From 6056941688a89796b32847bd3d23ed5fea3fd595 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 30 Oct 2023 11:01:57 -0400 Subject: [PATCH 1/4] add pair_style nb3b/screened by Federica Lodesani --- doc/src/Commands_pair.rst | 1 + doc/src/pair_nb3b_harmonic.rst | 30 +- doc/src/pair_style.rst | 1 + examples/nb3b/PSiO.nb3b.screened | 1 + examples/nb3b/README.nb3b.screened | 41 + examples/nb3b/Table_NP.dat | 14997 ++++++++++++++++ examples/nb3b/data.NaPO3 | 6020 +++++++ examples/nb3b/in.nb3b.screened | 35 + examples/nb3b/log.30Oct23.nb3b.screened.g++.1 | 132 + examples/nb3b/log.30Oct23.nb3b.screened.g++.4 | 132 + src/.gitignore | 2 + src/MANYBODY/pair_nb3b_harmonic.cpp | 26 +- src/MANYBODY/pair_nb3b_harmonic.h | 7 +- src/MANYBODY/pair_nb3b_screened.cpp | 89 + src/MANYBODY/pair_nb3b_screened.h | 39 + 15 files changed, 21536 insertions(+), 17 deletions(-) create mode 120000 examples/nb3b/PSiO.nb3b.screened create mode 100644 examples/nb3b/README.nb3b.screened create mode 100644 examples/nb3b/Table_NP.dat create mode 100644 examples/nb3b/data.NaPO3 create mode 100644 examples/nb3b/in.nb3b.screened create mode 100644 examples/nb3b/log.30Oct23.nb3b.screened.g++.1 create mode 100644 examples/nb3b/log.30Oct23.nb3b.screened.g++.4 create mode 100644 src/MANYBODY/pair_nb3b_screened.cpp create mode 100644 src/MANYBODY/pair_nb3b_screened.h diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 923c040aaf..1b98bbad47 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -221,6 +221,7 @@ OPT. * :doc:`multi/lucy ` * :doc:`multi/lucy/rx (k) ` * :doc:`nb3b/harmonic ` + * :doc:`nb3b/screened ` * :doc:`nm/cut (o) ` * :doc:`nm/cut/coul/cut (o) ` * :doc:`nm/cut/coul/long (o) ` diff --git a/doc/src/pair_nb3b_harmonic.rst b/doc/src/pair_nb3b_harmonic.rst index 203c707ec0..f4e254b40c 100644 --- a/doc/src/pair_nb3b_harmonic.rst +++ b/doc/src/pair_nb3b_harmonic.rst @@ -1,14 +1,20 @@ .. index:: pair_style nb3b/harmonic +.. index:: pair_style nb3b/screened pair_style nb3b/harmonic command ================================ +pair_style nb3b/screened command +================================ + Syntax """""" .. code-block:: LAMMPS - pair_style nb3b/harmonic + pair_style style + +* style = *nb3b/harmonic* or *nb3b/screened* Examples """""""" @@ -18,10 +24,14 @@ Examples pair_style nb3b/harmonic pair_coeff * * MgOH.nb3bharmonic Mg O H + pair_style nb3b/screened + pair_coeff * * PO.nb3b.screened P NULL O + pair_coeff * * SiOH.nb3b.screened Si O H + Description """"""""""" -This pair style computes a non-bonded 3-body harmonic potential for the +The pair style *nb3b/harmonic* computes a non-bonded 3-body harmonic potential for the energy E of a system of atoms as .. math:: @@ -33,7 +43,17 @@ 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. -Only a single pair_coeff command is used with this style which +Style *nb3b/screened* adds an additional exponentially decaying factor to +the harmonic term, given by + +.. math:: + + E = K (\theta - \theta_0)^2 \exp \left(- \frac{r_{ij}}{\rho_{ij}} - \frac{r_{ik}}{\rho_{ik}} \right) + +where :math:`\rho_ij` and :math:`\rho_ik` are the screening factors along +the two bonds. Note that the usual 1/2 factor is included in *K*. + +Only a single pair_coeff command is used with these styles which specifies a potential file with parameters for specified elements. These are mapped to LAMMPS atom types by specifying N additional arguments after the filename in the pair_coeff command, where N is the @@ -61,8 +81,8 @@ type 4 to the C element in the potential file. If a mapping value is specified as NULL, the mapping is not performed. This can be used when the potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with -other potentials. An example of a pair_coeff command for use with the -*hybrid* pair style is: +other potentials. Two