diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 9afd0d1b98..dd6536c15c 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -994,6 +994,7 @@ Additional pair styles that are less commonly used. * ``src/EXTRA-PAIR``: filenames -> commands * :doc:`pair_style ` +* ``examples/PACKAGES/dispersion`` ---------- diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index e761ab5b2a..071271f717 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -32,7 +32,9 @@ Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would typically be used with a machine learning potential that was trained with results from plain DFT calculations without the dispersion -correction through pair_style hybrid/overlay. +correction through pair_style hybrid/overlay. ML potentials are often +combined *a posteriori* with dispersion energy-correction schemes (see +*e.g.* :ref:`(Qamar) ` and :ref:`(Batatia) `). The energy contribution :math:`E_i` for an atom :math:`i` is given by: @@ -139,10 +141,18 @@ none **(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). +.. _Qamar: + +**(Qamar)** M. Qamar, M. Mrovec, T. Lysogorskiy, A. Bochkarev, and R. Drautz, J. Chem. Theory Comput. 19, 5151 (2023). + +.. _Batatia: + +**(Batatia)** I. Batatia, *et al.*, arXiv:2401.0096 (2023). + .. _Grimme2: -**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759. +**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011). .. _Sherrill: -**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780. +**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bf546b08f5..b0831040d1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -249,6 +249,7 @@ basename Bashford bashrc Baskes +Batatia Batra Bayly bb @@ -3073,6 +3074,7 @@ qE qeff qelectron qeq +Qamar QeQ QEq qfactor diff --git a/examples/PACKAGES/dispersion/README b/examples/PACKAGES/dispersion/README new file mode 100644 index 0000000000..e9bda4ef2a --- /dev/null +++ b/examples/PACKAGES/dispersion/README @@ -0,0 +1,7 @@ +To run these examples, one needs to compile LAMMPS with the ML-PACE (-DPKG_ML-PACE=ON) and the EXTRA-PAIR packages (-DPKG_EXTRA-PAIR=ON). + +These examples show how to combine a short-ranged ML potential with a dispersion correction scheme. Here we combine a general-purpose ACE potential for carbon (10.1021/acs.jctc.2c01149), with two different dispersion correction schemes: + - D2 (a pure two-body potential, here tabulated) + - D3 (a many-body potential, implemented in LAMMPS). + +We perform an artificially-accelerated melting of a simple cubic carbon crystal. diff --git a/examples/PACKAGES/dispersion/in.d2 b/examples/PACKAGES/dispersion/in.d2 new file mode 100644 index 0000000000..e88dedf730 --- /dev/null +++ b/examples/PACKAGES/dispersion/in.d2 @@ -0,0 +1,36 @@ +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 region box + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * table potential_files/d2.table D2 9.0 + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp +thermo 10 +run 1000 + diff --git a/examples/PACKAGES/dispersion/in.d3 b/examples/PACKAGES/dispersion/in.d3 new file mode 100644 index 0000000000..d593ca9114 --- /dev/null +++ b/examples/PACKAGES/dispersion/in.d3 @@ -0,0 +1,36 @@ +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 region box + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp +thermo 10 +run 1000 + diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang new file mode 100644 index 0000000000..3591d53589 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang @@ -0,0 +1,212 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * table potential_files/d2.table D2 9.0 +Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 +WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +WARNING: 2386 of 20000 distance values in table 1e-06 with relative error +WARNING: over D2 to re-computed values (src/pair_table.cpp:474) + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp +thermo 10 +run 1000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes + Step Time PotEng Press Density TotEng v_dUpace v_dUd2 Temp + 0 0 -262.26589 -9971.6713 0.18493 -236.43971 -0.2577066 -0.0045592958 200 + 10 0.01 -261.95135 -9935.7706 0.18493 -236.30907 -0.2573846 -0.0045667539 198.57595 + 20 0.02 -261.06474 -9829.6856 0.18493 -235.62735 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7466.1309 + 960 0.96 -5773.5123 -590.79699 0.18493 -4794.2228 -5.7598081 -0.013704216 7583.6967 + 970 0.97 -5788.1056 1438.5817 0.18493 -4770.2505 -5.7743365 -0.013769191 7882.3525 + 980 0.98 -5777.3848 1358.3372 0.18493 -4744.4946 -5.7632772 -0.014107597 7998.7847 + 990 0.99 -5759.8854 659.65953 0.18493 -4721.466 -5.7458533 -0.014032133 8041.6037 + 1000 1 -5762.1992 1429.2926 0.18493 -4700.3872 -5.7480845 -0.014114688 8222.7581 +Loop time of 34.9571 on 1 procs for 1000 steps with 1000 atoms + +Performance: 2.472 ns/day, 9.710 hours/ns, 28.606 timesteps/s, 28.606 katom-step/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 34.836 | 34.836 | 34.836 | 0.0 | 99.65 +Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.29 +Comm | 0.0068922 | 0.0068922 | 0.0068922 | 0.0 | 0.02 +Output | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 +Modify | 0.0089558 | 0.0089558 | 0.0089558 | 0.0 | 0.03 +Other | | 0.002429 | | | 0.01 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2119 ave 2119 max 2119 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24647 ave 24647 max 24647 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14952 ave 14952 max 14952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24647 +Ave neighs/atom = 24.647 +Neighbor list builds = 73 +Dangerous builds = 0 + +Total wall time: 0:00:35 diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang new file mode 100644 index 0000000000..8fdd6404b5 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang @@ -0,0 +1,207 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp +thermo 10 +run 1000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair dispersion/d3, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes + Step Time PotEng Press Density TotEng v_Upace v_Ud3 Temp + 0 0 -269.22784 -10163.81 0.18493 -243.40166 -0.2577066 -0.011521241 200 + 10 0.01 -268.91964 -10127.847 0.18493 -243.27102 -0.25738458 -0.011535063 198.62494 + 20 0.02 -268.05119 -10021.494 0.18493 -242.5888 -0.25647533 -0.011575864 197.18284 + 30 0.03 -266.79002 -9857.2901 0.18493 -241.57047 -0.25514731 -0.011642708 195.30224 + 40 0.04 -265.45358 -9649.9442 0.18493 -240.56451 -0.25371725 -0.011736332 192.743 + 50 0.05 -264.54017 -9399.8893 0.18493 -239.28691 -0.25268225 -0.011857921 195.56328 + 60 0.06 -264.84455 -9107.3451 0.18493 -237.76286 -0.25283226 -0.012012287 209.72282 + 70 0.07 -267.54089 -8854.1606 0.18493 -235.93446 -0.25532927 -0.012211616 244.7627 + 80 0.08 -274.69989 -8711.2474 0.18493 -233.58133 -0.26221917 -0.012480714 318.42543 + 90 0.09 -291.68522 -8756.6345 0.18493 -230.28474 -0.27882098 -0.012864244 475.4903 + 100 0.1 -336.53367 -9016.4269 