Umudl&sB0Feo{@5P#pkUsHF^ebxT9e5;gp ziQ-x(PnThCjnuVN!XGq)XwtS~ugtj`AKWN7=IB!+=koE}DJSP%om%7>?PNw!S`Md=bK50^oWx8`~yjdl%n{!RIs4y}XwD(_@ zo8Ek>5opZA=>xB8PO}m!-D*xVPjqs|SC8ko{q?8HzHp(kM&mn-Z(gI;7qg8gZh)g(D;CErD=JLQtuC_?v!hT3K#?$P r_c \\ - F_t &=& \mu k_n \delta_n - c_t v_t, \qquad \delta_n \le 0 \\ - &=& 0 \qquad \qquad \qquad \qquad \delta_n > 0 -\end{eqnarray*} - -\end{document} diff --git a/doc/src/pair_body_rounded_polygon.rst b/doc/src/pair_body_rounded_polygon.rst index 9a042b5b5a..3cfa73813d 100644 --- a/doc/src/pair_body_rounded_polygon.rst +++ b/doc/src/pair_body_rounded_polygon.rst @@ -1,16 +1,19 @@ -.. index:: pair\_style body/rounded/polygon +.. index:: pair_style body/rounded/polygon -pair\_style body/rounded/polygon command -======================================== +pair_style body/rounded/polygon command +======================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polygon c_n c_t mu delta_ua cutoff + +.. parsed-literal:: + c_n = normal damping coefficient c_t = tangential damping coefficient mu = normal friction coefficient during gross sliding @@ -21,10 +24,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polygon 20.0 5.0 0.0 1.0 0.5 - pair_coeff \* \* 100.0 1.0 + pair_coeff * * 100.0 1.0 pair_coeff 1 1 100.0 1.0 Description @@ -33,7 +36,8 @@ Description Style *body/rounded/polygon* is for use with 2d models of body particles of style *rounded/polygon*\ . It calculates pairwise body/body interactions which can include body particles modeled as -1-vertex circular disks with a specified diameter. See the :doc:`Howto body ` doc page for more details on using body +1-vertex circular disks with a specified diameter. See the +:doc:`Howto body ` doc page for more details on using body rounded/polygon particles. This pairwise interaction between rounded polygons is described in @@ -54,34 +58,44 @@ their respective rounded surfaces, not by the separation of the vertices and edges themselves. This means that the specified cutoff in the pair\_style command is the -cutoff distance, r\_c, for the surface separation, \delta\_n (see figure +cutoff distance, :math:`r_c`, for the surface separation, :math:`\delta_n` (see figure below). This is the distance at which two particles no longer -interact. If r\_c is specified as 0.0, then it is a contact-only +interact. If :math:`r_c` is specified as 0.0, then it is a contact-only interaction. I.e. the two particles must overlap in order to exert a -repulsive force on each other. If r\_c > 0.0, then the force between +repulsive force on each other. If :math:`r_c > 0.0`, then the force between two particles will be attractive for surface separations from 0 to -r\_c, and repulsive once the particles overlap. +:math:`r_c`, and repulsive once the particles overlap. Note that unlike for other pair styles, the specified cutoff is not the distance between the centers of two particles at which they stop interacting. This center-to-center distance depends on the shape and size of the two particles and their relative orientation. LAMMPS takes that into account when computing the surface separation distance -and applying the r\_c cutoff. +and applying the :math:`r_c` cutoff. The forces between vertex-vertex, vertex-edge, and edge-edge overlaps are given by: -.. image:: Eqs/pair_body_rounded.jpg - :align: center +.. math:: + + F_n &= \begin{cases} + k_n \delta_n - c_n v_n & \delta_n \le 0 \\ + -k_{na} \delta_n - c_n v_n & 0 < \delta_n \le r_c \\ + 0 & \delta_n > r_c \\ + \end{cases} \\ + F_t &= \begin{cases} + \mu k_n \delta_n - c_t v_t & \delta_n \le 0 \\ + 0 & \delta_n > 0 + \end{cases} .. image:: JPG/pair_body_rounded.jpg :align: center -Note that F\_n and F\_t are functions of the surface separation \delta\_n -= d - (R\_i + R\_j). In this model, when (R\_i + R\_j) < d < (R\_i + R\_j) -+ r\_c, that is, 0 < \delta\_n < r\_c, the cohesive region of the two -surfaces overlap and the two surfaces are attractive to each other. +Note that :math:`F_n` and :math:`F_t` are functions of the surface separation +:math:`\delta_n = d - (R_i + R_j)`. In this model, when +:math:`(R_i + R_j) < d < (R_i + R_j) + r_c`, that is, :math:`0 < \delta_n < r_c`, +the cohesive region of the two surfaces overlap and the two surfaces are +attractive to each other. In :ref:`Fraige `, the tangential friction