examples of pair_coeff command for use with the +*hybrid* pair style are: .. code-block:: LAMMPS diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 494a26aacf..9c3a65514a 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -298,6 +298,7 @@ accelerated styles exist. * :doc:`multi/lucy ` - DPD potential with density-dependent force * :doc:`multi/lucy/rx ` - reactive DPD potential with density-dependent force * :doc:`nb3b/harmonic ` - non-bonded 3-body harmonic potential +* :doc:`nb3b/screened ` - non-bonded 3-body screened harmonic potential * :doc:`nm/cut ` - N-M potential * :doc:`nm/cut/coul/cut ` - N-M potential with cutoff Coulomb * :doc:`nm/cut/coul/long ` - N-M potential with long-range Coulomb diff --git a/examples/nb3b/PSiO.nb3b.screened b/examples/nb3b/PSiO.nb3b.screened new file mode 120000 index 0000000000..e5b381f0a3 --- /dev/null +++ b/examples/nb3b/PSiO.nb3b.screened @@ -0,0 +1 @@ +../../potentials/PSiO.nb3b.screened \ No newline at end of file diff --git a/examples/nb3b/README.nb3b.screened b/examples/nb3b/README.nb3b.screened new file mode 100644 index 0000000000..c0859c035a --- /dev/null +++ b/examples/nb3b/README.nb3b.screened @@ -0,0 +1,41 @@ +Additional information for pair style nb3b/screened example. + +This input uses the BMP potential (Bertani, M., Menziani, M. C., +& Pedone, A. (2021). Improved empirical force field for multicomponent +oxide glasses and crystals. Physical Review Materials, 5(4), 045602). + +The interatomic potential is obtained by mixing coulombic interactions +with other two-body functions (modified Morse and Buckingham), with a +three-body interaction (screened harmonic function). + +The modified Morse is introduce with Tables and it is combined with +Buckingham and coul/dsf to complete the two-body force field. +The three-body interaction is computed with pair style nb3b/screened +only for P-O-P angle. With the pair_coeff command the atom types +involved in the three-body potential are specified: + +pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O + +And they appear in the same order as in the data file: +type 1: P; +type 2: Na, not involved in the three body so indicated as NULL; +type 3: O. + +In the potential file PSiO.nb3b.screened there are the parameters of +all permutations of the required atom types. In the example, also +parameters for Si permutations appear but they are not employed in +the current case. + +# i j k K theta0 rho cutoff +O P P 65.0 109.47 1.0 3.3 +O P Si 120.0 109.47 1.0 0.000 +O P O 0.000 0.000 1.0 0.000 +O Si P 120.0 109.47 1.0 0.000 +O Si Si 25.0 109.47 1.0 3.3 +(...) + +The rho value must be always higher than 0.0. Cutoff and rho are extracted +only from symmetric interactions (e.g. O P P, O Si Si), because of that +you do not need to specify those values for the asymmetric interactions +(e.g. O P Si and O Si P). + diff --git a/examples/nb3b/Table_NP.dat b/examples/nb3b/Table_NP.dat new file mode 100644 index 0000000000..7e3efd836c --- /dev/null +++ b/examples/nb3b/Table_NP.dat @@ -0,0 +1,14997 @@ +Pair_P-O +N 4995 + +1 0.01 1.0000000e+24 1.2000000e+27 +2 0.012 1.1215665e+23 1.1215665e+26 +3 0.014 1.7638578e+22 1.5118781e+25 +4 0.016 3.5527137e+21 2.6645353e+24 +5 0.018 8.6443022e+20 5.7628681e+23 +6 0.02 2.4414063e+20 1.4648438e+23 +7 0.022 7.7790727e+19 4.2431306e+22 +8 0.024 2.7381996e+19 1.3690998e+22 +9 0.026 1.0479000e+19 4.8364614e+21 +10 0.028 4.3062935e+18 1.8455543e+21 +11 0.03 1.8816764e+18 7.5267057e+20 +12 0.032 8.6736174e+17 3.2526065e+20 +13 0.034 4.1903760e+17 1.4789562e+20 +14 0.036 2.1104253e+17 7.0347511e+19 +15 0.038 1.1030542e+17 3.4833290e+19 +16 0.04 5.9604645e+16 1.7881393e+19 +17 0.042 3.3190097e+16 9.4828847e+18 +18 0.044 1.8991877e+16 5.1796027e+18 +19 0.046 1.1140534e+16 2.9062263e+18 +20 0.048 6.6850576e+15 1.6712644e+18 +21 0.05 4.0960000e+15 9.8304000e+17 +22 0.052 2.5583495e+15 5.9038835e+17 +23 0.054 1.6265780e+15 3.6146177e+17 +24 0.056 1.0513412e+15 2.2528740e+17 +25 0.058 6.9002381e+14 1.4276355e+17 +26 0.06 4.5939366e+14 9.1878732e+16 +27 0.062 3.0995577e+14 5.9991439e+16 +28 0.064 2.1175824e+14 3.9704669e+16 +29 0.066 1.4637698e+14 2.6613996e+16 +30 0.068 1.0230410e+14 1.8053665e+16 +31 0.07 7.2247616e+13 1.2385306e+16 +32 0.072 5.1524056e+13 8.5873427e+15 +33 0.074 3.7086800e+13 6.0140757e+15 +34 0.076 2.6930033e+13 4.2521105e+15 +35 0.078 1.9718087e+13 3.0335518e+15 +36 0.08 1.4551915e+13 2.1827873e+15 +37 0.082 1.0820162e+13 1.5834384e+15 +38 0.084 8.1030509e+12 1.1575787e+15 +39 0.086 6.1096817e+12 8.5251373e+14 +40 0.088 4.6366887e+12 6.3227572e+14 +41 0.09 3.5407062e+12 4.7209415e+14 +42 0.092 2.7198570e+12 3.5476396e+14 +43 0.094 2.1011921e+12 2.6823729e+14 +44 0.096 1.6320941e+12 2.0401177e+14 +45 0.098 1.2743452e+12 1.5604227e+14 +46 0.1 1.0000000e+12 1.2000000e+14 +47 0.102 7.8849318e+11 9.2763903e+13 +48 0.104 6.2459705e+11 7.2068890e+13 +49 0.106 4.9696937e+11 5.6260683e+13 +50 0.108 3.9711376e+11 4.4123751e+13 +51 0.11 3.1863082e+11 3.4759726e+13 +52 0.112 2.5667510e+11 2.7500903e+13 +53 0.114 2.0755911e+11 2.1848327e+13 +54 0.116 1.6846285e+11 1.7427191e+13 +55 0.118 1.3721953e+11 1.3954528e+13 +56 0.12 1.1215666e+11 1.1215666e+13 +57 0.122 9.1977596e+10 9.0469762e+12 +58 0.124 7.5672800e+10 7.3231738e+12 +59 0.126 6.2453027e+10 5.9479069e+12 +60 0.128 5.1698793e+10 4.8467614e+12 +61 0.13 4.2921987e+10 3.9620292e+12 +62 0.132 3.5736571e+10 3.2487788e+12 +63 0.134 2.9836129e+10 2.6718918e+12 +64 0.136 2.4976592e+10 2.2038166e+12 +65 0.138 2.0962885e+10 1.8228592e+12 +66 0.14 1.7638582e+10 1.5118781e+12 +67 0.142 1.4877844e+10 1.2572822e+12 +68 0.144 1.2579119e+10 1.0482596e+12 +69 0.146 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--git a/examples/nb3b/in.nb3b.screened b/examples/nb3b/in.nb3b.screened new file mode 100644 index 0000000000..bc2619dccc --- /dev/null +++ b/examples/nb3b/in.nb3b.screened @@ -0,0 +1,35 @@ +### LAMMPS input file + +units metal +dimension 3 +boundary p p p +atom_style charge + +read_data data.NaPO3 + +pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened + +pair_coeff * * coul/dsf +pair_coeff 1 3 table Table_NP.dat Pair_P-O 7.0 +pair_coeff 2 3 table Table_NP.dat Pair_Na-O 7.0 +pair_coeff 3 3 table Table_NP.dat Pair_O-O 7.0 + +# pair Buckingham +pair_coeff 1 1 buck 5.093669 0.905598 0.0 + +# shrm +pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O + +neighbor 1.0 bin +neigh_modify every 10 delay 10 check no +timestep 0.002 + +thermo 100 +thermo_style custom step density lx press pe evdwl ecoul temp + +#dump 2 all custom 10000 NaPO3-melt.lammpstrj id type element x y z +#dump_modify 2 element P Na O +variable temp equal 2500 + +fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt) +run 1000 diff --git a/examples/nb3b/log.30Oct23.nb3b.screened.g++.1 b/examples/nb3b/log.30Oct23.nb3b.screened.g++.1 new file mode 100644 index 0000000000..2768917c7e --- /dev/null +++ b/examples/nb3b/log.30Oct23.nb3b.screened.g++.1 @@ -0,0 +1,132 @@ +LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-700-g901ed98d31) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +### LAMMPS input file + +units metal +dimension 3 +boundary p p p +atom_style charge + +read_data data.NaPO3 +Reading data file ... + orthogonal box = (0 0 0) to (34.33782 34.33782 34.33782) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3000 atoms + reading velocities ... + 3000 velocities + read_data CPU = 0.019 seconds + +pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened + +pair_coeff * * coul/dsf +pair_coeff 1 3 table Table_NP.dat Pair_P-O 7.0 +WARNING: 1 of 4995 force values in table Pair_P-O