From 6392d2441174670bf1316c5bf9c4cae4f14530df Mon Sep 17 00:00:00 2001 From: jstewa Date: Wed, 23 Sep 2020 10:04:09 -0600 Subject: [PATCH 01/84] Added an electronic stopping fix (fix_elec_drag.*) to USER-MISC/, with corresponding examples in examples/USER/misc/ --- .../USER/misc/elec_drag/CuNb_ZL4.eam.alloy | 7008 +++++++++++++++++ examples/USER/misc/elec_drag/README | 54 + examples/USER/misc/elec_drag/Si.tersoff.zbl | 18 + examples/USER/misc/elec_drag/in.cascade_CuNb | 38 + examples/USER/misc/elec_drag/in.cascade_SiSi | 36 + examples/USER/misc/elec_drag/log.cascase_CuNb | 191 + examples/USER/misc/elec_drag/log.cascase_SiSi | 189 + src/USER-MISC/README | 1 + src/USER-MISC/fix_elec_drag.cpp | 201 + src/USER-MISC/fix_elec_drag.h | 55 + 10 files changed, 7791 insertions(+) create mode 100644 examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy create mode 100644 examples/USER/misc/elec_drag/README create mode 100644 examples/USER/misc/elec_drag/Si.tersoff.zbl create mode 100644 examples/USER/misc/elec_drag/in.cascade_CuNb create mode 100644 examples/USER/misc/elec_drag/in.cascade_SiSi create mode 100644 examples/USER/misc/elec_drag/log.cascase_CuNb create mode 100644 examples/USER/misc/elec_drag/log.cascase_SiSi create mode 100644 src/USER-MISC/fix_elec_drag.cpp create mode 100644 src/USER-MISC/fix_elec_drag.h diff --git a/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy b/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy new file mode 100644 index 0000000000..cef9855ec0 --- /dev/null +++ b/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy @@ -0,0 +1,7008 @@ +#1 CuNb Potential corrected to heat of mixing in BCC and dilute FCC +#2 created by Liang Zhang on June 6th 2011 +#3 Cu-(Mishin) and Nb-(Ackland) +2 Cu Nb +5000 0.004 5000 0.0012000000000000001 5.506786 +29 63.546 3.615000 FCC +-2.0090873e-7 -0.04222417997574 -0.08362811824463 -0.1242266527848 -0.16403441126959 +-0.20306581317302 -0.24133507203989 -0.27885619708827 -0.3156429948529 -0.35170907169327 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0000000000..583a08391f --- /dev/null +++ b/examples/USER/misc/elec_drag/README @@ -0,0 +1,54 @@ +// --------------------------------------------------------------------- + + VERSION: JULY, 2018 + +// --------------------------------------------------------------------- + + This package contains the commands necessary to calculate and apply + electronic stopping effects via an inelastic energy-loss (IEL) force. + A detailed description of this method can be found in the following + papers: + + J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, + R. Dingreville (2018) Characterizing single isolated radiation-damage + events from molecular dynamics via virtual diffraction methods. + Journal of Applied Physics, 123(16), 165902. + + C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife + (2020) Multiscale simulations of electron and ion dynamics in + self-irradiated silicon. Physical Review B, 102(2), 024107. + +// --------------------------------------------------------------------- + + USAGE AND INPUT: + + fix_elec_drag: Calculates electronic stopping power and cumulative + energy lost to the electron gas via a quadratic + functional and applies a drag force to the classical + equations of motion for atoms moving above some + cutoff velocity. + + Usage : fix edrag all elec/drag 4.63 3.3e-3 4.0e-8 + + Input : - Lower energy cutoff (Upper cutoff is assumed + to be 2x this value for truncation) + - Linear coefficient + - Quadratic coefficient (Usually taken = 0) + +// --------------------------------------------------------------------- + + AUTHOR INFORMATION: + + The primary contributors to this package are: + Stephen M. Foiles (Sandia National Laboratories) + James A. Stewart (Sandia National Laboratories) + +// --------------------------------------------------------------------- + + ACKNOWLEDGEMENTS: + + Thanks for additional contributions and development goes to: + Remi Dingreville (Sandia National Laboratories) + Elton Y. Chen (Sandia National Laboratories) + +// --------------------------------------------------------------------- diff --git a/examples/USER/misc/elec_drag/Si.tersoff.zbl b/examples/USER/misc/elec_drag/Si.tersoff.zbl new file mode 100644 index 0000000000..431de90089 --- /dev/null +++ b/examples/USER/misc/elec_drag/Si.tersoff.zbl @@ -0,0 +1,18 @@ +# Tersoff pair style parameters for various elements and/or mixtures +# Multiple entries can be added to this file, LAMMPS reads the ones it needs +# +# The following entries are in LAMMPS "metal" units (all others are unitless): +# A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units +# +# These parameters are from the following papers and adapted to be used in the LAMMPS formalism: +# Tersoff (1988) New empirical approach for the structure and energy of covlent systems. Phys Rev B, 37, 6991 - 7000. +# Devanathan et al. (1998) Displacement threshold energies in beta-SiC. J Nucl Mater, 253, 47 - 52. +# +# Z_i and Z_j are the charges of the ith and jth nuclei from the coulomb potential +# ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function +# +# +# Format of a single entry (one or more lines): +# element 1, element 2, element 3, m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale + +Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 0.15 2.4799 1.8308e3 14 14 0.95 14 diff --git a/examples/USER/misc/elec_drag/in.cascade_CuNb b/examples/USER/misc/elec_drag/in.cascade_CuNb new file mode 100644 index 0000000000..86ecab3033 --- /dev/null +++ b/examples/USER/misc/elec_drag/in.cascade_CuNb @@ -0,0 +1,38 @@ +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 3.597 + +region box block -15 15 -15 15 -15 15 +create_box 2 box +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb + +mass 1 63.546 +mass 2 92.90638 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 diff --git a/examples/USER/misc/elec_drag/in.cascade_SiSi b/examples/USER/misc/elec_drag/in.cascade_SiSi new file mode 100644 index 0000000000..1ea22173a6 --- /dev/null +++ b/examples/USER/misc/elec_drag/in.cascade_SiSi @@ -0,0 +1,36 @@ +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 + +region box block -15 15 -15 15 -15 15 +create_box 1 box +create_atoms 1 box + +pair_style tersoff/zbl +pair_coeff * * Si.tersoff.zbl Si + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 diff --git a/examples/USER/misc/elec_drag/log.cascase_CuNb b/examples/USER/misc/elec_drag/log.cascase_CuNb new file mode 100644 index 0000000000..b075da0074 --- /dev/null +++ b/examples/USER/misc/elec_drag/log.cascase_CuNb @@ -0,0 +1,191 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 3.597 +Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000 + +region box block -15 15 -15 15 -15 15 +create_box 2 box +Created orthogonal box = (-53.955000 -53.955000 -53.955000) to (53.955000 53.955000 53.955000) + 2 by 2 by 4 MPI processor grid +create_atoms 1 box +Created 108000 atoms + create_atoms CPU = 0.002 seconds + +pair_style eam/alloy +pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb + +mass 1 63.546 +mass 2 92.90638 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.506786 + ghost atom cutoff = 7.506786 + binsize = 3.753393, bins = 29 29 29 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.20 | 10.47 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 18322 -382316.35 255774.5 0 + 20 2.6647604e-06 0.00022494231 18308.42 -382179.62 255584.93 52.356667 + 40 1.1679999e-06 0.00025990893 18297.517 -382035.55 255432.72 60.488565 + 60 7.7212205e-07 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-379986.04 253228.45 214.28121 + 880 9.4865542e-08 0.00092382249 18138.358 -379968.91 253210.87 214.72025 + 900 9.4328102e-08 0.00092571421 18137.525 -379957.71 253199.24 215.15607 + 920 9.4080772e-08 0.00092759795 18137.116 -379952.43 253193.53 215.59003 + 940 9.411979e-08 0.00092947946 18137.131 -379953.08 253193.74 216.02348 + 960 9.4445831e-08 0.00093136447 18137.571 -379959.65 253199.88 216.45774 + 980 9.5064438e-08 0.00093325877 18138.435 -379972.15 253211.94 216.89415 + 1000 9.5986287e-08 0.0009351683 18139.723 -379990.58 253229.93 217.33411 + 1020 9.7227647e-08 0.00093709927 18141.437 -380014.95 253253.85 217.77904 + 1040 9.8811125e-08 0.00093905828 18143.576 -380045.26 253283.72 218.23048 + 1060 1.0076676e-07 0.00094105243 18146.142 -380081.54 253319.54 218.69009 + 1080 1.0313314e-07 0.00094308952 18149.136 -380123.8 253361.32 219.15967 + 1100 1.0595985e-07 0.00094517823 18152.558 -380172.05 253409.09 219.64123 + 1120 1.0930985e-07 0.00094732832 18156.41 -380226.32 253462.87 220.13705 + 1140 1.132636e-07 0.000949551 18160.694 -380286.64 253522.68 220.64974 + 1160 1.1792417e-07 0.00095185927 18165.412 -380353.04 253588.54 221.1823 + 1180 1.2342496e-07 0.00095426848 18170.567 -380425.55 253660.5 221.73831 + 1200 1.2994083e-07 0.00095679702 18176.161 -380504.23 253738.59 222.32204 + 1220 1.3770383e-07 0.00095946728 18182.197 -380589.11 253822.86 222.93869 + 1240 1.4702749e-07 0.00096230702 18188.679 -380680.26 253913.35 223.59472 + 1260 1.5834556e-07 0.00096535133 18195.613 -380777.75 254010.14 224.29828 + 1280 1.7227762e-07 0.00096864561 18203.002 -380881.67 254113.29 225.05993 + 1300 1.897315e-07 0.00097225015 18210.853 -380992.1 254222.89 225.89367 + 1320 2.1209523e-07 0.00097624755 18219.173 -381109.18 254339.04 226.81871 + 1340 2.4160263e-07 0.00098075538 18227.971 -381233.03 254461.86 227.86238 + 1360 2.8207358e-07 0.00098594918 18237.256 -381363.86 254591.48 229.0655 + 1380 3.4063727e-07 0.00099210804 18247.042 -381501.9 254728.09 230.49294 + 1400 4.322825e-07 0.00099971618 18257.343 -381647.47 254871.9 232.25731 + 1420 5.9482769e-07 0.0010097306 18268.179 -381801.05 255023.16 234.58112 + 1440 9.6055241e-07 0.0010245153 18279.561 -381963.38 255182.06 238.01409 + 1460 2.6487585e-06 0.0010540252 18291.412 -382135.65 255347.49 244.87092 + 1480 1.6540131e-06 0.0011473577 18286.353 -382087.11 255276.87 266.56651 + 1500 7.7231163e-07 0.0011698578 18273.103 -381907.39 255091.9 271.79306 + 1520 5.0196808e-07 0.0011823587 18260.401 -381732.97 254914.58 274.69466 + 1540 3.7028814e-07 0.0011910172 18248.126 -381563.62 254743.22 276.70297 + 1560 2.9266906e-07 0.0011976261 18236.229 -381399.08 254577.14 278.23481 + 1580 2.4170771e-07 0.0012029632 18224.682 -381239.13 254415.96 279.47106 + 1600 2.0581226e-07 0.0012074372 18213.468 -381083.61 254259.4 280.50668 + 1620 1.7924561e-07 0.0012112887 18202.573 -380932.4 254107.31 281.39766 + 1640 1.5884307e-07 0.0012146714 18191.986 -380785.4 253959.52 282.1797 + 1660 1.4272115e-07 0.0012176891 18181.701 -380642.51 253815.94 282.87696 + 1680 1.2968815e-07 0.0012204153 18171.711 -380503.67 253676.47 283.5065 + 1700 1.1895537e-07 0.0012229038 18162.009 -380368.82 253541.04 284.08082 + 1720 1.0998022e-07 0.0012251951 18152.594 -380237.91 253409.6 284.60934 + 1740 1.0237742e-07 0.0012273205 18143.459 -380110.88 253282.08 285.09933 + 1760 9.5866108e-08 0.0012293045 18134.603 -379987.7 253158.44 285.55651 + 1780 9.0236829e-08 0.0012311671 18126.022 -379868.34 253038.65 285.98547 + 1800 8.5330251e-08 0.0012329241 18117.714 -379752.77 252922.68 286.38994 + 1820 8.1023028e-08 0.0012345889 18109.677 -379640.95 252810.48 286.77299 + 1840 7.7218826e-08 0.0012361724 18101.908 -379532.87 252702.03 287.13719 + 1860 7.384063e-08 0.0012376841 18094.407 -379428.5 252597.32 287.48469 + 1880 7.0826602e-08 0.0012391317 18087.172 -379327.83 252496.32 287.81735 + 1900 6.8126364e-08 0.0012405221 18080.201 -379230.84 252399 288.13672 + 1920 6.5698544e-08 0.0012418611 18073.494 -379137.51 252305.37 288.44417 + 1940 6.3508807e-08 0.0012431539 18067.049 -379047.83 252215.39 288.7409 + 1960 6.1528608e-08 0.0012444049 18060.865 -378961.79 252129.06 289.02794 + 1980 5.9733936e-08 0.0012456182 18054.941 -378879.37 252046.37 289.3062 + 2000 5.8104457e-08 0.0012467971 18049.277 -378800.57 251967.3 289.57652 +Loop time of 32.2671 on 16 procs for 2000 steps with 108000 atoms + +Performance: 