force between two particles that are in contact is modeled differently prior to gross @@ -98,12 +112,12 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the data file read by the :doc:`read_data ` command: -* k\_n (energy/distance\^2 units) -* k\_na (energy/distance\^2 units) +* :math:`k_n` (energy/distance\^2 units) +* :math:`k_{na}` (energy/distance\^2 units) -Effectively, k\_n and k\_na are the slopes of the red lines in the plot -above for force versus surface separation, for \delta\_n < 0 and 0 < -\delta\_n < r\_c respectively. +Effectively, :math:`k_n` and :math:`k_na` are the slopes of the red lines in the plot +above for force versus surface separation, for :math:`\delta_n < 0` and +:math:`0 < \delta_n < r_c` respectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : @@ -120,7 +134,6 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - These pair styles are part of the BODY package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. From 7b32b1e595e2bfbb5350f28e615958cf384d56c5 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Feb 2020 09:52:06 +0100 Subject: [PATCH 037/187] Update pair_body_rounded_polyhedron docs --- doc/src/pair_body_rounded_polygon.rst | 2 +- doc/src/pair_body_rounded_polyhedron.rst | 55 +++++++++++++++--------- 2 files changed, 35 insertions(+), 22 deletions(-) diff --git a/doc/src/pair_body_rounded_polygon.rst b/doc/src/pair_body_rounded_polygon.rst index 3cfa73813d..652c618d4a 100644 --- a/doc/src/pair_body_rounded_polygon.rst +++ b/doc/src/pair_body_rounded_polygon.rst @@ -115,7 +115,7 @@ or in the data file read by the :doc:`read_data ` command: * :math:`k_n` (energy/distance\^2 units) * :math:`k_{na}` (energy/distance\^2 units) -Effectively, :math:`k_n` and :math:`k_na` are the slopes of the red lines in the plot +Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot above for force versus surface separation, for :math:`\delta_n < 0` and :math:`0 < \delta_n < r_c` respectively. diff --git a/doc/src/pair_body_rounded_polyhedron.rst b/doc/src/pair_body_rounded_polyhedron.rst index 23623a640e..20dbbafb13 100644 --- a/doc/src/pair_body_rounded_polyhedron.rst +++ b/doc/src/pair_body_rounded_polyhedron.rst @@ -1,16 +1,18 @@ -.. index:: pair\_style body/rounded/polyhedron +.. index:: pair_style body/rounded/polyhedron -pair\_style body/rounded/polyhedron command -=========================================== +pair_style body/rounded/polyhedron command +========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polyhedron c_n c_t mu delta_ua cutoff +.. parsed-literal:: + c_n = normal damping coefficient c_t = tangential damping coefficient mu = normal friction coefficient during gross sliding @@ -21,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polyhedron 20.0 5.0 0.0 1.0 0.5 - pair_coeff \* \* 100.0 1.0 + pair_coeff * * 100.0 1.0 pair_coeff 1 1 100.0 1.0 Description @@ -33,7 +35,8 @@ Description Style *body/rounded/polygon* is for use with 3d models of body particles of style *rounded/polyhedron*\ . It calculates pairwise body/body interactions which can include body particles modeled as -1-vertex spheres with a specified diameter. See the :doc:`Howto body ` doc page for more details on using body +1-vertex spheres with a specified diameter. See the +:doc:`Howto body ` doc page for more details on using body rounded/polyhedron particles. This pairwise interaction between the rounded polyhedra is described @@ -54,26 +57,35 @@ separation of their respective rounded surfaces, not by the separation of the vertices, edges, and faces themselves. This means that the specified cutoff in the pair\_style command is the -cutoff distance, r\_c, for the surface separation, \delta\_n (see figure +cutoff distance, :math:`r_c`, for the surface separation, :math:`\delta_n` (see figure below). This is the distance at which two particles no longer -interact. If r\_c is specified as 0.0, then it is a contact-only +interact. If :math:`r_c` is specified as 0.0, then it is a contact-only interaction. I.e. the two particles must overlap in order to exert a -repulsive force on each other. If r\_c > 0.0, then the force between +repulsive force on each other. If :math:`r_c > 0.0`, then the force between two particles will be attractive for surface separations from 0 to -r\_c, and repulsive once the