are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +pair_coeff 2 3 table Table_NP.dat Pair_Na-O 7.0 +WARNING: 2 of 4995 force values in table Pair_Na-O are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +pair_coeff 3 3 table Table_NP.dat Pair_O-O 7.0 + +# pair Buckingham +pair_coeff 1 1 buck 5.093669 0.905598 0.0 + +# shrm +pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O +Reading nb3b/screened potential file PSiO.nb3b.screened with DATE: 2023-10-30 + +neighbor 1.0 bin +neigh_modify every 10 delay 10 check no +timestep 0.002 + +thermo 100 +thermo_style custom step density lx press pe evdwl ecoul temp + +#dump 2 all custom 10000 NaPO3-melt.lammpstrj id type element x y z +#dump_modify 2 element P Na O +variable temp equal 2500 + +fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 ${temp} $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 2 +run 1000 +Neighbor list info ... + update: every = 10 steps, delay = 10 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 6 6 6 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair coul/dsf, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair table, perpetual, skip from (5) + attributes: half, newton on, cut 8 + pair build: skip + stencil: none + bin: none + (3) pair buck, perpetual, skip from (5) + attributes: half, newton on, cut 8 + pair build: skip + stencil: none + bin: none + (4) pair nb3b/screened, perpetual, skip from (6) + attributes: full, newton on, cut 4.3 + pair build: skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, trim from (1) + attributes: half, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (6) neighbor class addition, perpetual + attributes: full, newton on, cut 4.3 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes + Step Density Lx Press PotEng E_vdwl E_coul Temp + 0 2.509108 34.33782 46464.417 -50581.248 2292.3853 -52873.634 2500 + 100 2.4533672 34.595928 33156.229 -50182.221 2373.5614 -52555.782 1666.1883 + 200 2.3649528 35.021791 29182.391 -50158.578 2367.6353 -52526.213 1885.4424 + 300 2.2932707 35.382952 14450.387 -50100.892 2239.9823 -52340.875 2045.1557 + 400 2.2282371 35.723887 16680.683 -50048.753 2281.6385 -52330.392 2257.1768 + 500 2.1753698 36.010969 15871.062 -49981.163 2285.6757 -52266.839 2396.7925 + 600 2.1285968 36.272824 15066.532 -49934.767 2282.4577 -52217.225 2540.7515 + 700 2.0841139 36.529076 7572.3436 -49895.93 2222.7473 -52118.677 2577.5774 + 800 2.0485057 36.739517 6642.7187 -49870.601 2230.3801 -52100.981 2556.7855 + 900 2.0180051 36.923689 8318.7918 -49890.3 2255.1538 -52145.454 2538.111 + 1000 1.990678 37.091879 7724.2804 -49928.89 2250.855 -52179.745 2492.3778 +Loop time of 30.3284 on 1 procs for 1000 steps with 3000 atoms + +Performance: 5.698 ns/day, 4.212 hours/ns, 32.972 timesteps/s, 98.917 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.347 | 27.347 | 27.347 | 0.0 | 90.17 +Neigh | 2.8101 | 2.8101 | 2.8101 | 0.0 | 9.27 +Comm | 0.067332 | 0.067332 | 0.067332 | 0.0 | 0.22 +Output | 0.00047847 | 0.00047847 | 0.00047847 | 0.0 | 0.00 +Modify | 0.087652 | 0.087652 | 0.087652 | 0.0 | 0.29 +Other | | 0.01585 | | | 0.05 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11846 ave 11846 max 11846 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 811471 ave 811471 max 811471 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 811471 +Ave neighs/atom = 270.49033 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:30 diff --git a/examples/nb3b/log.30Oct23.nb3b.screened.g++.4 b/examples/nb3b/log.30Oct23.nb3b.screened.g++.4 new file mode 100644 index 0000000000..fd42272af4 --- /dev/null +++ b/examples/nb3b/log.30Oct23.nb3b.screened.g++.4 @@ -0,0 +1,132 @@ +LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-700-g901ed98d31) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +### LAMMPS input file + +units metal +dimension 3 +boundary p p p +atom_style charge + +read_data data.NaPO3 +Reading data file ... + orthogonal box = (0 0 0) to (34.33782 34.33782 34.33782) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + reading velocities ... + 3000 velocities + read_data CPU = 0.011 seconds + +pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened + +pair_coeff * * coul/dsf +pair_coeff 1 3 table Table_NP.dat Pair_P-O 7.0 +WARNING: 1 of 4995 force values in table Pair_P-O are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +pair_coeff 2 3 table Table_NP.dat Pair_Na-O 7.0 +WARNING: 2 of 4995 force values in table Pair_Na-O are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +pair_coeff 3 3 table Table_NP.dat Pair_O-O 7.0 + +# pair Buckingham +pair_coeff 1 1 buck 5.093669 0.905598 0.0 + +# shrm +pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O +Reading nb3b/screened potential file PSiO.nb3b.screened with DATE: 2023-10-30 + +neighbor 1.0 bin +neigh_modify every 10 delay 10 check no +timestep 0.002 + +thermo 100 +thermo_style custom step density lx press pe evdwl ecoul temp + +#dump 2 all custom 10000 NaPO3-melt.lammpstrj id type element x y z +#dump_modify 2 element P Na O +variable temp equal 2500 + +fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 ${temp} $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 $(100*dt) iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 $(1000*dt) +fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 2 +run 1000 +Neighbor list info ... + update: every = 10 steps, delay = 10 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 6 6 6 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair coul/dsf, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair table, perpetual, skip from (5) + attributes: half, newton on, cut 8 + pair build: skip + stencil: none + bin: none + (3) pair buck, perpetual, skip from (5) + attributes: half, newton on, cut 8 + pair build: skip + stencil: none + bin: none + (4) pair nb3b/screened, perpetual, skip from (6) + attributes: full, newton on, cut 4.3 + pair build: skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, trim from (1) + attributes: half, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (6) neighbor class addition, perpetual + attributes: full, newton on, cut 4.3 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.189 Mbytes + Step Density Lx Press PotEng E_vdwl E_coul Temp + 0 2.509108 34.33782 46464.417 -50581.248 2292.3853 -52873.634 2500 + 100 2.4533672 34.595928 33156.229 -50182.221 2373.5614 -52555.782 1666.1883 + 200 2.3649528 35.021791 29182.391 -50158.578 2367.6353 -52526.213 1885.4424 + 300 2.2932707 35.382952 14450.387 -50100.892 2239.9823 -52340.875 2045.1557 + 400 2.2282371 35.723887 16680.683 -50048.753 2281.6385 -52330.392 2257.1768 + 500 2.1753698 36.010969 15871.062 -49981.163 2285.6757 -52266.839 2396.7925 + 600 2.1285968 36.272824 15066.532 -49934.767 2282.4577 -52217.225 2540.7515 + 700 2.0841139 36.529076 7572.3446 -49895.929 2222.7474 -52118.677 2577.5774 + 800 2.0485057 36.739517 6642.7277 -49870.601 2230.3802 -52100.981 2556.7856 + 900 2.0180051 36.923689 8318.7257 -49890.301 2255.153 -52145.454 2538.1115 + 1000 1.990678 37.091879 7730.4071 -49928.905 2250.9166 -52179.822 2492.4197 +Loop time of 9.72954 on 4 procs for 1000 steps with 3000 atoms + +Performance: 17.760 ns/day, 1.351 hours/ns, 102.780 timesteps/s, 308.339 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.1441 | 8.0123 | 8.622 | 19.6 | 82.35 +Neigh | 0.7458 | 0.78431 | 0.80001 | 2.5 | 8.06 +Comm | 0.26061 | 0.88607 | 1.7928 | 61.3 | 9.11 +Output | 0.00024827 | 0.00027521 | 0.00035196 | 0.0 | 0.00 +Modify | 0.03802 | 0.038395 | 0.038805 | 0.1 | 0.39 +Other | | 0.008186 | | | 0.08 + +Nlocal: 750 ave 765 max 731 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 