0.000 ns/day, 77129.149 hours/ns, 61.983 timesteps/s +98.2% CPU use with 16 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.828 | 28.038 | 28.257 | 2.5 | 86.89 +Neigh | 0.11693 | 0.119 | 0.1208 | 0.4 | 0.37 +Comm | 1.1116 | 1.3315 | 1.5544 | 11.5 | 4.13 +Output | 1.1689 | 1.1693 | 1.1739 | 0.1 | 3.62 +Modify | 1.3304 | 1.3421 | 1.3515 | 0.6 | 4.16 +Other | | 0.2677 | | | 0.83 + +Nlocal: 6750.00 ave 6782 max 6721 min +Histogram: 2 2 0 3 2 2 1 1 1 2 +Nghost: 11502.0 ave 11531 max 11470 min +Histogram: 2 1 1 1 2 2 3 0 2 2 +Neighs: 472501.0 ave 475010 max 470641 min +Histogram: 2 1 3 2 2 2 1 1 1 1 + +Total # of neighbors = 7560018 +Ave neighs/atom = 70.000167 +Neighbor list builds = 8 +Dangerous builds = 1 +Total wall time: 0:00:32 diff --git a/examples/USER/misc/elec_drag/log.cascase_SiSi b/examples/USER/misc/elec_drag/log.cascase_SiSi new file mode 100644 index 0000000000..b7a7fd0dae --- /dev/null +++ b/examples/USER/misc/elec_drag/log.cascase_SiSi @@ -0,0 +1,189 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -15 15 -15 15 -15 15 +create_box 1 box +Created orthogonal box = (-81.465000 -81.465000 -81.465000) to (81.465000 81.465000 81.465000) + 2 by 2 by 4 MPI processor grid +create_atoms 1 box +Created 216000 atoms + create_atoms CPU = 0.004 seconds + +pair_style tersoff/zbl +pair_coeff * * Si.tersoff.zbl Si + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 66 66 66 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 6509.9241 -999992.11 181757.49 0 + 20 5.8535376e-06 0.00018285984 6504.2109 -999911.08 181597.97 78.573248 + 40 7.3437077e-06 0.00032558782 6501.6468 -999900.7 181526.38 139.85652 + 60 5.7782387e-06 0.00048338337 6499.9817 -999922.1 181479.89 207.59157 + 80 1.7803041e-05 0.00062201376 6498.3851 -999937.11 181435.31 267.07596 + 100 5.7695724e-06 0.0008764226 6491.6929 -999859.81 181248.47 376.21265 + 120 1.4719757e-06 0.00092268759 6488.491 -999790.21 181159.07 396.03972 + 140 2.040106e-06 0.0009541283 6488.9044 -999815.23 181170.61 409.51037 + 160 1.1709752e-05 0.0011249721 6489.6218 -999908.14 181190.64 482.73616 + 180 1.4052166e-06 0.0012237574 6482.8292 -999761.21 181000.99 525.05834 + 200 7.0645649e-07 0.0012432698 6478.465 -999647.7 180879.15 533.40945 + 220 5.3086492e-07 0.0012554161 6475.6927 -999575.49 180801.74 538.60481 + 240 4.7640655e-07 0.0012653882 6474.3494 -999542.24 180764.24 542.86876 + 260 4.8787977e-07 0.0012749228 6474.3825 -999547.24 180765.16 546.9453 + 280 5.7550217e-07 0.0012853466 6475.7725 -999590.51 180803.97 551.40265 + 300 8.4917452e-07 0.0012989169 6478.5144 -999672.88 180880.52 557.20767 + 320 3.2530619e-06 0.0013265212 6482.5081 -999796.2 180992.03 569.02383 + 340 9.1659616e-06 0.0014955314 6481.8343 -999849.09 180973.22 641.40448 + 360 1.3432453e-05 0.0017808405 6476.4943 -999822.19 180824.12 763.54528 + 380 8.0104844e-06 0.0020958913 6469.4698 -999760.52 180628 898.31998 + 400 3.3669621e-06 0.0022009729 6464.0253 -999653.36 180475.99 943.23198 + 420 1.4887493e-05 0.0024115306 6462.9467 -999712.65 180445.87 1033.2068 + 440 7.6182614e-06 0.0025715115 6457.6166 -999632.22 180297.06 1101.5392 + 460 2.4972112e-05 0.0029551455 6450.3406 -999593.38 180093.91 1265.318 + 480 2.3561752e-05 0.0032880532 6442.0409 -999503.89 179862.18 1407.3073 + 500 1.4420455e-05 0.0035074129 6433.361 -999354.82 179619.84 1500.7814 + 520 1.1816914e-05 0.0038239154 6427.2604 -999318.69 179449.51 1635.5741 + 540 1.3748768e-05 0.0042004194 6417.4523 -999205.3 179175.67 1795.789 + 560 7.52018e-06 0.0043887882 6409.6827 -999068.82 178958.74 1875.8751 + 580 1.257523e-05 0.004616805 6405.6624 -999053.63 178846.49 1972.7564 + 600 1.9968416e-06 0.00472482 6398.5405 -998900.91 178647.65 2018.6254 + 620 1.5482324e-06 0.0047571463 6396.6815 -998862.7 178595.74 2032.3426 + 640 1.011291e-05 0.0048098552 6397.7948 -998915.97 178626.83 2054.7096 + 660 9.8205405e-06 0.0051044128 6390.8702 -998847.14 178433.49 2179.7236 + 680 7.6429983e-06 0.0053365884 6383.8042 -998748.69 178236.21 2278.1889 + 700 6.3388347e-06 0.0054927256 6378.4359 -998665.06 178086.33 2344.3656 + 720 2.3522106e-06 0.0056227115 6372.253 -998548.02 177913.7 2399.4307 + 740 6.4757544e-07 0.0056460538 6365.5083 -998369.63 177725.39 2409.3096 + 760 3.8324351e-07 0.005656035 6359.7035 -998211.79 177563.32 2413.5291 + 780 2.7394838e-07 0.005662533 6354.5359 -998070.25 177419.04 2416.2735 + 800 2.1564956e-07 0.0056674054 6349.9385 -997943.95 177290.68 2418.3296 + 820 1.8023193e-07 0.0056713554 6345.8823 -997832.36 177177.43 2419.9952 + 840 1.5702192e-07 0.0056747244 6342.3522 -997735.22 177078.87 2421.4148 + 860 1.4112901e-07 0.0056777042 6339.3392 -997652.35 176994.74 2422.6698 + 880 1.3002216e-07 0.0056804148 6336.838 -997583.66 176924.91 2423.8107 + 900 1.2228805e-07 0.0056829369 6334.8452 -997529.08 176869.27 2424.872 + 920 1.1709975e-07 0.0056853297 6333.3582 -997488.57 176827.75 2425.8784 + 940 1.1397036e-07 0.0056876388 6332.3755 -997462.1 176800.32 2426.8495 + 960 1.1263139e-07 0.0056899026 6331.8956 -997449.65 176786.92 2427.8014 + 980 1.1297372e-07 0.0056921557 6331.9175 -997451.21 176787.53 2428.7487 + 1000 1.1502522e-07 0.0056944318 6332.44 -997466.76 176802.12 2429.7058 + 1020 1.1895651e-07 0.0056967663 6333.4621 -997496.27 176830.65 2430.6875 + 1040 1.2511681e-07 0.0056991998 6334.9825 -997539.75 176873.11 2431.711 + 1060 1.3411487e-07 0.0057017822 6337.0003 -997597.17 176929.44 2432.7975 + 1080 1.4698231e-07 0.0057045791 6339.514 -997668.53 176999.62 2433.9747 + 1100 1.6551147e-07 0.0057076833 6342.5222 -997753.83 177083.61 2435.2818 + 1120 1.9300845e-07 0.0057112358 6346.0234 -997853.08 177181.37 2436.7785 + 1140 2.3618478e-07 0.0057154712 6350.015 -997966.31 177292.81 2438.564 + 1160 3.108468e-07 0.0057208289 6354.4922 -998093.58 177417.82 2440.8243 + 1180 4.6429306e-07 0.0057282929 6359.4421 -998234.93 177556.02 2443.9758 + 1200 9.2816707e-07 0.0057409335 6364.8148 -998390.27 177706.03 2449.3178 + 1220 2.0979021e-05 0.0058204095 6369.2961 -998548.29 177831.14 2482.9438 + 1240 3.2882081e-06 0.0060039745 6361.0026 -998394.02 177599.59 2560.609 + 1260 3.6924049e-06 0.0060569852 6359.1486 -998364.67 177547.82 2583.0193 + 1280 9.1658886e-06 0.0063262182 6353.595 -998323.02 177392.77 2696.8502 + 1300 6.8768211e-06 0.0064666219 6347.4618 -998210.93 177221.53 2756.1664 + 1320 6.9121863e-06 0.0066088699 6342.5533 -998134.15 177084.48 2816.2408 + 1340 7.0074085e-06 0.0067699237 6337.3331 -998056.53 176938.73 2884.2214 + 1360 1.6151257e-06 0.0068943644 6330.8472 -997929.72 176757.65 2936.7264 + 1380 5.1421721e-07 0.0069122062 6323.1882 -997723.46 176543.81 2944.2462 + 1400 2.9444595e-07 0.0069200351 6315.8333 -997521.42 176338.46 2947.5417 + 1420 2.0082068e-07 0.0069249277 6308.579 -997320.95 176135.92 2949.5985 + 1440 1.4987791e-07 0.0069284157 6301.3823 -997121.48 175934.99 2951.0631 + 1460 1.1822986e-07 0.0069310902 6294.2263 -996922.81 175735.19 2952.1847 + 1480 9.683654e-08 0.0069332389 6287.1024 -996724.81 175536.29 2953.0847 + 1500 8.1500357e-08 0.0069350221 6280.0061 -996527.43 175338.16 2953.8306 + 1520 7.0019944e-08 0.0069365379 6272.9345 -996330.63 175140.72 2954.464 + 1540 6.1135299e-08 0.0069378503 6265.8856 -996134.37 174943.92 2955.0117 + 1560 5.4075905e-08 0.0069390034 6258.8583 -995938.65 174747.71 2955.4923 + 1580 4.8345462e-08 0.0069400286 6251.8517 -995743.45 174552.09 2955.9191 + 1600 4.3610621e-08 0.0069409491 6244.8652 -995548.77 174357.03 2956.3019 + 1620 3.9639615e-08 0.0069417824 6237.8984 -995354.6 174162.51 2956.648 + 1640 3.6266563e-08 0.0069425423 6230.951 -995160.95 173968.54 2956.9632 + 1660 3.3369776e-08 0.0069432394 6224.0227 -994967.8 173775.1 2957.2521 + 1680 3.0858062e-08 0.0069438824 6217.1135 -994775.16 173582.2 2957.5182 + 1700 2.8661809e-08 0.0069444782 6210.2233 -994583.03 173389.82 2957.7644 + 1720 2.6727002e-08 0.0069450326 6203.3521 -994391.41 173197.98 2957.9934 + 1740 2.5011123e-08 0.0069455505 6196.4998 -994200.31 173006.66 2958.2069 + 1760 2.3480268e-08 0.0069460359 6189.6665 -994009.73 172815.87 2958.4068 + 1780 2.2107089e-08 0.0069464923 6182.8523 -993819.66 172625.62 2958.5946 + 1800 2.0869294e-08 0.0069469224 6176.0571 -993630.11 172435.9 2958.7713 + 1820 1.9748543e-08 0.006947329 6169.2811 -993441.1 172246.71 2958.9382 + 1840 1.8729611e-08 0.0069477141 6162.5244 -993252.61 172058.06 2959.0961 + 1860 1.7799764e-08 0.0069480797 6155.787 -993064.65 171869.96 2959.2458 + 1880 1.6948273e-08 0.0069484275 6149.0691 -992877.23 171682.39 2959.388 + 1900 1.6166034e-08 0.006948759 6142.3708 -992690.34 171495.37 2959.5234 + 1920 1.5445281e-08 0.0069490753 6135.6922 -992504.01 171308.91 2959.6525 + 1940 1.4779344e-08 0.0069493778 6129.0335 -992318.22 171123 2959.7757 + 1960 1.4162469e-08 0.0069496675 6122.3947 -992132.98 170937.64 2959.8936 + 1980 1.3589666e-08 0.0069499452 6115.776 -991948.3 170752.85 2960.0066 + 2000 1.3056587e-08 0.0069502119 6109.1776 -991764.18 170568.62 2960.1149 +Loop time of 102.285 on 16 procs for 2000 steps with 216000 atoms + +Performance: 0.000 ns/day, 1088049.652 hours/ns, 19.553 timesteps/s +99.5% CPU use with 16 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 86.624 | 87.611 | 88.388 | 6.4 | 85.65 +Neigh | 0.88619 | 0.90996 | 0.92467 | 1.3 | 0.89 +Comm | 7.3456 | 8.144 | 9.1588 | 21.2 | 7.96 +Output | 2.2851 | 2.2855 | 2.2903 | 0.1 | 2.23 +Modify | 3.0244 | 3.0283 | 3.0332 | 0.1 | 2.96 +Other | | 0.3064 | | | 0.30 + +Nlocal: 13500.0 ave 13528 max 13447 min +Histogram: 1 0 0 2 1 2 2 2 3 3 +Nghost: 7282.56 ave 7336 max 7254 min +Histogram: 3 3 2 2 2 1 2 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 16 0 0 0 0 0 0 0 0 0 +FullNghs: 378000.0 ave 378780 max 376516 min +Histogram: 1 0 0 2 1 2 2 2 3 3 + +Total # of neighbors = 6048000 +Ave neighs/atom = 28.000000 +Neighbor list builds = 56 +Dangerous builds = 24 +Total wall time: 0:01:42 diff --git a/src/USER-MISC/README b/src/USER-MISC/README index ffb1210efa..0c989f8c3c 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -51,6 +51,7 @@ dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18 fix accelerate/cos, Zheng Gong (ENS de Lyon), z.gong@outlook.com, 24 Apr 20 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 elec/drag, James Stewart (SNL), jstewa .at. sandia.gov, 23 Sep 2020 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 diff --git a/src/USER-MISC/fix_elec_drag.cpp b/src/USER-MISC/fix_elec_drag.cpp new file mode 100644 index 0000000000..186b563581 --- /dev/null +++ b/src/USER-MISC/fix_elec_drag.cpp @@ -0,0 +1,201 @@ +/* --------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------ */ + +/* --------------------------------------------------------------------- + Contributing authors: Stephen M. Foiles (SNL) + James A. Stewart (SNL) + ------------------------------------------------------------------ */ + +#include "mpi.h" +#include "math.h" +#include "string.h" +#include "stdlib.h" +#include "fix_elec_drag.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "comm.h" +#include "error.h" +#include "citeme.