particles overlap. +:math:`r_c`, and repulsive once the particles overlap. Note that unlike for other pair styles, the specified cutoff is not the distance between the centers of two particles at which they stop interacting. This center-to-center distance depends on the shape and size of the two particles and their relative orientation. LAMMPS takes that into account when computing the surface separation distance -and applying the r\_c cutoff. +and applying the :math:`r_c` cutoff. The forces between vertex-vertex, vertex-edge, vertex-face, edge-edge, and edge-face overlaps are given by: -.. image:: Eqs/pair_body_rounded.jpg - :align: center +.. math:: + + F_n &= \begin{cases} + k_n \delta_n - c_n v_n, & \delta_n \le 0 \\ + -k_{na} \delta_n - c_n v_n & 0 < \delta_n \le r_c \\ + 0 & \delta_n > r_c \\ + \end{cases} \\ + F_t &= \begin{cases} + \mu k_n \delta_n - c_t v_t & \delta_n \le 0 \\ + 0 & \delta_n > 0 + \end{cases} .. image:: JPG/pair_body_rounded.jpg :align: center @@ -93,20 +105,21 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the data file read by the :doc:`read_data ` command: -* k\_n (energy/distance\^2 units) -* k\_na (energy/distance\^2 units) +* :math:`k_n` (energy/distance\^2 units) +* :math:`k_{na}` (energy/distance\^2 units) -Effectively, k\_n and k\_na are the slopes of the red lines in the plot -above for force versus surface separation, for \delta\_n < 0 and 0 < -\delta\_n < r\_c respectively. +Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot +above for force versus surface separation, for :math:`\delta_n` < 0 and +:math:`0 < \delta_n < r_c` respectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : This pair style does not support the :doc:`pair_modify ` mix, shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `. Thus, you need to re-specify the pair\_style and -pair\_coeff commands in an input script that reads a restart file. +This pair style does not write its information to :doc:`binary restart files `. +Thus, you need to re-specify the pair\_style and pair\_coeff +commands in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the From d7a7c103caf6e66d3ebbda2da7f64d75a24672a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 09:55:56 +0100 Subject: [PATCH 038/187] Update version string for next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 492a600e9d..a5ae15358c 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "4 February 2020" "2020-02-04" +.TH LAMMPS "18 February 2020" "2020-02-18" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index e43844a567..352680380b 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "4 Feb 2020" +#define LAMMPS_VERSION "18 Feb 2020" From c47245c629b882d716f1010f653c1eee78461c1c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 10:33:08 +0100 Subject: [PATCH 039/187] update/correct lammps executable manpage --- doc/lammps.1 | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 492a600e9d..2d323c8cef 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -11,13 +11,18 @@ or mpirun \-np 2 .B lmp - [OPTIONS] ... +\-in [OPTIONS] ... or .B lmp \-r2data file.restart file.data +or + +.B lmp +\-h + .SH DESCRIPTION .B LAMMPS is a classical molecular dynamics code, and an acronym for \fBL\fRarge-scale @@ -249,7 +254,7 @@ the chapter on errors in the manual gives some additional information about error messages, if possible. .SH COPYRIGHT -© 2003--2019 Sandia Corporation +© 2003--2020 Sandia Corporation This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as From 74a2fd973b41ebc614561aa2f0c44e208348b5f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 12:27:39 +0100 Subject: [PATCH 040/187] convert docs for fixes eos/cv, eos/table/rx, gcmc, grem, 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a/doc/src/Eqs/fix_lb_fluid_navierstokes.tex b/doc/src/Eqs/fix_lb_fluid_navierstokes.tex deleted file mode 100755 index 41ca4674e9..0000000000 --- a/doc/src/Eqs/fix_lb_fluid_navierstokes.tex +++ /dev/null @@ -1,16 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ -\partial_t \rho + \partial_{\beta}\left(\rho u_{\beta}\right)= 0 -$$ -$$ -\partial_t\left(\rho u_{\alpha}\right) + \partial_{\beta}\left(\rho u_{\alpha} u_{\beta}\right) = \partial_{\beta}\sigma_{\alpha \beta} + F_{\alpha} + \partial_{\beta}\left(\eta_{\alpha \beta \gamma \nu}\partial_{\gamma} u_{\nu}\right) -$$ - -\end{document} - - - - diff --git a/doc/src/Eqs/fix_lb_fluid_properties.jpg b/doc/src/Eqs/fix_lb_fluid_properties.jpg deleted file mode 100644 index 3d70cd7667461b8f4f8c96c5d271ad2662e88bb5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3471 zcmaKuc{J4f8^^!XShF=`ow1HCS+YjRQe5&&wp-E+Zpjvvn6Wjo7L{S{SVy)jL#n}8 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unimodal enthalpy distribution in that replica. +:math:`\lambda` is the intercept and effects the generalized ensemble +similar to how temperature effects a Boltzmann ensemble. :math:`H_0` +is a reference enthalpy, and is typically set as the lowest desired +sampled enthalpy. Further explanation can be found in our recent +papers :ref:`(Malolepsza) `. This fix requires a Nose-Hoover thermostat fix reference passed to the grem as *thermostat-ID*\ . Two distinct temperatures exist in this @@ -59,13 +61,13 @@ algorithms can be used. The fix enforces a generalized ensemble in a single replica only. Typically, this ideology is combined with replica exchange with -replicas differing by *lambda* only for simplicity, but this is not +replicas differing by :math:`\lambda` only for simplicity, but this is not required. A multi-replica simulation can be run within the LAMMPS environment using the :doc:`temper/grem ` command. This utilizes LAMMPS partition mode and requires the number of available processors be on the order of the number of desired replicas. A 100-replica simulation would require at least 100 processors (1 per -world at minimum). If a many replicas are needed on a small number of +world at minimum). If many replicas are needed on a small number of processors, multi-replica runs can be run outside of LAMMPS. An example of this can be found in examples/USER/misc/grem and has no limit on the number of replicas per processor. However, this is very @@ -74,13 +76,13 @@ inefficient and error prone and should be avoided if possible. In general, defining the generalized ensembles is unique for every system. When starting a many-replica simulation without any knowledge of the underlying microcanonical temperature, there are several tricks -we have utilized to optimize the process. Choosing a less-steep *eta* -yields broader distributions, requiring fewer replicas to map the -microcanonical temperature. While this likely struggles from the same -sampling problems gREM was built to avoid, it provides quick insight -to Ts. Initially using an evenly-spaced *lambda* distribution -identifies regions where small changes in enthalpy lead to large -temperature changes. Replicas are easily added where needed. +we have utilized to optimize the process. Choosing a less-steep +:math:`\eta` yields broader distributions, requiring fewer replicas to +map the microcanonical temperature. While this likely struggles from +the same sampling problems gREM was built to avoid, it provides quick +insight to Ts. Initially using an evenly-spaced :math:`\lambda` +distribution identifies regions where small changes in enthalpy lead +to large temperature changes. Replicas are easily added where needed. ---------- diff --git a/doc/src/fix_langevin_spin.rst b/doc/src/fix_langevin_spin.rst index bccedc8520..b229a2ae8d 100644 --- a/doc/src/fix_langevin_spin.rst +++ b/doc/src/fix_langevin_spin.rst @@ -36,16 +36,19 @@ Brownian dynamics (BD). A random torque and a transverse dissipation are applied to each spin i according to the following stochastic differential equation: -.. image:: Eqs/fix_langevin_spin_sLLG.jpg - :align: center +.. math:: -with lambda the transverse damping, and eta a random vector. + \frac{d \vec{s}_{i}}{dt} = \frac{1}{\left(1+\lambda^2 \right)} \left( \left( + \vec{\omega}_{i} +\vec{\eta} \right) \times \vec{s}_{i} + \lambda\, \vec{s}_{i} + \times\left( \vec{\omega}_{i} \times\vec{s}_{i} \right) \right) + +with :math:`\lambda` the transverse damping, and :math:`\eta` a random vector. This equation is referred to as the stochastic Landau-Lifshitz-Gilbert (sLLG) equation. -The components of eta are drawn from a Gaussian probability law. Their amplitude -is defined as a proportion of the temperature of the external thermostat T (in K -in metal units). +The components of :math:`\eta` are drawn from a Gaussian probability +law. Their amplitude is defined as