6607.5 ave 6671 max 6552 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 202867 ave 217674 max 182729 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 811469 +Ave neighs/atom = 270.48967 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:09 diff --git a/src/.gitignore b/src/.gitignore index b18ab895da..60cfe7eea3 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1297,6 +1297,8 @@ /pair_morse_soft.h /pair_nb3b_harmonic.cpp /pair_nb3b_harmonic.h +/pair_nb3b_screened.cpp +/pair_nb3b_screened.h /pair_nm_cut.cpp /pair_nm_cut.h /pair_nm_cut_coul_cut.cpp diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index f0497d437c..d1ba719906 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -37,18 +37,19 @@ using MathConst::MY_PI; #define DELTA 4 #define SMALL 0.001 +static const char *substyle[] = { "nb3n/harmonic", "nb3b/screened" }; + /* ---------------------------------------------------------------------- */ -PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp) +PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp), params(nullptr) { + variant = HARMONIC; single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); - - params = nullptr; } /* ---------------------------------------------------------------------- @@ -191,9 +192,10 @@ void PairNb3bHarmonic::coeff(int narg, char **arg) void PairNb3bHarmonic::init_style() { - if (atom->tag_enable == 0) error->all(FLERR, "Pair style nb3b/harmonic requires atom IDs"); + if (atom->tag_enable == 0) + error->all(FLERR, "Pair style {} requires atom IDs", substyle[variant]); if (force->newton_pair == 0) - error->all(FLERR, "Pair style nb3b/harmonic requires newton pair on"); + error->all(FLERR, "Pair style {} requires newton pair on", substyle[variant]); // need a full neighbor list @@ -222,14 +224,14 @@ void PairNb3bHarmonic::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "nb3b/harmonic", unit_convert_flag); + PotentialFileReader reader(lmp, file, substyle[variant], unit_convert_flag); char *line; // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); - while ((line = reader.next_line(NPARAMS_PER_LINE))) { + while ((line = reader.next_line(NPARAMS_PER_LINE + ((variant == SCREENED) ? 1 : 0)))) { try { ValueTokenizer values(line); @@ -269,6 +271,10 @@ void PairNb3bHarmonic::read_file(char *file) params[nparams].kelement = kelement; params[nparams].k_theta = values.next_double(); params[nparams].theta0 = values.next_double(); + if (variant == SCREENED) + params[nparams].rho = values.next_double(); + else + params[nparams].rho = 1.0; // dummy value params[nparams].cutoff = values.next_double(); if (unit_convert) params[nparams].k_theta *= conversion_factor; @@ -276,9 +282,9 @@ void PairNb3bHarmonic::read_file(char *file) error->one(FLERR, e.what()); } - if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 || - params[nparams].cutoff < 0.0) - error->one(FLERR, "Illegal nb3b/harmonic parameter"); + if ((params[nparams].k_theta < 0.0) || (params[nparams].theta0 < 0.0) || + (params[nparams].cutoff < 0.0) || (params[nparams].rho <= 0.0)) + error->one(FLERR, "Illegal {} parameter", substyle[variant]); nparams++; } diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index c92b65950f..9e4b717780 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -35,23 +35,26 @@ class PairNb3bHarmonic : public Pair { void init_style() override; static constexpr int NPARAMS_PER_LINE = 6; + enum { HARMONIC = 0, SCREENED }; protected: struct Param { double k_theta, theta0, cutoff; + double rho; // added for screened harmonic style double cut, cutsq; int ielement, jelement, kelement; }; double cutmax; // max cutoff for all elements Param *params; // parameter set for an I-J-K interaction + int variant; void allocate(); void read_file(char *); void setup_params(); void