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +// --------------------------------------------------------------------- + +static const char cite_fix_elec_drag_c[] = + "fix_elec_drag command:\n\n" + "@Article{Stewart2018,\n" + " author = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n" + " title = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n" + " journal = { Journal of Applied Physics },\n" + " year = { 2018 },\n" + " volume = { 123 },\n" + " number = { 16 },\n" + " pages = { 165902 }\n" + "}\n\n" + "@Article{Lee2020,\n" + " author = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n" + " title = { Multiscale simulations of electron and ion dynamics in self-irradiated silicon },\n" + " journal = { Physical Review B },\n" + " year = { 2020 },\n" + " volume = { 102 },\n" + " number = { 2 },\n" + " pages = { 024107 }\n" + "}\n\n"; + +// --------------------------------------------------------------------- + +FixElecDrag::FixElecDrag(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp,narg,arg) +{ + if (narg < 3 + 3*atom->ntypes) { + error->all(FLERR,"Incorrect number of fix elec/drag arguments"); + } + + scalar_flag = 1; + global_freq = 1; + + energy_coh_in = new double[atom->ntypes+1]; + drag_fac_in_1 = new double[atom->ntypes+1]; + drag_fac_in_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + energy_coh_in[i] = atof(arg[3*i]); + drag_fac_in_1[i] = atof(arg[3*i+1]); + drag_fac_in_2[i] = atof(arg[3*i+2]); + }; + + v_min_sq = new double[atom->ntypes+1]; + v_max_sq = new double[atom->ntypes+1]; + drag_fac_1 = new double[atom->ntypes+1]; + drag_fac_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + double mvv; + mvv = 2.0*energy_coh_in[i]/force->mvv2e; + + v_min_sq[i] = 1.0*mvv/atom->mass[i]; + v_max_sq[i] = 2.0*mvv/atom->mass[i]; + + drag_fac_1[i] = drag_fac_in_1[i]; + drag_fac_2[i] = drag_fac_in_2[i]; + }; +}; + +// --------------------------------------------------------------------- + +FixElecDrag::~FixElecDrag() +{ + delete [] drag_fac_in_1; + delete [] drag_fac_in_2; + delete [] drag_fac_1; + delete [] drag_fac_2; + delete [] v_min_sq; + delete [] v_max_sq; +}; + +// --------------------------------------------------------------------- + +int FixElecDrag::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + return mask; +}; + +// --------------------------------------------------------------------- + +void FixElecDrag::init() +{ + electronic_loss_this_node = 0.; + electronic_loss = 0.; + f_dot_v_prior = 0.; + f_dot_v_current = 0.; + last_step = update->ntimestep; +}; + +// --------------------------------------------------------------------- + +void FixElecDrag::setup(int vflag) +{ + if (strcmp(update->integrate_style,"verlet") == 0) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + }; +}; + +// --------------------------------------------------------------------- + +void FixElecDrag::post_force(int vflag) +{ + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + + f_dot_v_current = 0.0; + for (int i = 0; i < nlocal; i++) { + double vv = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (vv > v_min_sq[type[i]]) { + double gamma_x; + double gamma_y; + double gamma_z; + double v_mag = sqrt(vv); + if (vv < v_max_sq[type[i]]) { + double frac = (vv - v_min_sq[type[i]])/(v_max_sq[type[i]] - v_min_sq[type[i]]); + gamma_x = frac*(drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]); + gamma_y = frac*(drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]); + gamma_z = frac*(drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]); + } else { + gamma_x = drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]; + gamma_y = drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]; + gamma_z = drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]; + }; + f[i][0] -= gamma_x*v[i][0]; + f[i][1] -= gamma_y*v[i][1]; + f[i][2] -= gamma_z*v[i][2]; + f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; + }; + }; + this_step = update->ntimestep; + electronic_loss_this_node += (this_step - last_step)*update->dt*0.5*(f_dot_v_prior + f_dot_v_current); + last_step = this_step; + f_dot_v_prior = f_dot_v_current; +}; + +// --------------------------------------------------------------------- + +void FixElecDrag::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +}; + +// --------------------------------------------------------------------- + +double FixElecDrag::compute_scalar() +{ + MPI_Allreduce(&electronic_loss_this_node,&electronic_loss,1,MPI_DOUBLE,MPI_SUM,world); + return electronic_loss; +}; + +// --------------------------------------------------------------------- diff --git a/src/USER-MISC/fix_elec_drag.h b/src/USER-MISC/fix_elec_drag.h new file mode 100644 index 0000000000..4a48c2b656 --- /dev/null +++ b/src/USER-MISC/fix_elec_drag.h @@ -0,0 +1,55 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Stephen M. Foiles (SNL) + James A. Stewart (SNL) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(elec/drag,FixElecDrag) + +#else + +#ifndef LMP_FIX_ELEC_DRAG_H +#define LMP_FIX_ELEC_DRAG_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixElecDrag : public Fix { + public: + FixElecDrag(class LAMMPS *, int, char **); + ~FixElecDrag(); + int setmask(); + void init(); + void setup(int); + void post_force(int); + void post_force_respa(int, int, int); + double compute_scalar(); + + private: + double *energy_coh_in,*v_min_sq,*v_max_sq,*drag_fac_in_1,*drag_fac_in_2,*drag_fac_1,*drag_fac_2; + double electronic_loss,electronic_loss_this_node; + double f_dot_v_prior,f_dot_v_current; + int last_step,this_step; + int nlevels_respa; +}; + +} + +#endif +#endif + From f5635208e331f5232b0006c18d0d8cd421f59195 Mon Sep 17 00:00:00 2001 From: jstewa Date: Wed, 23 Sep 2020 17:14:14 -0600 Subject: [PATCH 02/84] Modified the fix_elec_drag.* name to fix_electron_stopping_fit.* to align with and distinguish from existing fix_electron_stopping.* --- .../electron_stopping_fit/CuNb_ZL4.eam.alloy | 7008 +++++++++++++++++ .../USER/misc/electron_stopping_fit/README | 54 + .../misc/electron_stopping_fit/Si.tersoff.zbl | 18 + .../electron_stopping_fit/in.cascade_CuNb | 38 + .../electron_stopping_fit/in.cascade_SiSi | 36 + .../electron_stopping_fit/log.cascase_CuNb | 191 + .../electron_stopping_fit/log.cascase_SiSi | 189 + src/USER-MISC/README | 2 +- src/USER-MISC/fix_electron_stopping_fit.cpp | 202 + src/USER-MISC/fix_electron_stopping_fit.h | 54 + 10 files changed, 7791 insertions(+), 1 deletion(-) create mode 100644 examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy create mode 100644 examples/USER/misc/electron_stopping_fit/README create mode 100644 examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl create mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_CuNb create mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_SiSi create mode 100644 examples/USER/misc/electron_stopping_fit/log.cascase_CuNb create mode 100644 examples/USER/misc/electron_stopping_fit/log.cascase_SiSi create mode 100644 src/USER-MISC/fix_electron_stopping_fit.cpp create mode 100644 src/USER-MISC/fix_electron_stopping_fit.h diff --git a/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy b/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy new file mode 100644 index 0000000000..cef9855ec0 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy @@ -0,0 +1,7008 @@ +#1 CuNb Potential corrected to heat of mixing in BCC and dilute FCC +#2 created by Liang Zhang on June 6th 2011 +#3 Cu-(Mishin) and Nb-(Ackland) +2 Cu Nb +5000 0.004 5000 0.0012000000000000001 5.506786 +29 63.546 3.615000 FCC +-2.0090873e-7 -0.04222417997574 -0.08362811824463 -0.1242266527848 -0.16403441126959 +-0.20306581317302 -0.24133507203989 -0.27885619708827 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index 0000000000..74a47b2aa4 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/README @@ -0,0 +1,54 @@ +// --------------------------------------------------------------------- + + VERSION: JULY, 2018 + +// --------------------------------------------------------------------- + + This package contains the commands necessary to calculate and apply + electronic stopping effects via an inelastic energy-loss (IEL) force. + A detailed description of this method can be found in the following + papers: + + J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, + R. Dingreville (2018) Characterizing single isolated radiation-damage + events from molecular dynamics via virtual diffraction methods. + Journal of Applied Physics, 123(16), 165902. + + C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife + (2020) Multiscale simulations of electron and ion dynamics in + self-irradiated silicon. Physical Review B, 102(2), 024107. + +// --------------------------------------------------------------------- + + USAGE AND INPUT: + + fix_elec_drag: Calculates electronic stopping power and cumulative + energy lost to the electron gas via a quadratic + functional and applies a drag force to the classical + equations of motion for atoms moving above some + cutoff velocity. + + Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + + Input : - Lower energy cutoff (Upper cutoff is assumed + to be 2x this value for truncation) + - Linear coefficient + - Quadratic coefficient (Usually taken = 0) + +// --------------------------------------------------------------------- + + AUTHOR INFORMATION: + + The primary contributors to this package are: + Stephen M. Foiles (Sandia National Laboratories) + James A. Stewart (Sandia National Laboratories) + +// --------------------------------------------------------------------- + + ACKNOWLEDGEMENTS: + + Thanks for additional contributions and development goes to: + Remi Dingreville (Sandia National Laboratories) + Elton Y. Chen (Sandia National Laboratories) + +// --------------------------------------------------------------------- diff --git a/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl b/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl new file mode 100644 index 0000000000..431de90089 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl @@ -0,0 +1,18 @@ +# Tersoff pair style parameters for various elements and/or mixtures +# Multiple entries can be added to this file, LAMMPS reads the ones it needs +# +# The following entries are in LAMMPS "metal" units (all others are unitless): +# A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units +# +# These parameters are from the following papers and adapted to be used in the LAMMPS formalism: +# Tersoff (1988) New empirical approach for the structure and energy of covlent systems. Phys Rev B, 37, 6991 - 7000. +# Devanathan et al. (1998) Displacement threshold energies in beta-SiC. J Nucl Mater, 253, 47 - 52. +# +# Z_i and Z_j are the charges of the ith and jth nuclei from the coulomb potential +# ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function +# +# +# Format of a single entry (one or more lines): +# element 1, element 2, element 3, m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale + +Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 0.15 2.4799 1.8308e3 14 14 0.95 14 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb new file mode 100644 index 0000000000..b98e37a107 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb @@ -0,0 +1,38 @@ +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 3.597 + +region box block -15 15 -15 15 -15 15 +create_box 2 box +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb + +mass 1 63.546 +mass 2 92.90638 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi new file mode 100644 index 0000000000..ae74b4be0f --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi @@ -0,0 +1,36 @@ +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 + +region box block -15 15 -15 15 -15 15 +create_box 1 box +create_atoms 1 box + +pair_style tersoff/zbl +pair_coeff * * Si.tersoff.zbl Si + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 diff --git a/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb b/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb new file mode 100644 index 0000000000..b075da0074 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb @@ -0,0 +1,191 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 3.597 +Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000 + +region box block -15 15 -15 15 -15 15 +create_box 2 box +Created orthogonal box = (-53.955000 -53.955000 -53.955000) to (53.955000 53.955000 53.955000) + 2 by 2 by 4 MPI processor grid +create_atoms 1 box +Created 108000 atoms + create_atoms CPU = 0.002 seconds + +pair_style eam/alloy +pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb + +mass 1 63.546 +mass 2 92.90638 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.506786 + ghost atom cutoff = 7.506786 + binsize = 3.753393, bins = 29 29 29 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.20 | 10.47 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 18322 -382316.35 255774.5 0 + 20 2.6647604e-06 0.00022494231 18308.42 -382179.62 255584.93 