a proportion of the temperature of +the external thermostat T (in K in metal units). More details about this implementation are reported in :ref:`(Tranchida) `. diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index b7ce7ffdc8..fdc640a546 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -69,33 +69,42 @@ dependent force to the fluid. The lattice-Boltzmann algorithm solves for the fluid motion governed by the Navier Stokes equations, -.. image:: Eqs/fix_lb_fluid_navierstokes.jpg - :align: center +.. math:: + + \partial_t \rho + \partial_{\beta}\left(\rho u_{\beta}\right)= & 0 \\ + \partial_t\left(\rho u_{\alpha}\right) + \partial_{\beta}\left(\rho u_{\alpha} u_{\beta}\right) = & \partial_{\beta}\sigma_{\alpha \beta} + F_{\alpha} + \partial_{\beta}\left(\eta_{\alpha \beta \gamma \nu}\partial_{\gamma} u_{\nu}\right) + with, -.. image:: Eqs/fix_lb_fluid_viscosity.jpg - :align: center +.. math:: -where rho is the fluid density, u is the local fluid velocity, sigma -is the stress tensor, F is a local external force, and eta and Lambda -are the shear and bulk viscosities respectively. Here, we have -implemented + \eta_{\alpha \beta \gamma \nu} = \eta\left[\delta_{\alpha \gamma}\delta_{\beta \nu} + \delta_{\alpha \nu}\delta_{\beta \gamma} - \frac{2}{3}\delta_{\alpha \beta}\delta_{\gamma \nu}\right] + \Lambda \delta_{\alpha \beta}\delta_{\gamma \nu} -.. image:: Eqs/fix_lb_fluid_stress.jpg - :align: center -with a\_0 set to 1/3 (dx/dt)\^2 by default. +where :math:`\rho` is the fluid density, *u* is the local +fluid velocity, :math:`\sigma` is the stress tensor, *F* is a local external +force, and :math:`\eta` and :math:`\Lambda` are the shear and bulk viscosities +respectively. Here, we have implemented + +.. math:: + + \sigma_{\alpha \beta} = -P_{\alpha \beta} = -\rho a_0 \delta_{\alpha \beta} + + +with :math:`a_0` set to :math:`\frac{1}{3} \frac{dx}{dt}^2` by default. The algorithm involves tracking the time evolution of a set of partial distribution functions which evolve according to a velocity discretized version of the Boltzmann equation, -.. image:: Eqs/fix_lb_fluid_boltzmann.jpg - :align: center +.. math:: + + \left(\partial_t + e_{i\alpha}\partial_{\alpha}\right)f_i = -\frac{1}{\tau}\left(f_i - f_i^{eq}\right) + W_i + where the first term on the right hand side represents a single time -relaxation towards the equilibrium distribution function, and tau is a +relaxation towards the equilibrium distribution function, and :math:`\tau` is a parameter physically related to the viscosity. On a technical note, we have implemented a 15 velocity model (D3Q15) as default; however, the user can switch to a 19 velocity model (D3Q19) through the use of @@ -108,8 +117,10 @@ finite difference LB integrator is used. If *LBtype* is set equal to Physical variables are then defined in terms of moments of the distribution functions, -.. image:: Eqs/fix_lb_fluid_properties.jpg - :align: center +.. math:: + + \rho = & \displaystyle\sum\limits_{i} f_i \\ + \rho u_{\alpha} = \displaystyle\sum\limits_{i} f_i e_{i\alpha} Full details of the lattice-Boltzmann algorithm used can be found in :ref:`Mackay et al. `. @@ -119,12 +130,15 @@ through a velocity dependent force. The contribution to the fluid force on a given lattice mesh site j due to MD particle alpha is calculated as: -.. image:: Eqs/fix_lb_fluid_fluidforce.jpg - :align: center +.. math:: -where v\_n is the velocity of the MD particle, u\_f is the fluid + {\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha} + + +where :math:`\mathbf{v}_n` is the velocity of the MD particle, +:math:`\mathbf{u}_f` is the fluid velocity interpolated to the particle location, and gamma is the force -coupling constant. Zeta is a weight assigned to the grid point, +coupling constant. :math:`\zeta` is a weight assigned to the grid point, obtained by distributing the particle to the nearest lattice sites. For this, the user has the choice between a trilinear stencil, which provides a support of 8 lattice sites, or the immersed boundary method @@ -135,20 +149,25 @@ to walls, due to its smaller support. Therefore, by default, the Peskin stencil is used; however the user may switch to the trilinear stencil by specifying the keyword, *trilinear*\ . -By default, the force coupling constant, gamma, is calculated