twobody(Param *, double, double &, int, double &); - void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *, - int, double &); + virtual void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, + double *, int, double &); }; } // namespace LAMMPS_NS diff --git a/src/MANYBODY/pair_nb3b_screened.cpp b/src/MANYBODY/pair_nb3b_screened.cpp new file mode 100644 index 0000000000..48ca91c6db --- /dev/null +++ b/src/MANYBODY/pair_nb3b_screened.cpp @@ -0,0 +1,89 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Federica Lodesani + (based on nb3b harmonic by Todd R. Zeitler and Stillinger-Weber pair style) +------------------------------------------------------------------------- */ + +#include "pair_nb3b_screened.h" + +#include + +#define SMALL 0.001 + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairNb3bScreened::PairNb3bScreened(LAMMPS *lmp) : PairNb3bHarmonic(lmp) +{ + variant = SCREENED; +} + +/* ---------------------------------------------------------------------- */ + +void PairNb3bScreened::threebody(Param *paramij, Param *paramik, Param *paramijk, double rsq1, + double rsq2, double *delr1, double *delr2, double *fj, double *fk, + int eflag, double &eng) +{ + double dtheta, tk; + double r1, r2, c, s, a, a11, a12, a22; + double scr, t00, rho1inv, rho2inv; + double ratio1, ratio2; + + // angle (cos and sin) + + r1 = sqrt(rsq1); + r2 = sqrt(rsq2); + + c = delr1[0] * delr2[0] + delr1[1] * delr2[1] + delr1[2] * delr2[2]; + c /= r1 * r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c * c); + if (s < SMALL) s = SMALL; + s = 1.0 / s; + + // force & energy + + // Harmonic function multiplied by a screening function + // + // Uijk=k/2(theta-theta0)**2 * exp[-(rij/rhoij+rik/rhoik)] + // + rho1inv = paramij->rho; + rho2inv = paramik->rho; + scr = exp(-r1 * rho1inv - r2 * rho2inv); + + dtheta = acos(c) - paramijk->theta0; + tk = paramijk->k_theta * dtheta * scr; + t00 = tk * dtheta; + + if (eflag) eng = t00; + + a = -2.0 * tk * s; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; + ratio1 = rho1inv / r1; + ratio2 = rho2inv / r2; + + fj[0] = a11 * delr1[0] + a12 * delr2[0] + t00 * ratio1 * delr1[0]; + fj[1] = a11 * delr1[1] + a12 * delr2[1] + t00 * ratio1 * delr1[1]; + fj[2] = a11 * delr1[2] + a12 * delr2[2] + t00 * ratio1 * delr1[2]; + fk[0] = a22 * delr2[0] + a12 * delr1[0] + t00 * ratio2 * delr2[0]; + fk[1] = a22 * delr2[1] + a12 * delr1[1] + t00 * ratio2 * delr2[1]; + fk[2] = a22 * delr2[2] + a12 * delr1[2] + t00 * ratio2 * delr2[2]; +} diff --git a/src/MANYBODY/pair_nb3b_screened.h b/src/MANYBODY/pair_nb3b_screened.h new file mode 100644 index 0000000000..22286c7cb4 --- /dev/null +++ b/src/MANYBODY/pair_nb3b_screened.h @@ -0,0 +1,39 @@ +/* -*- c++ -*- --------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 PAIR_CLASS +// clang-format off +PairStyle(nb3b/screened,PairNb3bScreened); +// clang-format on +#else + +#ifndef LMP_PAIR_NB3B_SCREENED_H +#define LMP_PAIR_NB3B_SCREENED_H + +#include "pair_nb3b_harmonic.h" + +namespace LAMMPS_NS { + +class PairNb3bScreened : public PairNb3bHarmonic { + public: + PairNb3bScreened(class LAMMPS *); + + protected: + void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *, + int, double &) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif From 41fb0a57007f0f0cc6fb80f046015505a9a1a56a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 Oct 2023 09:34:32 -0400 Subject: [PATCH 2/4] make README consistent with potential file and implementation --- examples/nb3b/README.nb3b.screened | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/nb3b/README.nb3b.screened b/examples/nb3b/README.nb3b.screened index c0859c035a..686b329846 100644 --- a/examples/nb3b/README.nb3b.screened +++ b/examples/nb3b/README.nb3b.screened @@ -27,11 +27,11 @@ parameters for Si permutations appear but they