52.356667 + 40 1.1679999e-06 0.00025990893 18297.517 -382035.55 255432.72 60.488565 + 60 7.7212205e-07 0.00027888914 18288.602 -381915.51 255308.27 64.900024 + 80 5.9617028e-07 0.0002924637 18281.252 -381816.05 255205.66 68.05358 + 100 5.0061743e-07 0.00030339238 18275.297 -381735.46 255122.53 70.591475 + 120 4.4398667e-07 0.00031281961 18270.646 -381672.72 255057.61 72.780023 + 140 4.0989229e-07 0.00032134586 18267.246 -381627.23 255010.13 74.758942 + 160 3.9088566e-07 0.00032934172 18265.061 -381598.59 254979.64 76.614452 + 180 3.8354475e-07 0.00033707186 18264.073 -381586.58 254965.84 78.408129 + 200 3.8666558e-07 0.00034475509 18264.267 -381591.08 254968.56 80.190876 + 220 4.007769e-07 0.00035260282 18265.643 -381612.1 254987.76 82.011874 + 240 4.2835811e-07 0.00036085456 18268.204 -381649.77 255023.51 83.926836 + 260 4.7508573e-07 0.00036982649 18271.964 -381704.34 255076 86.009307 + 280 5.5330823e-07 0.00038000239 18276.946 -381776.25 255145.55 88.371814 + 300 6.9321904e-07 0.0003922506 18283.186 -381866.22 255232.67 91.216358 + 320 9.9050009e-07 0.00040850901 18290.744 -381975.51 255338.18 94.993734 + 340 2.0231145e-06 0.00043538567 18299.707 -382106.87 255463.3 101.24112 + 360 4.4734023e-06 0.00055311495 18304.008 -382193.31 255523.34 128.62138 + 380 8.7874706e-06 0.00064748812 18302.306 -382191.51 255499.58 150.56708 + 400 1.7106596e-06 0.00081274722 18292.538 -382095.51 255363.22 188.99556 + 420 8.1490654e-07 0.00083625178 18280.012 -381926.12 255188.35 194.45667 + 440 5.3697762e-07 0.00084952246 18268.337 -381766.23 255025.38 197.53782 + 460 4.0152518e-07 0.00085884162 18257.329 -381614.72 254871.7 199.70011 + 480 3.2168885e-07 0.00086605243 18246.914 -381471 254726.31 201.37217 + 500 2.6930333e-07 0.00087195548 18237.05 -381334.66 254588.6 202.7402 + 520 2.3246067e-07 0.00087697172 18227.709 -381205.43 254458.21 203.90207 + 540 2.0526276e-07 0.00088134976 18218.874 -381083.1 254334.87 204.91559 + 560 1.8445601e-07 0.00088524862 18210.529 -380967.5 254218.37 205.81773 + 580 1.6810201e-07 0.00088877616 18202.662 -380858.5 254108.55 206.63358 + 600 1.5497555e-07 0.0008920089 18195.265 -380755.99 254005.29 207.38093 + 620 1.4426609e-07 0.00089500317 18188.331 -380659.88 253908.49 208.07286 + 640 1.3541502e-07 0.00089780169 18181.853 -380570.09 253818.06 208.71932 + 660 1.280267e-07 0.00090043764 18175.826 -380486.56 253733.91 209.328 + 680 1.2181366e-07 0.00090293739 18170.244 -380409.22 253656 209.90504 + 700 1.165613e-07 0.00090532232 18165.106 -380338.04 253584.27 210.45541 + 720 1.1210827e-07 0.00090761002 18160.406 -380272.96 253518.66 210.9832 + 740 1.0833074e-07 0.00090981526 18156.143 -380213.96 253459.15 211.49183 + 760 1.0513259e-07 0.0009119506 18152.314 -380161 253405.7 211.98422 + 780 1.024387e-07 0.00091402688 18148.917 -380114.05 253358.28 212.4629 + 800 1.0019011e-07 0.00091605359 18145.95 -380073.1 253316.86 212.93007 + 820 9.8340559e-08 0.00091803919 18143.412 -380038.13 253281.42 213.38769 + 840 9.6853951e-08 0.0009199913 18141.301 -380009.11 253251.96 213.83753 + 860 9.5702524e-08 0.0009219169 18139.617 -379986.04 253228.45 214.28121 + 880 9.4865542e-08 0.00092382249 18138.358 -379968.91 253210.87 214.72025 + 900 9.4328102e-08 0.00092571421 18137.525 -379957.71 253199.24 215.15607 + 920 9.4080772e-08 0.00092759795 18137.116 -379952.43 253193.53 215.59003 + 940 9.411979e-08 0.00092947946 18137.131 -379953.08 253193.74 216.02348 + 960 9.4445831e-08 0.00093136447 18137.571 -379959.65 253199.88 216.45774 + 980 9.5064438e-08 0.00093325877 18138.435 -379972.15 253211.94 216.89415 + 1000 9.5986287e-08 0.0009351683 18139.723 -379990.58 253229.93 217.33411 + 1020 9.7227647e-08 0.00093709927 18141.437 -380014.95 253253.85 217.77904 + 1040 9.8811125e-08 0.00093905828 18143.576 -380045.26 253283.72 218.23048 + 1060 1.0076676e-07 0.00094105243 18146.142 -380081.54 253319.54 218.69009 + 1080 1.0313314e-07 0.00094308952 18149.136 -380123.8 253361.32 219.15967 + 1100 1.0595985e-07 0.00094517823 18152.558 -380172.05 253409.09 219.64123 + 1120 1.0930985e-07 0.00094732832 18156.41 -380226.32 253462.87 220.13705 + 1140 1.132636e-07 0.000949551 18160.694 -380286.64 253522.68 220.64974 + 1160 1.1792417e-07 0.00095185927 18165.412 -380353.04 253588.54 221.1823 + 1180 1.2342496e-07 0.00095426848 18170.567 -380425.55 253660.5 221.73831 + 1200 1.2994083e-07 0.00095679702 18176.161 -380504.23 253738.59 222.32204 + 1220 1.3770383e-07 0.00095946728 18182.197 -380589.11 253822.86 222.93869 + 1240 1.4702749e-07 0.00096230702 18188.679 -380680.26 253913.35 223.59472 + 1260 1.5834556e-07 0.00096535133 18195.613 -380777.75 254010.14 224.29828 + 1280 1.7227762e-07 0.00096864561 18203.002 -380881.67 254113.29 225.05993 + 1300 1.897315e-07 0.00097225015 18210.853 -380992.1 254222.89 225.89367 + 1320 2.1209523e-07 0.00097624755 18219.173 -381109.18 254339.04 226.81871 + 1340 2.4160263e-07 0.00098075538 18227.971 -381233.03 254461.86 227.86238 + 1360 2.8207358e-07 0.00098594918 18237.256 -381363.86 254591.48 229.0655 + 1380 3.4063727e-07 0.00099210804 18247.042 -381501.9 254728.09 230.49294 + 1400 4.322825e-07 0.00099971618 18257.343 -381647.47 254871.9 232.25731 + 1420 5.9482769e-07 0.0010097306 18268.179 -381801.05 255023.16 234.58112 + 1440 9.6055241e-07 0.0010245153 18279.561 -381963.38 255182.06 238.01409 + 1460 2.6487585e-06 0.0010540252 18291.412 -382135.65 255347.49 244.87092 + 1480 1.6540131e-06 0.0011473577 18286.353 -382087.11 255276.87 266.56651 + 1500 7.7231163e-07 0.0011698578 18273.103 -381907.39 255091.9 271.79306 + 1520 5.0196808e-07 0.0011823587 18260.401 -381732.97 254914.58 274.69466 + 1540 3.7028814e-07 0.0011910172 18248.126 -381563.62 254743.22 276.70297 + 1560 2.9266906e-07 0.0011976261 18236.229 -381399.08 254577.14 278.23481 + 1580 2.4170771e-07 0.0012029632 18224.682 -381239.13 254415.96 279.47106 + 1600 2.0581226e-07 0.0012074372 18213.468 -381083.61 254259.4 280.50668 + 1620 1.7924561e-07 0.0012112887 18202.573 -380932.4 254107.31 281.39766 + 1640 1.5884307e-07 0.0012146714 18191.986 -380785.4 253959.52 282.1797 + 1660 1.4272115e-07 0.0012176891 18181.701 -380642.51 253815.94 282.87696 + 1680 1.2968815e-07 0.0012204153 18171.711 -380503.67 253676.47 283.5065 + 1700 1.1895537e-07 0.0012229038 18162.009 -380368.82 253541.04 284.08082 + 1720 1.0998022e-07 0.0012251951 18152.594 -380237.91 253409.6 284.60934 + 1740 1.0237742e-07 0.0012273205 18143.459 -380110.88 253282.08 285.09933 + 1760 9.5866108e-08 0.0012293045 18134.603 -379987.7 253158.44 285.55651 + 1780 9.0236829e-08 0.0012311671 18126.022 -379868.34 253038.65 285.98547 + 1800 8.5330251e-08 0.0012329241 18117.714 -379752.77 252922.68 286.38994 + 1820 8.1023028e-08 0.0012345889 18109.677 -379640.95 252810.48 286.77299 + 1840 7.7218826e-08 0.0012361724 18101.908 -379532.87 252702.03 287.13719 + 1860 7.384063e-08 0.0012376841 18094.407 -379428.5 252597.32 287.48469 + 1880 7.0826602e-08 0.0012391317 18087.172 -379327.83 252496.32 287.81735 + 1900 6.8126364e-08 0.0012405221 18080.201 -379230.84 252399 288.13672 + 1920 6.5698544e-08 0.0012418611 18073.494 -379137.51 252305.37 288.44417 + 1940 6.3508807e-08 0.0012431539 18067.049 -379047.83 252215.39 288.7409 + 1960 6.1528608e-08 0.0012444049 18060.865 -378961.79 252129.06 289.02794 + 1980 5.9733936e-08 0.0012456182 18054.941 -378879.37 252046.37 289.3062 + 2000 5.8104457e-08 0.0012467971 18049.277 -378800.57 251967.3 289.57652 +Loop time of 32.2671 on 16 procs for 2000 steps with 108000 atoms + +Performance: 0.000 ns/day, 77129.149 hours/ns, 61.983 timesteps/s +98.2% CPU use with 16 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.828 | 28.038 | 28.257 | 2.5 | 86.89 +Neigh | 0.11693 | 0.119 | 0.1208 | 0.4 | 0.37 +Comm | 1.1116 | 1.3315 | 1.5544 | 11.5 | 4.13 +Output | 1.1689 | 1.1693 | 1.1739 | 0.1 | 3.62 +Modify | 1.3304 | 1.3421 | 1.3515 | 0.6 | 4.16 +Other | | 0.2677 | | | 0.83 + +Nlocal: 6750.00 ave 6782 max 6721 min +Histogram: 2 2 0 3 2 2 1 1 1 2 +Nghost: 11502.0 ave 11531 max 11470 min +Histogram: 2 1 1 1 2 2 3 0 2 2 +Neighs: 472501.0 ave 475010 max 470641 min +Histogram: 2 1 3 2 2 2 1 1 1 1 + +Total # of neighbors = 7560018 +Ave neighs/atom = 70.000167 +Neighbor list builds = 8 +Dangerous builds = 1 +Total wall time: 0:00:32 diff --git a/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi b/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi new file mode 100644 index 0000000000..b7a7fd0dae --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi @@ -0,0 +1,189 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix elec/drag +# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -15 15 -15 15 -15 15 +create_box 1 box +Created orthogonal box = (-81.465000 -81.465000 -81.465000) to (81.465000 81.465000 81.465000) + 2 by 2 by 4 MPI processor grid +create_atoms 1 box +Created 216000 atoms + create_atoms CPU = 0.004 seconds + +pair_style tersoff/zbl +pair_coeff * * Si.tersoff.zbl Si + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 + +thermo 20 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz +dump_modify 0 first yes + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 66 66 66 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 6509.9241 -999992.11 181757.49 0 + 20 5.8535376e-06 0.00018285984 6504.2109 -999911.08 181597.97 78.573248 + 40 7.3437077e-06 0.00032558782 6501.6468 -999900.7 181526.38 139.85652 + 60 5.7782387e-06 0.00048338337 6499.9817 -999922.1 181479.89 207.59157 + 80 1.7803041e-05 0.00062201376 6498.3851 -999937.11 181435.31 267.07596 + 100 5.7695724e-06 0.0008764226 6491.6929 -999859.81 181248.47 376.21265 + 120 1.4719757e-06 0.00092268759 6488.491 -999790.21 181159.07 396.03972 + 140 2.040106e-06 0.0009541283 6488.9044 -999815.23 181170.61 409.51037 + 160 1.1709752e-05 0.0011249721 6489.6218 -999908.14 181190.64 482.73616 + 180 1.4052166e-06 0.0012237574 6482.8292 -999761.21 181000.99 525.05834 + 200 7.0645649e-07 0.0012432698 6478.465 -999647.7 180879.15 533.40945 + 220 5.3086492e-07 0.0012554161 6475.6927 -999575.49 180801.74 538.60481 + 240 4.7640655e-07 0.0012653882 6474.3494 -999542.24 180764.24 542.86876 + 260 4.8787977e-07 0.0012749228 6474.3825 -999547.24 180765.16 546.9453 + 280 5.7550217e-07 0.0012853466 6475.7725 -999590.51 180803.97 551.40265 + 300 8.4917452e-07 0.0012989169 6478.5144 -999672.88 180880.52 557.20767 + 320 3.2530619e-06 0.0013265212 6482.5081 -999796.2 180992.03 569.02383 + 340 9.1659616e-06 0.0014955314 6481.8343 -999849.09 180973.22 641.40448 + 360 1.3432453e-05 0.0017808405 6476.4943 -999822.19 180824.12 763.54528 + 380 8.0104844e-06 0.0020958913 6469.4698 -999760.52 180628 898.31998 + 400 3.3669621e-06 0.0022009729 6464.0253 -999653.36 180475.99 943.23198 + 420 1.4887493e-05 0.0024115306 6462.9467 -999712.65 180445.87 1033.2068 + 440 7.6182614e-06 0.0025715115 6457.6166 -999632.22 180297.06 1101.5392 + 460 2.4972112e-05 0.0029551455 6450.3406 -999593.38 180093.91 1265.318 + 480 2.3561752e-05 0.0032880532 6442.0409 -999503.89 179862.18 1407.3073 + 500 1.4420455e-05 0.0035074129 6433.361 -999354.82 179619.84 1500.7814 + 520 1.1816914e-05 0.0038239154 6427.2604 -999318.69 179449.51 1635.5741 + 540 1.3748768e-05 0.0042004194 6417.4523 -999205.3 179175.67 1795.789 + 560 7.52018e-06 0.0043887882 6409.6827 -999068.82 178958.74 1875.8751 + 580 1.257523e-05 0.004616805 6405.6624 -999053.63 178846.49 1972.7564 + 600 1.9968416e-06 0.00472482 6398.5405 -998900.91 178647.65 2018.6254 + 620 1.5482324e-06 0.0047571463 6396.6815 -998862.7 178595.74 2032.3426 + 640 1.011291e-05 0.0048098552 6397.7948 -998915.97 178626.83 2054.7096 + 660 9.8205405e-06 0.0051044128 6390.8702 -998847.14 178433.49 2179.7236 + 680 7.6429983e-06 0.0053365884 6383.8042 -998748.69 178236.21 2278.1889 + 700 6.3388347e-06 0.0054927256 6378.4359 -998665.06 178086.33 2344.3656 + 720 2.3522106e-06 0.0056227115 6372.253 -998548.02 177913.7 2399.4307 + 740 6.4757544e-07 0.0056460538 6365.5083 -998369.63 177725.39 2409.3096 + 760 3.8324351e-07 0.005656035 6359.7035 -998211.79 177563.32 2413.5291 + 