according to +By default, the force coupling constant, :math:`\gamma`, is calculated +according to -.. image:: Eqs/fix_lb_fluid_gammadefault.jpg - :align: center +.. math:: -Here, m\_v is the mass of the MD particle, m\_u is a representative -fluid mass at the particle location, and dt\_collision is a collision -time, chosen such that tau/dt\_collision = 1 (see :ref:`Mackay and Denniston ` for full details). In order to calculate m\_u, the -fluid density is interpolated to the MD particle location, and -multiplied by a volume, node\_area\*dx\_lb, where node\_area represents -the portion of the surface area of the composite object associated -with a given MD particle. By default, node\_area is set equal to -dx\_lb\*dx\_lb; however specific values for given atom types can be set -using the *setArea* keyword. + \gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right) + + +Here, :math:`m_v` is the mass of the MD particle, :math:`m_u` is a +representative fluid mass at the particle location, and :math:`\Delta +t_{collision}` is a collision time, chosen such that +:math:`\frac{\tau}{\Delta t_{collision}} = 1` (see :ref:`Mackay and +Denniston ` for full details). In order to calculate :math:`m_u`, +the fluid density is interpolated to the MD particle location, and +multiplied by a volume, node\_area\*dx\_lb, where node\_area +represents the portion of the surface area of the composite object +associated with a given MD particle. By default, node\_area is set +equal to dx\_lb\*dx\_lb; however specific values for given atom types +can be set using the *setArea* keyword. The user also has the option of specifying their own value for the force coupling constant, for all the MD particles associated with the @@ -364,8 +383,10 @@ Default By default, the force coupling constant is set according to -.. image:: Eqs/fix_lb_fluid_gammadefault.jpg - :align: center +.. math:: + + \gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right) + and an area of dx\_lb\^2 per node, used to calculate the fluid mass at the particle node location, is assumed. From 2de515c67135b38570d6c3312bb5169de8e3e479 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 12:31:55 +0100 Subject: [PATCH 041/187] improve layout --- doc/src/fix_lb_fluid.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index fdc640a546..0c923d923b 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -120,7 +120,7 @@ functions, .. math:: \rho = & \displaystyle\sum\limits_{i} f_i \\ - \rho u_{\alpha} = \displaystyle\sum\limits_{i} f_i e_{i\alpha} + \rho u_{\alpha} = & \displaystyle\sum\limits_{i} f_i e_{i\alpha} Full details of the lattice-Boltzmann algorithm used can be found in :ref:`Mackay et al. `. From c23f164639698e14e679781420c220fc2d041b83 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 13:40:31 -0500 Subject: [PATCH 042/187] Increase portability to more C++ compilers --- src/suffix.h | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/src/suffix.h b/src/suffix.h index 88629aa796..177990eb68 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -16,15 +16,16 @@ namespace LAMMPS_NS { -enum Suffix { - NONE = 0, - OPT = 1<<0, - GPU = 1<<1, - OMP = 1<<2, - INTEL = 1<<3, - KOKKOS = 1<<4 -}; - +namespace Suffix { + enum { + NONE = 0, + OPT = 1<<0, + GPU = 1<<1, + OMP = 1<<2, + INTEL = 1<<3, + KOKKOS = 1<<4 + }; +} } #endif From 0b57549f4caa77846f99d71541b5d7114cf734cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 15:34:12 -0500 Subject: [PATCH 043/187] must generate coulomb tables with pair style lj/class2/coul/long/gpu --- src/GPU/pair_lj_class2_coul_long_gpu.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 4ee776b4ff..96ba4e0a09 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -170,6 +170,10 @@ void PairLJClass2CoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; From 9bff431553e8993234681e2160a956c57c371103 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 15:50:49 -0500 Subject: [PATCH 044/187] make sure coulomb tables are initialized in all coul/long GPU pair styles --- src/GPU/pair_born_coul_long_gpu.cpp | 4 ++++ src/GPU/pair_buck_coul_long_gpu.cpp | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 39d34420a8..1b548edab6 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -177,6 +177,10 @@ void PairBornCoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index