0.18493 -225.24755 -0.32311293 -0.013420742 861.80867 + 110 0.11 -462.90616 -8357.1414 0.18493 -219.19569 -0.44877872 -0.014127434 1887.3136 + 120 0.12 -664.15468 -5565.4794 0.18493 -231.32848 -0.6492232 -0.014931481 3351.841 + 130 0.13 -951.27098 -4652.5905 0.18493 -296.51652 -0.93543038 -0.015840607 5070.4715 + 140 0.14 -1205.6849 -3059.3194 0.18493 -401.34104 -1.1889266 -0.016758343 6228.9038 + 150 0.15 -1368.2885 -3497.3843 0.18493 -536.7151 -1.3504708 -0.017817669 6439.7716 + 160 0.16 -1520.501 -6000.4048 0.18493 -684.00631 -1.5015432 -0.018957846 6477.8828 + 170 0.17 -1677.3308 -5214.7894 0.18493 -832.38224 -1.6573798 -0.019950977 6543.3498 + 180 0.18 -2036.1717 -6040.7531 0.18493 -1010.1766 -2.0151604 -0.021011265 7945.3889 + 190 0.19 -2426.025 -487.78008 0.18493 -1241.4345 -2.4041702 -0.021854823 9173.5651 + 200 0.2 -2649.652 -2086.9328 0.18493 -1497.0738 -2.6266612 -0.022990776 8925.6586 + 210 0.21 -2905.7206 -4044.8259 0.18493 -1752.1211 -2.8818676 -0.023853045 8933.5677 + 220 0.22 -3203.3911 288.82854 0.18493 -2015.2741 -3.1789474 -0.024443725 9200.8743 + 230 0.23 -3447.7955 1829.3253 0.18493 -2294.2011 -3.4229059 -0.024889587 8933.5277 + 240 0.24 -3649.3383 -844.48619 0.18493 -2554.8833 -3.6239948 -0.025343484 8475.5482 + 250 0.25 -3922.1756 -1174.8574 0.18493 -2804.68 -3.8967376 -0.025438016 8653.9761 + 260 0.26 -4102.7824 -939.91049 0.18493 -3042.8292 -4.0770147 -0.02576773 8208.3634 + 270 0.27 -4256.3052 -1049.3894 0.18493 -3264.1472 -4.2304066 -0.025898538 7683.3516 + 280 0.28 -4448.3259 413.88293 0.18493 -3468.6691 -4.4219661 -0.026359771 7586.5408 + 290 0.29 -4598.6994 -1514.3544 0.18493 -3664.9764 -4.5723737 -0.026325728 7230.8268 + 300 0.3 -4766.7768 -1227.1717 0.18493 -3847.0265 -4.7401544 -0.026622463 7122.6211 + 310 0.31 -4897.8433 -889.83589 0.18493 -4018.537 -4.8709081 -0.026935247 6809.4191 + 320 0.32 -5002.8382 -932.43967 0.18493 -4177.0644 -4.9756735 -0.027164737 6394.8594 + 330 0.33 -5136.2116 634.66692 0.18493 -4326.4989 -5.1090176 -0.027194004 6270.4807 + 340 0.34 -5275.1001 568.17936 0.18493 -4468.5857 -5.2477786 -0.027321502 6245.7125 + 350 0.35 -5357.0809 408.84517 0.18493 -4598.2143 -5.3296099 -0.027470942 5876.7239 + 360 0.36 -5419.0026 1796.4367 0.18493 -4716.1124 -5.3913649 -0.027637632 5443.2379 + 370 0.37 -5463.3559 -3068.041 0.18493 -4818.7605 -5.4355423 -0.027813594 4991.7992 + 380 0.38 -5580.6461 -304.67279 0.18493 -4912.0844 -5.5528568 -0.027789339 5177.3962 + 390 0.39 -5641.4967 148.18125 0.18493 -4999.847 -5.6136572 -0.027839476 4968.9867 + 400 0.4 -5665.4653 369.42211 0.18493 -5081.4437 -5.6374901 -0.027975159 4522.7106 + 410 0.41 -5727.4286 -1574.6321 0.18493 -5154.123 -5.6993182 -0.028110465 4439.7247 + 420 0.42 -5803.826 610.74413 0.18493 -5221.4478 -5.7756645 -0.028161516 4509.9843 + 430 0.43 -5850.4029 2172.9548 0.18493 -5286.4767 -5.8222074 -0.028195559 4367.0904 + 440 0.44 -5869.2916 -679.92811 0.18493 -5343.1567 -5.8411375 -0.028154024 4074.4308 + 450 0.45 -5912.3342 -577.02779 0.18493 -5394.3218 -5.8841456 -0.028188608 4011.5301 + 460 0.46 -5967.1367 850.99628 0.18493 -5441.6429 -5.9387568 -0.028379849 4069.466 + 470 0.47 -5993.0037 -1787.4629 0.18493 -5484.4184 -5.9644216 -0.028582147 3938.526 + 480 0.48 -6026.5187 -144.22806 0.18493 -5522.0869 -5.9978628 -0.028655951 3906.3609 + 490 0.49 -6058.3397 -45.646348 0.18493 -5555.5067 -6.0295665 -0.028773239 3893.98 + 500 0.5 -6094.053 764.47978 0.18493 -5584.5286 -6.0653038 -0.028749181 3945.7985 + 510 0.51 -6098.8878 906.01959 0.18493 -5610.4273 -6.070001 -0.028886805 3782.6771 + 520 0.52 -6080.1583 54.99003 0.18493 -5630.1057 -6.0511675 -0.028990843 3485.2438 + 530 0.53 -6117.0422 -1673.4592 0.18493 -5643.3456 -6.0880145 -0.029027675 3668.3448 + 540 0.54 -6151.4264 -524.82139 0.18493 -5651.1622 -6.1223536 -0.029072849 3874.0869 + 550 0.55 -6170.7654 1712.0999 0.18493 -5655.2802 -6.1417382 -0.029027209 3991.9593 + 560 0.56 -6166.8009 -477.56946 0.18493 -5653.6954 -6.1377583 -0.029042602 3973.5309 + 570 0.57 -6160.7091 -361.66608 0.18493 -5647.2641 -6.1315307 -0.029178391 3976.1597 + 580 0.58 -6173.9145 325.00145 0.18493 -5635.2676 -6.1445792 -0.029335346 4171.3251 + 590 0.59 -6167.1178 -80.037617 0.18493 -5618.4987 -6.1375514 -0.029566418 4248.5508 + 600 0.6 -6148.2177 916.0679 0.18493 -5596.6135 -6.118551 -0.029666683 4271.6675 + 610 0.61 -6125.7165 -1139.7588 0.18493 -5569.1718 -6.095964 -0.029752453 4309.927 + 620 0.62 -6142.796 308.70088 0.18493 -5536.1149 -6.112915 -0.029880966 4698.1874 + 630 0.63 -6129.9383 -47.803419 0.18493 -5500.3524 -6.1000374 -0.029900918 4875.5639 + 640 0.64 -6099.3919 -923.16834 0.18493 -5462.9283 -6.0694692 -0.029922646 4928.8258 + 650 0.65 -6084.579 -244.8304 0.18493 -5424.1831 -6.0544676 -0.03011135 5114.1586 + 660 0.66 -6066.472 465.56678 0.18493 -5385.1376 -6.0362355 -0.030236485 5276.3088 + 670 0.67 -6047.6719 2243.8323 0.18493 -5346.1225 -6.0173701 -0.030301802 5432.8556 + 680 0.68 -6022.6745 -1836.221 0.18493 -5310.102 -5.9922687 -0.030405809 5518.2188 + 690 0.69 -5978.8342 -1304.3184 0.18493 -5273.8837 -5.9482612 -0.030573058 5459.1937 + 700 0.7 -5991.2943 323.69703 0.18493 -5238.9272 -5.9606473 -0.030647003 5826.3913 + 710 0.71 -5986.361 1186.1641 0.18493 -5203.6284 -5.955542 -0.030819088 6061.545 + 720 0.72 -5954.192 1799.9381 0.18493 -5171.8208 -5.9232663 -0.030925694 6058.7458 + 730 0.73 -5916.014 -865.73853 0.18493 -5143.0037 -5.8848943 -0.031119775 5986.2542 + 740 0.74 -5910.7744 -68.556634 0.18493 -5116.9017 -5.8795688 -0.031205553 6147.8139 + 750 0.75 -5906.9676 1246.8702 0.18493 -5092.9874 -5.8757585 -0.031209094 6303.5288 + 760 0.76 -5906.4776 -1405.1682 0.18493 -5071.3811 -5.8751637 -0.031313926 6467.0548 + 770 0.77 -5905.3464 472.50467 0.18493 -5052.9549 -5.8738552 -0.031491229 6600.9884 + 780 0.78 -5924.2458 -921.98835 0.18493 -5037.7723 -5.8926544 -0.031591446 6864.9221 + 790 0.79 -5889.7281 732.94871 0.18493 -5028.07 -5.8578394 -0.031888732 6672.7498 + 800 0.8 -5867.9863 -1134.0193 0.18493 -5022.002 -5.8359232 -0.032063073 6551.3705 + 810 0.81 -5871.8994 -497.25772 0.18493 -5017.3082 -5.8399785 -0.031920926 6618.0234 + 820 0.82 -5856.2899 1604.2619 0.18493 -5013.7387 -5.8242906 -0.031999275 6524.7848 + 830 0.83 -5888.4995 56.403587 0.18493 -5009.9563 -5.8562217 -0.03227779 6803.5092 + 840 0.84 -5871.8315 -988.18571 0.18493 -5005.5991 -5.8393187 -0.032512823 6708.1738 + 850 0.85 -5882.2676 -283.23078 0.18493 -5001.9778 -5.8493059 -0.032961676 6817.0352 + 860 0.86 -5912.3952 1375.4443 0.18493 -4996.3864 -5.8794797 -0.032915526 7093.6467 + 870 0.87 -5903.9361 2796.9283 0.18493 -4991.8252 -5.870891 -0.033045076 7063.4607 + 880 0.88 -5861.8081 -908.29232 0.18493 -4987.1597 -5.8284887 -0.033319488 6773.3479 + 890 0.89 -5863.4157 -810.75451 0.18493 -4979.9225 -5.8299552 -0.033460475 6841.8425 + 900 0.9 -5884.9039 1572.2795 0.18493 -4969.4764 -5.8514328 -0.033471119 7089.145 + 910 0.91 -5833.544 13.186931 0.18493 -4955.7993 -5.799849 -0.033695039 6797.3258 + 920 0.92 -5817.465 -685.96605 0.18493 -4938.0488 -5.7839051 -0.033559888 6810.2703 + 930 0.93 -5839.4058 920.09219 0.18493 -4916.1996 -5.80616 -0.033245799 7149.3836 + 940 0.94 -5832.3164 1320.7198 0.18493 -4890.4343 -5.7993605 -0.032955909 7294.0108 + 950 0.95 -5810.697 878.78702 0.18493 -4861.7787 -5.7775761 -0.033120875 7348.5002 + 960 0.96 -5788.1088 -215.7805 0.18493 -4829.6714 -5.7551007 -0.033008172 7422.2166 + 970 0.97 -5781.4329 -339.90628 0.18493 -4796.3086 -5.7484812 -0.032951633 7628.8817 + 980 0.98 -5781.351 2087.8844 0.18493 -4761.7049 -5.7486537 -0.032697256 7896.2219 + 990 0.99 -5762.4416 -238.18485 0.18493 -4725.7458 -5.7296635 -0.032778098 8028.2559 + 1000 1 -5722.4631 -413.78218 0.18493 -4691.9647 -5.6896424 -0.032820679 7980.2627 +Loop time of 49.5358 on 1 procs for 1000 steps with 1000 atoms + +Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s, 20.187 katom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.328 | 49.328 | 49.328 | 0.0 | 99.58 +Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.37 +Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.02 +Output | 0.0021156 | 0.0021156 | 0.0021156 | 0.0 | 0.00 +Modify | 0.0081661 | 0.0081661 | 0.0081661 | 0.0 | 0.02 +Other | | 0.002316 | | | 0.00 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4433 ave 4433 max 4433 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 113113 ave 113113 max 113113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15148 ave 15148 max 15148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 113113 +Ave neighs/atom = 113.113 +Neighbor list builds = 72 +Dangerous builds = 0 + +Total wall time: 0:00:49 diff --git a/examples/PACKAGES/dispersion/potential_files/c_ace.yace b/examples/PACKAGES/dispersion/potential_files/c_ace.yace new file mode 100644 index 0000000000..51c00eaa7e --- /dev/null +++ b/examples/PACKAGES/dispersion/potential_files/c_ace.yace @@ -0,0 +1,484 @@ +elements: [C] +E0: [0] +deltaSplineBins: 0.001 +embeddings: + 0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 6, lmax: 6, nradbasemax: 20, radbasename: ChebExpCos, radparameters: [5.25], radcoefficients: [[[-0.0041203432560571792, -0.064593121529619893, 0.17582379121718966, 0.6739179112611895, 0.56851987465018261, -0.25019624063914025, -0.48140703633327014, -0.11958789728030561, 0.14211221178069974, 0.25761450203102332, -0.12875117979087, -0.18674000350793851, 0.29989009726500693, -0.025104058134365399, -0.16025666035057917, -0.032974027642877726, 0.17772398924112806, -0.21270014111670607, 0.23859452909386253, -0.12951583047610216], [-0.060025366899507167, 0.15694591364868665, 0.2193836772331868, 0.38169992213099696, 0.26109064286975392, 0.016408289614982537, -0.132732341780402, -0.21137481257567642, -0.069088968633111203, 0.19853953463963173, -0.0050128642822902291, -0.16753927018870979, 0.2315931785609171, 0.1199226726881412, -0.29904431229968176, 0.090636696365066355, 0.33644560840540744, -0.48640128686911982, 0.32762220361321159, -0.11055261565915846], [0.10231447247806104, 0.27862218552545748, 0.54240255458840425, 0.17921421273237026, -0.032947432825776585, -0.11752713808435113, -0.070877448899669404, -0.22156531702035376, -0.057580697844613705, 0.30326365380233294, 0.009728501619093069, -0.26046927263644604, 0.18948368932791229, 0.066338478837012743, -0.27354908017332624, 0.066084278942988295, 0.25634179926987222, -0.42737202266280505, 0.32289829790801183, -0.11418810927821943], 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