780 2.7394838e-07 0.005662533 6354.5359 -998070.25 177419.04 2416.2735 + 800 2.1564956e-07 0.0056674054 6349.9385 -997943.95 177290.68 2418.3296 + 820 1.8023193e-07 0.0056713554 6345.8823 -997832.36 177177.43 2419.9952 + 840 1.5702192e-07 0.0056747244 6342.3522 -997735.22 177078.87 2421.4148 + 860 1.4112901e-07 0.0056777042 6339.3392 -997652.35 176994.74 2422.6698 + 880 1.3002216e-07 0.0056804148 6336.838 -997583.66 176924.91 2423.8107 + 900 1.2228805e-07 0.0056829369 6334.8452 -997529.08 176869.27 2424.872 + 920 1.1709975e-07 0.0056853297 6333.3582 -997488.57 176827.75 2425.8784 + 940 1.1397036e-07 0.0056876388 6332.3755 -997462.1 176800.32 2426.8495 + 960 1.1263139e-07 0.0056899026 6331.8956 -997449.65 176786.92 2427.8014 + 980 1.1297372e-07 0.0056921557 6331.9175 -997451.21 176787.53 2428.7487 + 1000 1.1502522e-07 0.0056944318 6332.44 -997466.76 176802.12 2429.7058 + 1020 1.1895651e-07 0.0056967663 6333.4621 -997496.27 176830.65 2430.6875 + 1040 1.2511681e-07 0.0056991998 6334.9825 -997539.75 176873.11 2431.711 + 1060 1.3411487e-07 0.0057017822 6337.0003 -997597.17 176929.44 2432.7975 + 1080 1.4698231e-07 0.0057045791 6339.514 -997668.53 176999.62 2433.9747 + 1100 1.6551147e-07 0.0057076833 6342.5222 -997753.83 177083.61 2435.2818 + 1120 1.9300845e-07 0.0057112358 6346.0234 -997853.08 177181.37 2436.7785 + 1140 2.3618478e-07 0.0057154712 6350.015 -997966.31 177292.81 2438.564 + 1160 3.108468e-07 0.0057208289 6354.4922 -998093.58 177417.82 2440.8243 + 1180 4.6429306e-07 0.0057282929 6359.4421 -998234.93 177556.02 2443.9758 + 1200 9.2816707e-07 0.0057409335 6364.8148 -998390.27 177706.03 2449.3178 + 1220 2.0979021e-05 0.0058204095 6369.2961 -998548.29 177831.14 2482.9438 + 1240 3.2882081e-06 0.0060039745 6361.0026 -998394.02 177599.59 2560.609 + 1260 3.6924049e-06 0.0060569852 6359.1486 -998364.67 177547.82 2583.0193 + 1280 9.1658886e-06 0.0063262182 6353.595 -998323.02 177392.77 2696.8502 + 1300 6.8768211e-06 0.0064666219 6347.4618 -998210.93 177221.53 2756.1664 + 1320 6.9121863e-06 0.0066088699 6342.5533 -998134.15 177084.48 2816.2408 + 1340 7.0074085e-06 0.0067699237 6337.3331 -998056.53 176938.73 2884.2214 + 1360 1.6151257e-06 0.0068943644 6330.8472 -997929.72 176757.65 2936.7264 + 1380 5.1421721e-07 0.0069122062 6323.1882 -997723.46 176543.81 2944.2462 + 1400 2.9444595e-07 0.0069200351 6315.8333 -997521.42 176338.46 2947.5417 + 1420 2.0082068e-07 0.0069249277 6308.579 -997320.95 176135.92 2949.5985 + 1440 1.4987791e-07 0.0069284157 6301.3823 -997121.48 175934.99 2951.0631 + 1460 1.1822986e-07 0.0069310902 6294.2263 -996922.81 175735.19 2952.1847 + 1480 9.683654e-08 0.0069332389 6287.1024 -996724.81 175536.29 2953.0847 + 1500 8.1500357e-08 0.0069350221 6280.0061 -996527.43 175338.16 2953.8306 + 1520 7.0019944e-08 0.0069365379 6272.9345 -996330.63 175140.72 2954.464 + 1540 6.1135299e-08 0.0069378503 6265.8856 -996134.37 174943.92 2955.0117 + 1560 5.4075905e-08 0.0069390034 6258.8583 -995938.65 174747.71 2955.4923 + 1580 4.8345462e-08 0.0069400286 6251.8517 -995743.45 174552.09 2955.9191 + 1600 4.3610621e-08 0.0069409491 6244.8652 -995548.77 174357.03 2956.3019 + 1620 3.9639615e-08 0.0069417824 6237.8984 -995354.6 174162.51 2956.648 + 1640 3.6266563e-08 0.0069425423 6230.951 -995160.95 173968.54 2956.9632 + 1660 3.3369776e-08 0.0069432394 6224.0227 -994967.8 173775.1 2957.2521 + 1680 3.0858062e-08 0.0069438824 6217.1135 -994775.16 173582.2 2957.5182 + 1700 2.8661809e-08 0.0069444782 6210.2233 -994583.03 173389.82 2957.7644 + 1720 2.6727002e-08 0.0069450326 6203.3521 -994391.41 173197.98 2957.9934 + 1740 2.5011123e-08 0.0069455505 6196.4998 -994200.31 173006.66 2958.2069 + 1760 2.3480268e-08 0.0069460359 6189.6665 -994009.73 172815.87 2958.4068 + 1780 2.2107089e-08 0.0069464923 6182.8523 -993819.66 172625.62 2958.5946 + 1800 2.0869294e-08 0.0069469224 6176.0571 -993630.11 172435.9 2958.7713 + 1820 1.9748543e-08 0.006947329 6169.2811 -993441.1 172246.71 2958.9382 + 1840 1.8729611e-08 0.0069477141 6162.5244 -993252.61 172058.06 2959.0961 + 1860 1.7799764e-08 0.0069480797 6155.787 -993064.65 171869.96 2959.2458 + 1880 1.6948273e-08 0.0069484275 6149.0691 -992877.23 171682.39 2959.388 + 1900 1.6166034e-08 0.006948759 6142.3708 -992690.34 171495.37 2959.5234 + 1920 1.5445281e-08 0.0069490753 6135.6922 -992504.01 171308.91 2959.6525 + 1940 1.4779344e-08 0.0069493778 6129.0335 -992318.22 171123 2959.7757 + 1960 1.4162469e-08 0.0069496675 6122.3947 -992132.98 170937.64 2959.8936 + 1980 1.3589666e-08 0.0069499452 6115.776 -991948.3 170752.85 2960.0066 + 2000 1.3056587e-08 0.0069502119 6109.1776 -991764.18 170568.62 2960.1149 +Loop time of 102.285 on 16 procs for 2000 steps with 216000 atoms + +Performance: 0.000 ns/day, 1088049.652 hours/ns, 19.553 timesteps/s +99.5% CPU use with 16 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 86.624 | 87.611 | 88.388 | 6.4 | 85.65 +Neigh | 0.88619 | 0.90996 | 0.92467 | 1.3 | 0.89 +Comm | 7.3456 | 8.144 | 9.1588 | 21.2 | 7.96 +Output | 2.2851 | 2.2855 | 2.2903 | 0.1 | 2.23 +Modify | 3.0244 | 3.0283 | 3.0332 | 0.1 | 2.96 +Other | | 0.3064 | | | 0.30 + +Nlocal: 13500.0 ave 13528 max 13447 min +Histogram: 1 0 0 2 1 2 2 2 3 3 +Nghost: 7282.56 ave 7336 max 7254 min +Histogram: 3 3 2 2 2 1 2 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 16 0 0 0 0 0 0 0 0 0 +FullNghs: 378000.0 ave 378780 max 376516 min +Histogram: 1 0 0 2 1 2 2 2 3 3 + +Total # of neighbors = 6048000 +Ave neighs/atom = 28.000000 +Neighbor list builds = 56 +Dangerous builds = 24 +Total wall time: 0:01:42 diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 0c989f8c3c..7b4662a153 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -51,7 +51,7 @@ dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18 fix accelerate/cos, Zheng Gong (ENS de Lyon), z.gong@outlook.com, 24 Apr 20 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 elec/drag, James Stewart (SNL), jstewa .at. sandia.gov, 23 Sep 2020 +fix electron/stopping/fit, James Stewart (SNL), jstewa .at. sandia.gov, 23 Sep 2020 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 diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp new file mode 100644 index 0000000000..3eade433d5 --- /dev/null +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -0,0 +1,202 @@ +/* --------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------ */ + +/* --------------------------------------------------------------------- + Contributing authors: Stephen M. Foiles (SNL) + James A. Stewart (SNL) + ------------------------------------------------------------------ */ + +#include "fix_electron_stopping_fit.h" + +#include "mpi.h" +#include "math.h" +#include "string.h" +#include "stdlib.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "comm.h" +#include "error.h" +#include "citeme.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +// --------------------------------------------------------------------- + +static const char cite_fix_electron_stopping_fit_c[] = + "fix_elec_drag command:\n\n" + "@Article{Stewart2018,\n" + " author = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n" + " title = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n" + " journal = { Journal of Applied Physics },\n" + " year = { 2018 },\n" + " volume = { 123 },\n" + " number = { 16 },\n" + " pages = { 165902 }\n" + "}\n\n" + "@Article{Lee2020,\n" + " author = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n" + " title = { Multiscale simulations of electron and ion dynamics in self-irradiated silicon },\n" + " journal = { Physical Review B },\n" + " year = { 2020 },\n" + " volume = { 102 },\n" + " number = { 2 },\n" + " pages = { 024107 }\n" + "}\n\n"; + +// --------------------------------------------------------------------- + +FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp,narg,arg) +{ + if (narg < 3 + 3*atom->ntypes) { + error->all(FLERR,"Incorrect number of fix electron/stopping/fit arguments"); + } + + scalar_flag = 1; + global_freq = 1; + + energy_coh_in = new double[atom->ntypes+1]; + drag_fac_in_1 = new double[atom->ntypes+1]; + drag_fac_in_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + energy_coh_in[i] = atof(arg[3*i]); + drag_fac_in_1[i] = atof(arg[3*i+1]); + drag_fac_in_2[i] = atof(arg[3*i+2]); + }; + + v_min_sq = new double[atom->ntypes+1]; + v_max_sq = new double[atom->ntypes+1]; + drag_fac_1 = new double[atom->ntypes+1]; + drag_fac_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + double mvv; + mvv = 2.0*energy_coh_in[i]/force->mvv2e; + + v_min_sq[i] = 1.0*mvv/atom->mass[i]; + v_max_sq[i] = 2.0*mvv/atom->mass[i]; + + drag_fac_1[i] = drag_fac_in_1[i]; + drag_fac_2[i] = drag_fac_in_2[i]; + }; +}; + +// --------------------------------------------------------------------- + +FixElectronStoppingFit::~FixElectronStoppingFit() +{ + delete [] drag_fac_in_1; + delete [] drag_fac_in_2; + delete [] drag_fac_1; + delete [] drag_fac_2; + delete [] v_min_sq; + delete [] v_max_sq; +}; + +// --------------------------------------------------------------------- + +int FixElectronStoppingFit::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + return mask; +}; + +// --------------------------------------------------------------------- + +void FixElectronStoppingFit::init() +{ + electronic_loss_this_node = 0.; + electronic_loss = 0.; + f_dot_v_prior = 0.; + f_dot_v_current = 0.; + last_step = update->ntimestep; +}; + +// --------------------------------------------------------------------- + +void FixElectronStoppingFit::setup(int vflag) +{ + if (strcmp(update->integrate_style,"verlet") == 0) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + }; +}; + +// --------------------------------------------------------------------- + +void FixElectronStoppingFit::post_force(int vflag) +{ + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + + f_dot_v_current = 0.0; + for (int i = 0; i < nlocal; i++) { + double vv = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (vv > v_min_sq[type[i]]) { + double gamma_x; + double gamma_y; + double gamma_z; + double v_mag = sqrt(vv); + if (vv < v_max_sq[type[i]]) { + double frac = (vv - v_min_sq[type[i]])/(v_max_sq[type[i]] - v_min_sq[type[i]]); + gamma_x = frac*(drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]); + gamma_y = frac*(drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]); + gamma_z = frac*(drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]); + } else { + gamma_x = drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]; + gamma_y = drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]; + gamma_z = drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]; + }; + f[i][0] -= gamma_x*v[i][0]; + f[i][1] -= gamma_y*v[i][1]; + f[i][2] -= gamma_z*v[i][2]; + f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; + }; + }; + this_step = update->ntimestep; + electronic_loss_this_node += (this_step - last_step)*update->dt*0.5*(f_dot_v_prior + f_dot_v_current); + last_step = this_step; + f_dot_v_prior = f_dot_v_current; +}; + +// --------------------------------------------------------------------- + +void FixElectronStoppingFit::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +}; + +// --------------------------------------------------------------------- + +double FixElectronStoppingFit::compute_scalar() +{ + MPI_Allreduce(&electronic_loss_this_node,&electronic_loss,1,MPI_DOUBLE,MPI_SUM,world); + return electronic_loss; +}; + +// --------------------------------------------------------------------- diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h new file mode 100644 index 0000000000..3237e93f99 --- /dev/null +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -0,0 +1,54 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Stephen M. Foiles (SNL) + James A. Stewart (SNL) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(electron/stopping/fit,FixElectronStoppingFit) + +#else + +#ifndef LMP_FIX_ELECTRON_STOPPING_FIT_H +#define LMP_FIX_ELECTRON_STOPPING_FIT_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixElectronStoppingFit : public Fix { + public: + FixElectronStoppingFit(class LAMMPS *, int, char **); + ~FixElectronStoppingFit(); + int setmask(); + void init(); + void setup(int); + void post_force(int); + void post_force_respa(int, int, int); + double compute_scalar(); + + private: + double *energy_coh_in,*v_min_sq,*v_max_sq,*drag_fac_in_1,*drag_fac_in_2,*drag_fac_1,*drag_fac_2; + double electronic_loss,electronic_loss_this_node; + double f_dot_v_prior,f_dot_v_current; + int last_step,this_step; + int nlevels_respa; +}; + +} + +#endif +#endif From 0b7e5601e0d436d5d57448338d3d6213a9cbc842 Mon Sep 17 00:00:00 2001 From: jstewa-snl <52508277+jstewa-snl@users.noreply.github.com> Date: Thu, 24 Sep 2020 15:27:56 -0600 Subject: [PATCH 03/84] Delete fix_elec_drag.cpp --- src/USER-MISC/fix_elec_drag.cpp | 201 -------------------------------- 1 file changed, 201 deletions(-) delete mode 100644 src/USER-MISC/fix_elec_drag.cpp diff --git a/src/USER-MISC/fix_elec_drag.cpp b/src/USER-MISC/fix_elec_drag.cpp deleted file mode 100644 index 186b563581..0000000000 --- a/src/USER-MISC/fix_elec_drag.cpp +++ /dev/null @@ -1,201 +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. - ------------------------------------------------------------------ */ - -/* --------------------------------------------------------------------- - Contributing authors: Stephen M. Foiles (SNL) - James A. Stewart (SNL) - ------------------------------------------------------------------ */ - -#include "mpi.h" -#include "math.h" -#include "string.h" -#include "stdlib.h" -#include "fix_elec_drag.h" -#include "atom.h" -#include "force.h" -#include "update.h" -#include "modify.h" -#include "compute.h" -#include "domain.h" -#include "region.h" -#include "respa.h" -#include "comm.h" -#include "error.h" -#include "citeme.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -// --------------------------------------------------------------------- - -static const char cite_fix_elec_drag_c[] = - "fix_elec_drag command:\n\n" - "@Article{Stewart2018,\n" - " author = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n" - " title = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n" - " journal = { Journal of Applied Physics },\n" - " year = { 2018 },\n" - " volume = { 123 },\n" - " number = { 16 },\n" - " pages = { 165902 }\n" - "}\n\n" - "@Article{Lee2020,\n" - " author = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n" - " title = { Multiscale simulations of electron and ion dynamics in self-irradiated silicon },\n" - " journal = { Physical Review B },\n" - " year = { 2020 },\n" - " volume = { 102 },\n" - " number = { 2 },\n" - " pages = { 024107 }\n" - "}\n\n"; - -// --------------------------------------------------------------------- - -FixElecDrag::FixElecDrag(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp,narg,arg) -{ - if (narg < 3 + 3*atom->ntypes) { - error->all(FLERR,"Incorrect number of fix elec/drag arguments"); - } - - scalar_flag = 1; - global_freq = 1; - - energy_coh_in = new double[atom->ntypes+1]; - drag_fac_in_1 = new double[atom->ntypes+1]; - drag_fac_in_2 = new double[atom->ntypes+1]; - - for (int i = 1; i <= atom->ntypes; i++) { - energy_coh_in[i] = atof(arg[3*i]); - drag_fac_in_1[i] = atof(arg[3*i+1]); - drag_fac_in_2[i] = atof(arg[3*i+2]); - }; - - v_min_sq = new double[atom->ntypes+1]; - v_max_sq = new double[atom->ntypes+1]; - drag_fac_1 = new double[atom->ntypes+1]; - drag_fac_2 = new double[atom->ntypes+1]; - - for (int i = 1; i <= atom->ntypes; i++) { - double mvv; - mvv = 2.0*energy_coh_in[i]/force->mvv2e; - - v_min_sq[i] = 1.0*mvv/atom->mass[i]; - v_max_sq[i] = 2.0*mvv/atom->mass[i]; - - drag_fac_1[i] = drag_fac_in_1[i]; - drag_fac_2[i] = drag_fac_in_2[i]; - }; -}; - -// --------------------------------------------------------------------- - -FixElecDrag::~FixElecDrag() -{ - delete [] drag_fac_in_1; - delete [] drag_fac_in_2; - delete [] drag_fac_1; - delete [] drag_fac_2; - delete [] v_min_sq; - delete [] v_max_sq; -}; - -// --------------------------------------------------------------------- - -int FixElecDrag::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - mask |= POST_FORCE_RESPA; - return mask; -}; - -// --------------------------------------------------------------------- - -void FixElecDrag::init() -{ - electronic_loss_this_node = 0.; - electronic_loss = 0.; - f_dot_v_prior = 0.; - f_dot_v_current = 0.; - last_step = update->ntimestep; -}; - -// --------------------------------------------------------------------- - -void FixElecDrag::setup(int vflag) -{ - if (strcmp(update->integrate_style,"verlet") == 0) - post_force(vflag); - else { - ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); - post_force_respa(vflag,nlevels_respa-1,0); - ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); - }; -}; - -// --------------------------------------------------------------------- - -void FixElecDrag::post_force(int vflag) -{ - double **v = atom->v; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - - f_dot_v_current = 0.0; - for (int i = 0; i < nlocal; i++) { - double vv = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; - if (vv > v_min_sq[type[i]]) { - double gamma_x; - double gamma_y; - double gamma_z; - double v_mag = sqrt(vv); - if (vv < v_max_sq[type[i]]) { - double frac = (vv - v_min_sq[type[i]])/(v_max_sq[type[i]] - v_min_sq[type[i]]); - gamma_x = frac*(drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]); - gamma_y = frac*(drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]); - gamma_z = frac*(drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]); - } else { - gamma_x = drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]; - gamma_y = drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]; - gamma_z = drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]; - }; - f[i][0] -= gamma_x*v[i][0]; - f[i][1] -= gamma_y*v[i][1]; - f[i][2] -= gamma_z*v[i][2]; - f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; - }; - }; - this_step = update->ntimestep; - electronic_loss_this_node += (this_step - last_step)*update->dt*0.5*(f_dot_v_prior + f_dot_v_current); - last_step = this_step; - f_dot_v_prior = f_dot_v_current; -}; - -// --------------------------------------------------------------------- - -void FixElecDrag::post_force_respa(int vflag, int ilevel, int iloop) -{ - if (ilevel == nlevels_respa-1) post_force(vflag); -}; - -// --------------------------------------------------------------------- - -double FixElecDrag::compute_scalar() -{ - MPI_Allreduce(&electronic_loss_this_node,&electronic_loss,1,MPI_DOUBLE,MPI_SUM,world); - return electronic_loss; -}; - -// --------------------------------------------------------------------- From 7d0650a09ca0c1db1035a9ad94e5be0b6fe2faf5 Mon Sep 17 00:00:00 2001 From: jstewa-snl <52508277+jstewa-snl@users.noreply.github.com> Date: Thu, 24 Sep 2020 15:28:14 -0600 Subject: [PATCH 04/84] Delete fix_elec_drag.h --- src/USER-MISC/fix_elec_drag.h | 55 ----------------------------------- 1 file changed, 55 deletions(-) delete mode 100644 src/USER-MISC/fix_elec_drag.h diff --git a/src/USER-MISC/fix_elec_drag.h b/src/USER-MISC/fix_elec_drag.h deleted file mode 100644 index 4a48c2b656..0000000000 --- a/src/USER-MISC/fix_elec_drag.h +++ /dev/null @@ -1,55 +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. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Stephen M. Foiles (SNL) - James A. Stewart (SNL) -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(elec/drag,FixElecDrag) - -#else - -#ifndef LMP_FIX_ELEC_DRAG_H -#define LMP_FIX_ELEC_DRAG_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixElecDrag : public Fix { - public: - FixElecDrag(class LAMMPS *, int, char **); - ~FixElecDrag(); - int setmask(); - void init(); - void setup(int); - void post_force(int); - void post_force_respa(int, int, int); - double compute_scalar(); - - private: - double *energy_coh_in,*v_min_sq,*v_max_sq,*drag_fac_in_1,*drag_fac_in_2,*drag_fac_1,*drag_fac_2; - double electronic_loss,electronic_loss_this_node; - double f_dot_v_prior,f_dot_v_current; - int last_step,this_step; - int nlevels_respa; -}; - -} - -#endif -#endif - From 6675371d6b362e7b832278b35bf6c722ce11e5a4 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 15:40:56 -0600 Subject: [PATCH 05/84] Removed elec_drag folder --- .../USER/misc/elec_drag/CuNb_ZL4.eam.alloy | 7008 ----------------- examples/USER/misc/elec_drag/README | 54 - examples/USER/misc/elec_drag/Si.tersoff.zbl | 18 - examples/USER/misc/elec_drag/in.cascade_CuNb | 38 - examples/USER/misc/elec_drag/in.cascade_SiSi | 36 - examples/USER/misc/elec_drag/log.cascase_CuNb | 191 - examples/USER/misc/elec_drag/log.cascase_SiSi | 189 - 7 files changed, 7534 deletions(-) delete mode 100644 examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy delete mode 100644 examples/USER/misc/elec_drag/README delete mode 100644 examples/USER/misc/elec_drag/Si.tersoff.zbl delete mode 100644 examples/USER/misc/elec_drag/in.cascade_CuNb delete mode 100644 examples/USER/misc/elec_drag/in.cascade_SiSi delete mode 100644 examples/USER/misc/elec_drag/log.cascase_CuNb delete mode 100644 examples/USER/misc/elec_drag/log.cascase_SiSi diff --git a/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy b/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy deleted file mode 100644 index cef9855ec0..0000000000 --- a/examples/USER/misc/elec_drag/CuNb_ZL4.eam.alloy +++ /dev/null @@ -1,7008 +0,0 @@ -#1 CuNb Potential corrected to heat of mixing in BCC and dilute FCC -#2 created by Liang Zhang on June 6th 2011 -#3 Cu-(Mishin) and Nb-(Ackland) -2 Cu Nb -5000 0.004 5000 0.0012000000000000001 5.506786 -29 63.546 3.615000 FCC --2.0090873e-7 -0.04222417997574 -0.08362811824463 -0.1242266527848 -0.16403441126959 --0.20306581317302 -0.24133507203989 -0.27885619708827 -0.3156429948529 -0.35170907169327 --0.38706783576981 -0.42173249800308 -0.45571607472598 -0.489031389963 -0.52169107611816 --0.55370757659817 -0.58509314799361 -0.61585986099171 -0.64601960277539 -0.67558407930086 --0.70456481584097 -0.7329731598543 -0.76082028306423 -0.78811718173158 -0.81487467998807 --0.84110343102932 -0.86681391849937 -0.89201645881106 -0.91672120302844 -0.94093813788077 --0.96467708776353 -0.98794771730587 -1.01075953143888 -1.03312187941516 -1.05504395285907 --1.07653479276021 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-0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 - diff --git a/examples/USER/misc/elec_drag/README b/examples/USER/misc/elec_drag/README deleted file mode 100644 index 583a08391f..0000000000 --- a/examples/USER/misc/elec_drag/README +++ /dev/null @@ -1,54 +0,0 @@ -// --------------------------------------------------------------------- - - VERSION: JULY, 2018 - -// --------------------------------------------------------------------- - - This package contains the commands necessary to calculate and apply - electronic stopping effects via an inelastic energy-loss (IEL) force. - A detailed description of this method can be found in the following - papers: - - J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, - R. Dingreville (2018) Characterizing single isolated radiation-damage - events from molecular dynamics via virtual diffraction methods. - Journal of Applied Physics, 123(16), 165902. - - C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife - (2020) Multiscale simulations of electron and ion dynamics in - self-irradiated silicon. Physical Review B, 102(2), 024107. - -// --------------------------------------------------------------------- - - USAGE AND INPUT: - - fix_elec_drag: Calculates electronic stopping power and cumulative - energy lost to the electron gas via a quadratic - functional and applies a drag force to the classical - equations of motion for atoms moving above some - cutoff velocity. - - Usage : fix edrag all elec/drag 4.63 3.3e-3 4.0e-8 - - Input : - Lower energy cutoff (Upper cutoff is assumed - to be 2x this value for truncation) - - Linear