e30230d5a0..7e59562ebf 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -173,6 +173,10 @@ void PairBuckCoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; From 381ac888c88cd3c803930c457bffd0d80c24cf80 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 15:51:38 -0500 Subject: [PATCH 045/187] initialize cut_respa to NULL in constructor to avoid uninitialized access --- src/KSPACE/pair_born_coul_long.cpp | 1 + src/KSPACE/pair_buck_long_coul_long.cpp | 1 + src/KSPACE/pair_coul_long.cpp | 1 + src/KSPACE/pair_lj_charmm_coul_long.cpp | 1 + src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 1 + src/KSPACE/pair_lj_cut_coul_long.cpp | 1 + src/KSPACE/pair_lj_long_coul_long.cpp | 1 + src/pair_coul_streitz.h | 1 - src/pair_lj96_cut.cpp | 1 + src/pair_mie_cut.cpp | 1 + 10 files changed, 9 insertions(+), 1 deletion(-) diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index b5b3eda64f..b4d050412a 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -47,6 +47,7 @@ PairBornCoulLong::PairBornCoulLong(LAMMPS *lmp) : Pair(lmp) ewaldflag = pppmflag = 1; ftable = NULL; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 7f369045c3..6c731b73b3 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -52,6 +52,7 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp) writedata = 1; ftable = NULL; fdisptable = NULL; + cut_respa = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 004835007d..9a9f2f3783 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -46,6 +46,7 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp) ewaldflag = pppmflag = 1; ftable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 22ed923b49..390005d80e 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -51,6 +51,7 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp) implicit = 0; mix_flag = ARITHMETIC; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index ce7fda5f18..0371ac42c5 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -55,6 +55,7 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp) implicit = 0; mix_flag = ARITHMETIC; writedata = 1; + cut_respa = NULL; // short-range/long-range flag accessed by DihedralCharmmfsw diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 23e182435d..ff20dc2570 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -53,6 +53,7 @@ PairLJCutCoulLong::PairLJCutCoulLong(LAMMPS *lmp) : Pair(lmp) writedata = 1; ftable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 4af3cdeecd..94955d2d6d 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -55,6 +55,7 @@ PairLJLongCoulLong::PairLJLongCoulLong(LAMMPS *lmp) : Pair(lmp) ftable = NULL; fdisptable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index c304365270..0f23c111c7 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -55,7 +55,6 @@ class PairCoulStreitz : public Pair { // Kspace parameters int kspacetype; double cut_coul, cut_coulsq; - double *cut_respa; double **scale; // Wolf diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index f554872965..8be6fefa44 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -41,6 +41,7 @@ PairLJ96Cut::PairLJ96Cut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 4ce82381f3..f031401a00 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -40,6 +40,7 @@ using namespace MathConst; PairMIECut::PairMIECut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ From 07c5adc57ac4f71eb6bf37a675170becaf873b90 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 16:07:34 -0500 Subject: [PATCH 046/187] we need more specific matches to correctly handle TIME and TIMESTEP items --- src/reader_native.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 41596de8e7..26cb45a686 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -58,13 +59,13 @@ int ReaderNative::read_time(bigint &ntimestep) // skip over unit and time information, if present. - if (strstr(line,"ITEM: UNITS") == line) + if (utils::strmatch(line,"^\\s*ITEM: UNITS\\s*$")) read_lines(2); - if (strstr(line,"ITEM: TIME") == line) + if (utils::strmatch(line,"^\\s*ITEM: TIME\\s*$")) read_lines(2); - if (strstr(line,"ITEM: TIMESTEP") != line) + if (!utils::strmatch(line,"^\\s*ITEM: TIMESTEP\\s*$")) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); From f4b64e8d916e190d081f0d27282cba409b4c40d4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 18:29:11 -0500 Subject: [PATCH 047/187] fix typo in comment --- src/set.