are not employed in the current case. # i j k K theta0 rho cutoff -O P P 65.0 109.47 1.0 3.3 -O P Si 120.0 109.47 1.0 0.000 +O P P 32.5 109.47 1.0 3.3 +O P Si 60.0 109.47 1.0 0.000 O P O 0.000 0.000 1.0 0.000 -O Si P 120.0 109.47 1.0 0.000 -O Si Si 25.0 109.47 1.0 3.3 +O Si P 60.0 109.47 1.0 0.000 +O Si Si 12.5 109.47 1.0 3.3 (...) The rho value must be always higher than 0.0. Cutoff and rho are extracted From a4064e5202b2e2d463d11646d1655e99f87358a9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 Oct 2023 09:37:38 -0400 Subject: [PATCH 3/4] update code owners for new pair style --- .github/CODEOWNERS | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 9b316fbeb9..b6892aa4ee 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -61,6 +61,7 @@ src/GPU/pair_vashishta_gpu.* @andeplane src/KOKKOS/pair_vashishta_kokkos.* @andeplane src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk +src/MANYBODY/pair_nb3b_screened.* @flodesani src/REPLICA/*_grem.* @dstelter92 src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps From ac527e3d3ff823d561bc75eb3b9fcf9880d8181a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 Oct 2023 10:07:53 -0400 Subject: [PATCH 4/4] store invrho instead of rho --- src/MANYBODY/pair_nb3b_harmonic.cpp | 16 ++++++++++------ src/MANYBODY/pair_nb3b_harmonic.h | 2 +- src/MANYBODY/pair_nb3b_screened.cpp | 4 ++-- 3 files changed, 13 insertions(+), 9 deletions(-) diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index d1ba719906..5bc930c186 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -37,7 +37,7 @@ using MathConst::MY_PI; #define DELTA 4 #define SMALL 0.001 -static const char *substyle[] = { "nb3n/harmonic", "nb3b/screened" }; +static const char *substyle[] = {"nb3n/harmonic", "nb3b/screened"}; /* ---------------------------------------------------------------------- */ @@ -271,10 +271,14 @@ void PairNb3bHarmonic::read_file(char *file) params[nparams].kelement = kelement; params[nparams].k_theta = values.next_double(); params[nparams].theta0 = values.next_double(); - if (variant == SCREENED) - params[nparams].rho = values.next_double(); - else - params[nparams].rho = 1.0; // dummy value + params[nparams].invrho = 1.0; // dummy value + if (variant == SCREENED) { + double rho = values.next_double(); + if (rho > 0.0) + params[nparams].invrho = 1.0 / rho; + else + throw TokenizerException("Incorrect value for potential parameter", "rho"); + } params[nparams].cutoff = values.next_double(); if (unit_convert) params[nparams].k_theta *= conversion_factor; @@ -283,7 +287,7 @@ void PairNb3bHarmonic::read_file(char *file) } if ((params[nparams].k_theta < 0.0) || (params[nparams].theta0 < 0.0) || - (params[nparams].cutoff < 0.0) || (params[nparams].rho <= 0.0)) + (params[nparams].cutoff < 0.0)) error->one(FLERR, "Illegal {} parameter", substyle[variant]); nparams++; diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 9e4b717780..e69668b5bd 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -40,7 +40,7 @@ class PairNb3bHarmonic : public Pair { protected: struct Param { double k_theta, theta0, cutoff; - double rho; // added for screened harmonic style + double invrho; // for screened harmonic style double cut, cutsq; int ielement, jelement, kelement; }; diff --git a/src/MANYBODY/pair_nb3b_screened.cpp b/src/MANYBODY/pair_nb3b_screened.cpp index 48ca91c6db..d66945d563 100644 --- a/src/MANYBODY/pair_nb3b_screened.cpp +++ b/src/MANYBODY/pair_nb3b_screened.cpp @@ -63,8 +63,8 @@ void PairNb3bScreened::threebody(Param *paramij, Param *paramik, Param *paramijk // // Uijk=k/2(theta-theta0)**2 * exp[-(rij/rhoij+rik/rhoik)] // - rho1inv = paramij->rho; - rho2inv = paramik->rho; + rho1inv = paramij->invrho; + rho2inv = paramik->invrho; scr = exp(-r1 * rho1inv - r2 * rho2inv); dtheta = acos(c) - paramijk->theta0;