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/set.cpp b/src/set.cpp index d61ffae6ae..e3b1962d5d 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1084,7 +1084,7 @@ void Set::setrandom(int keyword) ranmars->select_subset(nsubset,count,flag,work); // change types of selected atoms - // flag vecftor from select_subset() is only for eligible atoms + // flag vector from select_subset() is only for eligible atoms count = 0; int eligible = 0; From b0de48e47f94c4e5b2344a490284994c3043dd30 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Feb 2020 02:28:26 -0500 Subject: [PATCH 048/187] convert some more fixes --- doc/src/Eqs/fix_gld1.jpg | Bin 14274 -> 0 bytes doc/src/Eqs/fix_gld1.tex | 13 ----- .../fix_integration_spin_stdecomposition.tex | 40 -------------- doc/src/Eqs/fix_mvv_dpd.jpg | Bin 26880 -> 0 bytes doc/src/Eqs/fix_mvv_dpd.tex | 21 -------- doc/src/Eqs/fix_nphug.jpg | Bin 7506 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-\documentclass[12pt]{article} - -\usepackage{amsmath} - -\begin{document} - -\begin{align*} - &{\bf F}_{j}(t) = {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ - &\Gamma_j(t-s) = \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ - &\langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = \text{k$_\text{B}$T} ~\Gamma_j(t-s) -\end{align*} - -\end{document} diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.tex b/doc/src/Eqs/fix_integration_spin_stdecomposition.tex deleted file mode 100644 index 8c7baf296d..0000000000 --- a/doc/src/Eqs/fix_integration_spin_stdecomposition.tex +++ /dev/null @@ -1,40 +0,0 @@ -\documentclass[preview]{standalone} -\usepackage{varwidth} -\usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,amsthm,bm,tikz} -\usetikzlibrary{automata,arrows,shapes,snakes} -\begin{document} -\begin{varwidth}{50in} -\begin{tikzpicture} - -%Global -\node (v1) at (0,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ }; -\node (s1) at (0,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ }; -\node (r) at (0,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{r} \leftarrow \bm{r}+L_r.\Delta t$ }; -\node (s2) at (0,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ }; -\node (v2) at (0,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ }; - -\draw[line width=2pt, ->] (v1) -- (s1); -\draw[line width=2pt, ->] (s1) -- (r); -\draw[line width=2pt, ->] (r) -- (s2); -\draw[line width=2pt, ->] (s2) -- (v2); - -%Spin -\node (s01) at (6,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ }; -\node (sN1) at (6,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; -\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ }; -\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; -\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ }; - -\draw[line width=2pt,dashed, ->] (s01) -- (sN1); -\draw[line width=2pt, ->] (sN1) -- (sN); -\draw[line width=2pt, ->] (sN) -- (sN2); -\draw[line width=2pt,dashed, ->] (sN2) -- (s02); - -%from Global to Spin -\draw[line width=2pt, dashed, ->] (s1) -- (s01.west); -\draw[line width=2pt, dashed, ->] (s1) -- (s02.west); - -\end{tikzpicture} -\end{varwidth} -\end{document} diff --git a/doc/src/Eqs/fix_mvv_dpd.jpg b/doc/src/Eqs/fix_mvv_dpd.jpg deleted file mode 100644 index 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r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}), -$$ - -$$ - a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right], -$$ - -$$ - v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t) -$$ - -\end{document} diff --git a/doc/src/Eqs/fix_nphug.jpg b/doc/src/Eqs/fix_nphug.jpg deleted file mode 100644 index a3a67e7b7bebc1e987f0cc415288967337770f2e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7506 zcmeHscTf||w{{Q&d?6qpAcSftD($7008v4zfWj-%mEL;^RhlBwi-2?~g3?2W06_`O z(2)>H=mDf8NDD~I^?vhx^WERQ|K9uGeRgJN&+N`QGiT44-SZp@ma+u6uBWA|1)!p$ z0_gl1016JE0k}#{LqkJ-_0M$m>Q!1gMtZtGU}j*r#>m3V%F4pb!otSE!^w7oo1KN_ zrr=F(US58Fem2fqLbv#Yc=-7FD7^p%dVuE@C>0e8fPw<>0H^@ee@y%_^8fHhEe-V* zD*8XWTGs(oG*r}AuFzA{(9&J|bA}3Vg_`CnEek81Ae;0J_FMO#m}bw=+xp5pFplN` z+xewuamqf6$t;-?5*Cs7FYTZFzD$_|(Eq!7DBu#U`QM9&?8W28eY#rLaB}3`F@evf zv~TofyYTmf0GKwIGAasilEzqd>%U^@JC}kjoI}R%dxzKEC3T&x{uLdrcEZy9F^mNf 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