coefficient - - Quadratic coefficient (Usually taken = 0) - -// --------------------------------------------------------------------- - - AUTHOR INFORMATION: - - The primary contributors to this package are: - Stephen M. Foiles (Sandia National Laboratories) - James A. Stewart (Sandia National Laboratories) - -// --------------------------------------------------------------------- - - ACKNOWLEDGEMENTS: - - Thanks for additional contributions and development goes to: - Remi Dingreville (Sandia National Laboratories) - Elton Y. Chen (Sandia National Laboratories) - -// --------------------------------------------------------------------- diff --git a/examples/USER/misc/elec_drag/Si.tersoff.zbl b/examples/USER/misc/elec_drag/Si.tersoff.zbl deleted file mode 100644 index 431de90089..0000000000 --- a/examples/USER/misc/elec_drag/Si.tersoff.zbl +++ /dev/null @@ -1,18 +0,0 @@ -# Tersoff pair style parameters for various elements and/or mixtures -# Multiple entries can be added to this file, LAMMPS reads the ones it needs -# -# The following entries are in LAMMPS "metal" units (all others are unitless): -# A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units -# -# These parameters are from the following papers and adapted to be used in the LAMMPS formalism: -# Tersoff (1988) New empirical approach for the structure and energy of covlent systems. Phys Rev B, 37, 6991 - 7000. -# Devanathan et al. (1998) Displacement threshold energies in beta-SiC. J Nucl Mater, 253, 47 - 52. -# -# Z_i and Z_j are the charges of the ith and jth nuclei from the coulomb potential -# ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function -# -# -# Format of a single entry (one or more lines): -# element 1, element 2, element 3, m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale - -Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 0.15 2.4799 1.8308e3 14 14 0.95 14 diff --git a/examples/USER/misc/elec_drag/in.cascade_CuNb b/examples/USER/misc/elec_drag/in.cascade_CuNb deleted file mode 100644 index 86ecab3033..0000000000 --- a/examples/USER/misc/elec_drag/in.cascade_CuNb +++ /dev/null @@ -1,38 +0,0 @@ -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Cu lattice with a single incident Nb atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 3.597 - -region box block -15 15 -15 15 -15 15 -create_box 2 box -create_atoms 1 box - -pair_style eam/alloy -pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb - -mass 1 63.546 -mass 2 92.90638 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -group pka id 1 -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 diff --git a/examples/USER/misc/elec_drag/in.cascade_SiSi b/examples/USER/misc/elec_drag/in.cascade_SiSi deleted file mode 100644 index 1ea22173a6..0000000000 --- a/examples/USER/misc/elec_drag/in.cascade_SiSi +++ /dev/null @@ -1,36 +0,0 @@ -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 - -region box block -15 15 -15 15 -15 15 -create_box 1 box -create_atoms 1 box - -pair_style tersoff/zbl -pair_coeff * * Si.tersoff.zbl Si - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 diff --git a/examples/USER/misc/elec_drag/log.cascase_CuNb b/examples/USER/misc/elec_drag/log.cascase_CuNb deleted file mode 100644 index b075da0074..0000000000 --- a/examples/USER/misc/elec_drag/log.cascase_CuNb +++ /dev/null @@ -1,191 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Cu lattice with a single incident Nb atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 3.597 -Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000 - -region box block -15 15 -15 15 -15 15 -create_box 2 box -Created orthogonal box = (-53.955000 -53.955000 -53.955000) to (53.955000 53.955000 53.955000) - 2 by 2 by 4 MPI processor grid -create_atoms 1 box -Created 108000 atoms - create_atoms CPU = 0.002 seconds - -pair_style eam/alloy -pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb - -mass 1 63.546 -mass 2 92.90638 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -Setting atom values ... - 1 settings made for type -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.506786 - ghost atom cutoff = 7.506786 - binsize = 3.753393, bins = 29 29 29 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.20 | 10.47 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 18322 -382316.35 255774.5 0 - 20 2.6647604e-06 0.00022494231 18308.42 -382179.62 255584.93 52.356667 - 40 1.1679999e-06 0.00025990893 18297.517 -382035.55 255432.72 60.488565 - 60 7.7212205e-07 0.00027888914 18288.602 -381915.51 255308.27 64.900024 - 80 5.9617028e-07 0.0002924637 18281.252 -381816.05 255205.66 68.05358 - 100 5.0061743e-07 0.00030339238 18275.297 -381735.46 255122.53 70.591475 - 120 4.4398667e-07 0.00031281961 18270.646 -381672.72 255057.61 72.780023 - 140 4.0989229e-07 0.00032134586 18267.246 -381627.23 255010.13 74.758942 - 160 3.9088566e-07 0.00032934172 18265.061 -381598.59 254979.64 76.614452 - 180 3.8354475e-07 0.00033707186 18264.073 -381586.58 254965.84 78.408129 - 200 3.8666558e-07 0.00034475509 18264.267 -381591.08 254968.56 80.190876 - 220 4.007769e-07 0.00035260282 18265.643 -381612.1 254987.76 82.011874 - 240 4.2835811e-07 0.00036085456 18268.204 -381649.77 255023.51 83.926836 - 260 4.7508573e-07 0.00036982649 18271.964 -381704.34 255076 86.009307 - 280 5.5330823e-07 0.00038000239 18276.946 -381776.25 255145.55 88.371814 - 300 6.9321904e-07 0.0003922506 18283.186 -381866.22 255232.67 91.216358 - 320 9.9050009e-07 0.00040850901 18290.744 -381975.51 255338.18 94.993734 - 340 2.0231145e-06 0.00043538567 18299.707 -382106.87 255463.3 101.24112 - 360 4.4734023e-06 0.00055311495 18304.008 -382193.31 255523.34 128.62138 - 380 8.7874706e-06 0.00064748812 18302.306 -382191.51 255499.58 150.56708 - 400 1.7106596e-06 0.00081274722 18292.538 -382095.51 255363.22 188.99556 - 420 8.1490654e-07 0.00083625178 18280.012 -381926.12 255188.35 194.45667 - 440 5.3697762e-07 0.00084952246 18268.337 -381766.23 255025.38 197.53782 - 460 4.0152518e-07 0.00085884162 18257.329 -381614.72 254871.7 199.70011 - 480 3.2168885e-07 0.00086605243 18246.914 -381471 254726.31 201.37217 - 500 2.6930333e-07 0.00087195548 18237.05 -381334.66 254588.6 202.7402 - 520 2.3246067e-07 0.00087697172 18227.709 -381205.43 254458.21 203.90207 - 540 2.0526276e-07 0.00088134976 18218.874 -381083.1 254334.87 204.91559 - 560 1.8445601e-07 0.00088524862 18210.529 -380967.5 254218.37 205.81773 - 580 1.6810201e-07 0.00088877616 18202.662 -380858.5 254108.55 206.63358 - 600 1.5497555e-07 0.0008920089 18195.265 -380755.99 254005.29 207.38093 - 620 1.4426609e-07 0.00089500317 18188.331 -380659.88 253908.49 208.07286 - 640 1.3541502e-07 0.00089780169 18181.853 -380570.09 253818.06 208.71932 - 660 1.280267e-07 0.00090043764 18175.826 -380486.56 253733.91 209.328 - 680 1.2181366e-07 0.00090293739 18170.244 -380409.22 253656 209.90504 - 700 1.165613e-07 0.00090532232 18165.106 -380338.04 253584.27 210.45541 - 720 1.1210827e-07 0.00090761002 18160.406 -380272.96 253518.66 210.9832 - 740 1.0833074e-07 0.00090981526 18156.143 -380213.96 253459.15 211.49183 - 760 1.0513259e-07 0.0009119506 18152.314 -380161 253405.7 211.98422 - 780 1.024387e-07 0.00091402688 18148.917 -380114.05 253358.28 212.4629 - 800 1.0019011e-07 0.00091605359 18145.95 -380073.1 253316.86 212.93007 - 820 9.8340559e-08 0.00091803919 18143.412 -380038.13 253281.42 213.38769 - 840 9.6853951e-08 0.0009199913 18141.301 -380009.11 253251.96 213.83753 - 860 9.5702524e-08 0.0009219169 18139.617 -379986.04 253228.45 214.28121 - 880 9.4865542e-08 0.00092382249 18138.358 -379968.91 253210.87 214.72025 - 900 9.4328102e-08 0.00092571421 18137.525 -379957.71 253199.24 215.15607 - 920 9.4080772e-08 0.00092759795 18137.116 -379952.43 253193.53 215.59003 - 940 9.411979e-08 0.00092947946 18137.131 -379953.08 253193.74 216.02348 - 960 9.4445831e-08 0.00093136447 18137.571 -379959.65 253199.88 216.45774 - 980 9.5064438e-08 0.00093325877 18138.435 -379972.15 253211.94 216.89415 - 1000 9.5986287e-08 0.0009351683 18139.723 -379990.58 253229.93 217.33411 - 1020 9.7227647e-08 0.00093709927 18141.437 -380014.95 253253.85 217.77904 - 1040 9.8811125e-08 0.00093905828 18143.576 -380045.26 253283.72 218.23048 - 1060 1.0076676e-07 0.00094105243 18146.142 -380081.54 253319.54 218.69009 - 1080 1.0313314e-07 0.00094308952 18149.136 -380123.8 253361.32 219.15967 - 1100 1.0595985e-07 0.00094517823 18152.558 -380172.05 253409.09 219.64123 - 1120 1.0930985e-07 0.00094732832 18156.41 -380226.32 253462.87 220.13705 - 1140 1.132636e-07 0.000949551 18160.694 -380286.64 253522.68 220.64974 - 1160 1.1792417e-07 0.00095185927 18165.412 -380353.04 253588.54 221.1823 - 1180 1.2342496e-07 0.00095426848 18170.567 -380425.55 253660.5 221.73831 - 1200 1.2994083e-07 0.00095679702 18176.161 -380504.23 253738.59 222.32204 - 1220 1.3770383e-07 0.00095946728 18182.197 -380589.11 253822.86 222.93869 - 1240 1.4702749e-07 0.00096230702 18188.679 -380680.26 253913.35 223.59472 - 1260 1.5834556e-07 0.00096535133 18195.613 -380777.75 254010.14 224.29828 - 1280 1.7227762e-07 0.00096864561 18203.002 -380881.67 254113.29 225.05993 - 1300 1.897315e-07 0.00097225015 18210.853 -380992.1 254222.89 225.89367 - 1320 2.1209523e-07 0.00097624755 18219.173 -381109.18 254339.04 226.81871 - 1340 2.4160263e-07 0.00098075538 18227.971 -381233.03 254461.86 227.86238 - 1360 2.8207358e-07 0.00098594918 18237.256 -381363.86 254591.48 229.0655 - 1380 3.4063727e-07 0.00099210804 18247.042 -381501.9 254728.09 230.49294 - 1400 4.322825e-07 0.00099971618 18257.343 -381647.47 254871.9 232.25731 - 1420 5.9482769e-07 0.0010097306 18268.179 -381801.05 255023.16 234.58112 - 1440 9.6055241e-07 0.0010245153 18279.561 -381963.38 255182.06 238.01409 - 1460 2.6487585e-06 0.0010540252 18291.412 -382135.65 255347.49 244.87092 - 1480 1.6540131e-06 0.0011473577 18286.353 -382087.11 255276.87 266.56651 - 1500 7.7231163e-07 0.0011698578 18273.103 -381907.39 255091.9 271.79306 - 1520 5.0196808e-07 0.0011823587 18260.401 -381732.97 254914.58 274.69466 - 1540 3.7028814e-07 0.0011910172 18248.126 -381563.62 254743.22 276.70297 - 1560 2.9266906e-07 0.0011976261 18236.229 -381399.08 254577.14 278.23481 - 1580 2.4170771e-07 0.0012029632 18224.682 -381239.13 254415.96 279.47106 - 1600 2.0581226e-07 0.0012074372 18213.468 -381083.61 254259.4 280.50668 - 1620 1.7924561e-07 0.0012112887 18202.573 -380932.4 254107.31 281.39766 - 1640 1.5884307e-07 0.0012146714 18191.986 -380785.4 253959.52 282.1797 - 1660 1.4272115e-07 0.0012176891 18181.701 -380642.51 253815.94 282.87696 - 1680 1.2968815e-07 0.0012204153 18171.711 -380503.67 253676.47 283.5065 - 1700 1.1895537e-07 0.0012229038 18162.009 -380368.82 253541.04 284.08082 - 1720 1.0998022e-07 0.0012251951 18152.594 -380237.91 253409.6 284.60934 - 1740 1.0237742e-07 0.0012273205 18143.459 -380110.88 253282.08 285.09933 - 1760 9.5866108e-08 0.0012293045 18134.603 -379987.7 253158.44 285.55651 - 1780 9.0236829e-08 0.0012311671 18126.022 -379868.34 253038.65 285.98547 - 1800 8.5330251e-08 0.0012329241 18117.714 -379752.77 252922.68 286.38994 - 1820 8.1023028e-08 0.0012345889 18109.677 -379640.95 252810.48 286.77299 - 1840 7.7218826e-08 0.0012361724 18101.908 -379532.87 252702.03 287.13719 - 1860 7.384063e-08 0.0012376841 18094.407 -379428.5 252597.32 287.48469 - 1880 7.0826602e-08 0.0012391317 18087.172 -379327.83 252496.32 287.81735 - 1900 6.8126364e-08 0.0012405221 18080.201 -379230.84 252399 288.13672 - 1920 6.5698544e-08 0.0012418611 18073.494 -379137.51 252305.37 288.44417 - 1940 6.3508807e-08 0.0012431539 18067.049 -379047.83 252215.39 288.7409 - 1960 6.1528608e-08 0.0012444049 18060.865 -378961.79 252129.06 289.02794 - 1980 5.9733936e-08 0.0012456182 18054.941 -378879.37 252046.37 289.3062 - 2000 5.8104457e-08 0.0012467971 18049.277 -378800.57 251967.3 289.57652 -Loop time of 32.2671 on 16 procs for 2000 steps with 108000 atoms - -Performance: 0.000 ns/day, 77129.149 hours/ns, 61.983 timesteps/s -98.2% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.828 | 28.038 | 28.257 | 2.5 | 86.89 -Neigh | 0.11693 | 0.119 | 0.1208 | 0.4 | 0.37 -Comm | 1.1116 | 1.3315 | 1.5544 | 11.5 | 4.13 -Output | 1.1689 | 1.1693 | 1.1739 | 0.1 | 3.62 -Modify | 1.3304 | 1.3421 | 1.3515 | 0.6 | 4.16 -Other | | 0.2677 | | | 0.83 - -Nlocal: 6750.00 ave 6782 max 6721 min -Histogram: 2 2 0 3 2 2 1 1 1 2 -Nghost: 11502.0 ave 11531 max 11470 min -Histogram: 2 1 1 1 2 2 3 0 2 2 -Neighs: 472501.0 ave 475010 max 470641 min -Histogram: 2 1 3 2 2 2 1 1 1 1 - -Total # of neighbors = 7560018 -Ave neighs/atom = 70.000167 -Neighbor list builds = 8 -Dangerous builds = 1 -Total wall time: 0:00:32 diff --git a/examples/USER/misc/elec_drag/log.cascase_SiSi b/examples/USER/misc/elec_drag/log.cascase_SiSi deleted file mode 100644 index b7a7fd0dae..0000000000 --- a/examples/USER/misc/elec_drag/log.cascase_SiSi +++ /dev/null @@ -1,189 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 - -region box block -15 15 -15 15 -15 15 -create_box 1 box -Created orthogonal box = (-81.465000 -81.465000 -81.465000) to (81.465000 81.465000 81.465000) - 2 by 2 by 4 MPI processor grid -create_atoms 1 box -Created 216000 atoms - create_atoms CPU = 0.004 seconds - -pair_style tersoff/zbl -pair_coeff * * Si.tersoff.zbl Si - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5 - ghost atom cutoff = 5 - binsize = 2.5, bins = 66 66 66 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/zbl, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 6509.9241 -999992.11 181757.49 0 - 20 5.8535376e-06 0.00018285984 6504.2109 -999911.08 181597.97 78.573248 - 40 7.3437077e-06 0.00032558782 6501.6468 -999900.7 181526.38 139.85652 - 60 5.7782387e-06 0.00048338337 6499.9817 -999922.1 181479.89 207.59157 - 80 1.7803041e-05 0.00062201376 6498.3851 -999937.11 181435.31 267.07596 - 100 5.7695724e-06 0.0008764226 6491.6929 -999859.81 181248.47 376.21265 - 120 1.4719757e-06 0.00092268759 6488.491 -999790.21 181159.07 396.03972 - 140 2.040106e-06 0.0009541283 6488.9044 -999815.23 181170.61 409.51037 - 160 1.1709752e-05 0.0011249721 6489.6218 -999908.14 181190.64 482.73616 - 180 1.4052166e-06 0.0012237574 6482.8292 -999761.21 181000.99 525.05834 - 200 7.0645649e-07 0.0012432698 6478.465 -999647.7 180879.15 533.40945 - 220 5.3086492e-07 0.0012554161 6475.6927 -999575.49 180801.74 538.60481 - 240 4.7640655e-07 0.0012653882 6474.3494 -999542.24 180764.24 542.86876 - 260 4.8787977e-07 0.0012749228 6474.3825 -999547.24 180765.16 546.9453 - 280 5.7550217e-07 0.0012853466 6475.7725 -999590.51 180803.97 551.40265 - 300 8.4917452e-07 0.0012989169 6478.5144 -999672.88 180880.52 557.20767 - 320 3.2530619e-06 0.0013265212 6482.5081 -999796.2 180992.03 569.02383 - 340 9.1659616e-06 0.0014955314 6481.8343 -999849.09 180973.22 641.40448 - 360 1.3432453e-05 0.0017808405 6476.4943 -999822.19 180824.12 763.54528 - 380 8.0104844e-06 0.0020958913 6469.4698 -999760.52 180628 898.31998 - 400 3.3669621e-06 0.0022009729 6464.0253 -999653.36 180475.99 943.23198 - 420 1.4887493e-05 0.0024115306 6462.9467 -999712.65 180445.87 1033.2068 - 440 7.6182614e-06 0.0025715115 6457.6166 -999632.22 180297.06 1101.5392 - 460 2.4972112e-05 0.0029551455 6450.3406 -999593.38 180093.91 1265.318 - 480 2.3561752e-05 0.0032880532 6442.0409 -999503.89 179862.18 1407.3073 - 500 1.4420455e-05 0.0035074129 6433.361 -999354.82 179619.84 1500.7814 - 520 1.1816914e-05 0.0038239154 6427.2604 -999318.69 179449.51 1635.5741 - 540 1.3748768e-05 0.0042004194 6417.4523 -999205.3 179175.67 1795.789 - 560 7.52018e-06 0.0043887882 6409.6827 -999068.82 178958.74 1875.8751 - 580 1.257523e-05 0.004616805 6405.6624 -999053.63 178846.49 1972.7564 - 600 1.9968416e-06 0.00472482 6398.5405 -998900.91 178647.65 2018.6254 - 620 1.5482324e-06 0.0047571463 6396.6815 -998862.7 178595.74 2032.3426 - 640 1.011291e-05 0.0048098552 6397.7948 -998915.97 178626.83 2054.7096 - 660 9.8205405e-06 0.0051044128 6390.8702 -998847.14 178433.49 2179.7236 - 680 7.6429983e-06 0.0053365884 6383.8042 -998748.69 178236.21 2278.1889 - 700 6.3388347e-06 0.0054927256 6378.4359 -998665.06 178086.33 2344.3656 - 720 2.3522106e-06 0.0056227115 6372.253 -998548.02 177913.7 2399.4307 - 740 6.4757544e-07 0.0056460538 6365.5083 -998369.63 177725.39 2409.3096 - 760 3.8324351e-07 0.005656035 6359.7035 -998211.79 177563.32 2413.5291 - 780 2.7394838e-07 0.005662533 6354.5359 -998070.25 177419.04 2416.2735 - 800 2.1564956e-07 0.0056674054 6349.9385 -997943.95 177290.68 2418.3296 - 820 1.8023193e-07 0.0056713554 6345.8823 -997832.36 177177.43 2419.9952 - 840 1.5702192e-07 0.0056747244 6342.3522 -997735.22 177078.87 2421.4148 - 860 1.4112901e-07 0.0056777042 6339.3392 -997652.35 176994.74 2422.6698 - 880 1.3002216e-07 0.0056804148 6336.838 -997583.66 176924.91 2423.8107 - 900 1.2228805e-07 0.0056829369 6334.8452 -997529.08 176869.27 2424.872 - 920 1.1709975e-07 0.0056853297 6333.3582 -997488.57 176827.75 2425.8784 - 940 1.1397036e-07 0.0056876388 6332.3755 -997462.1 176800.32 2426.8495 - 960 1.1263139e-07 0.0056899026 6331.8956 -997449.65 176786.92 2427.8014 - 980 1.1297372e-07 0.0056921557 6331.9175 -997451.21 176787.53 2428.7487 - 1000 1.1502522e-07 0.0056944318 6332.44 -997466.76 176802.12 2429.7058 - 1020 1.1895651e-07 0.0056967663 6333.4621 -997496.27 176830.65 2430.6875 - 1040 1.2511681e-07 0.0056991998 6334.9825 -997539.75 176873.11 2431.711 - 1060 1.3411487e-07 0.0057017822 6337.0003 -997597.17 176929.44 2432.7975 - 1080 1.4698231e-07 0.0057045791 6339.514 -997668.53 176999.62 2433.9747 - 1100 1.6551147e-07 0.0057076833 6342.5222 -997753.83 177083.61 2435.2818 - 1120 1.9300845e-07 0.0057112358 6346.0234 -997853.08 177181.37 2436.7785 - 1140 2.3618478e-07 0.0057154712 6350.015 -997966.31 177292.81 2438.564 - 1160 3.108468e-07 0.0057208289 6354.4922 -998093.58 177417.82 2440.8243 - 1180 4.6429306e-07 0.0057282929 6359.4421 -998234.93 177556.02 2443.9758 - 1200 9.2816707e-07 0.0057409335 6364.8148 -998390.27 177706.03 2449.3178 - 1220 2.0979021e-05 0.0058204095 6369.2961 -998548.29 177831.14 2482.9438 - 1240 3.2882081e-06 0.0060039745 6361.0026 -998394.02 177599.59 2560.609 - 1260 3.6924049e-06 0.0060569852 6359.1486 -998364.67 177547.82 2583.0193 - 1280 9.1658886e-06 0.0063262182 6353.595 -998323.02 177392.77 2696.8502 - 1300 6.8768211e-06 0.0064666219 6347.4618 -998210.93 177221.53 2756.1664 - 1320 6.9121863e-06 0.0066088699 6342.5533 -998134.15 177084.48 2816.2408 - 1340 7.0074085e-06 0.0067699237 6337.3331 -998056.53 176938.73 2884.2214 - 1360 1.6151257e-06 0.0068943644 6330.8472 -997929.72 176757.65 2936.7264 - 1380 5.1421721e-07 0.0069122062 6323.1882 -997723.46 176543.81 2944.2462 - 1400 2.9444595e-07 0.0069200351 6315.8333 -997521.42 176338.46 2947.5417 - 1420 2.0082068e-07 0.0069249277 6308.579 -997320.95 176135.92 2949.5985 - 1440 1.4987791e-07 0.0069284157 6301.3823 -997121.48 175934.99 2951.0631 - 1460 1.1822986e-07 0.0069310902 6294.2263 -996922.81 175735.19 2952.1847 - 1480 9.683654e-08 0.0069332389 6287.1024 -996724.81 175536.29 2953.0847 - 1500 8.1500357e-08 0.0069350221 6280.0061 -996527.43 175338.16 2953.8306 - 1520 7.0019944e-08 0.0069365379 6272.9345 -996330.63 175140.72 2954.464 - 1540 6.1135299e-08 0.0069378503 6265.8856 -996134.37 174943.92 2955.0117 - 1560 5.4075905e-08 0.0069390034 6258.8583 -995938.65 174747.71 2955.4923 - 1580 4.8345462e-08 0.0069400286 6251.8517 -995743.45 174552.09 2955.9191 - 1600 4.3610621e-08 0.0069409491 6244.8652 -995548.77 174357.03 2956.3019 - 1620 3.9639615e-08 0.0069417824 6237.8984 -995354.6 174162.51 2956.648 - 1640 3.6266563e-08 0.0069425423 6230.951 -995160.95 173968.54 2956.9632 - 1660 3.3369776e-08 0.0069432394 6224.0227 -994967.8 173775.1 2957.2521 - 1680 3.0858062e-08 0.0069438824 6217.1135 -994775.16 173582.2 2957.5182 - 1700 2.8661809e-08 0.0069444782 6210.2233 -994583.03 173389.82 2957.7644 - 1720 2.6727002e-08 0.0069450326 6203.3521 -994391.41 173197.98 2957.9934 - 1740 2.5011123e-08 0.0069455505 6196.4998 -994200.31 173006.66 2958.2069 - 1760 2.3480268e-08 0.0069460359 6189.6665 -994009.73 172815.87 2958.4068 - 1780 2.2107089e-08 0.0069464923 6182.8523 -993819.66 172625.62 2958.5946 - 1800 2.0869294e-08 0.0069469224 6176.0571 -993630.11 172435.9 2958.7713 - 1820 1.9748543e-08 0.006947329 6169.2811 -993441.1 172246.71 2958.9382 - 1840 1.8729611e-08 0.0069477141 6162.5244 -993252.61 172058.06 2959.0961 - 1860 1.7799764e-08 0.0069480797 6155.787 -993064.65 171869.96 2959.2458 - 1880 1.6948273e-08 0.0069484275 6149.0691 -992877.23 171682.39 2959.388 - 1900 1.6166034e-08 0.006948759 6142.3708 -992690.34 171495.37 2959.5234 - 1920 1.5445281e-08 0.0069490753 6135.6922 -992504.01 171308.91 2959.6525 - 1940 1.4779344e-08 0.0069493778 6129.0335 -992318.22 171123 2959.7757 - 1960 1.4162469e-08 0.0069496675 6122.3947 -992132.98 170937.64 2959.8936 - 1980 1.3589666e-08 0.0069499452 6115.776 -991948.3 170752.85 2960.0066 - 2000 1.3056587e-08 0.0069502119 6109.1776 -991764.18 170568.62 2960.1149 -Loop time of 102.285 on 16 procs for 2000 steps with 216000 atoms - -Performance: 0.000 ns/day, 1088049.652 hours/ns, 19.553 timesteps/s -99.5% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 86.624 | 87.611 | 88.388 | 6.4 | 85.65 -Neigh | 0.88619 | 0.90996 | 0.92467 | 1.3 | 0.89 -Comm | 7.3456 | 8.144 | 9.1588 | 21.2 | 7.96 -Output | 2.2851 | 2.2855 | 2.2903 | 0.1 | 2.23 -Modify | 3.0244 | 3.0283 | 3.0332 | 0.1 | 2.96 -Other | | 0.3064 | | | 0.30 - -Nlocal: 13500.0 ave 13528 max 13447 min -Histogram: 1 0 0 2 1 2 2 2 3 3 -Nghost: 7282.56 ave 7336 max 7254 min -Histogram: 3 3 2 2 2 1 2 0 0 1 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -FullNghs: 378000.0 ave 378780 max 376516 min -Histogram: 1 0 0 2 1 2 2 2 3 3 - -Total # of neighbors = 6048000 -Ave neighs/atom = 28.000000 -Neighbor list builds = 56 -Dangerous builds = 24 -Total wall time: 0:01:42 From c997925584134dab89c5394323979e8866af51a7 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 16:21:51 -0600 Subject: [PATCH 06/84] Commented out dump commands in input files, edited in.cascade_SiSi to read from /potentials/SiC.tersoff.zbl, and deleted Si.tersoff.zbl file --- .../misc/electron_stopping_fit/in.cascade_CuNb | 14 +++++++------- .../misc/electron_stopping_fit/in.cascade_SiSi | 16 ++++++++-------- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb index b98e37a107..3c5ebe45dd 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb @@ -1,6 +1,6 @@ # *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Cu lattice with a single incident Nb atom - multiple species simulation # *** units metal @@ -8,7 +8,7 @@ boundary p p p lattice fcc 3.597 -region box block -15 15 -15 15 -15 15 +region box block -10 10 -10 10 -10 10 create_box 2 box create_atoms 1 box @@ -28,11 +28,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 -thermo 20 +thermo 10 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes +#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes -run 2000 +run 250 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi index ae74b4be0f..122f9ddc90 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi @@ -1,6 +1,6 @@ # *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation # *** units metal @@ -8,12 +8,12 @@ boundary p p p lattice diamond 5.431 -region box block -15 15 -15 15 -15 15 +region box block -10 10 -10 10 -10 10 create_box 1 box create_atoms 1 box pair_style tersoff/zbl -pair_coeff * * Si.tersoff.zbl Si +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si mass 1 28.0855 @@ -26,11 +26,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 -thermo 20 +thermo 10 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes +#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes -run 2000 +run 250 From a6e18eaf4222a16f9686d49ba9b0d7d488bfb20e Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 16:23:25 -0600 Subject: [PATCH 07/84] Deleting files --- .../misc/electron_stopping_fit/Si.tersoff.zbl | 18 -- .../electron_stopping_fit/log.cascase_CuNb | 191 ------------------ .../electron_stopping_fit/log.cascase_SiSi | 189 ----------------- 3 files changed, 398 deletions(-) delete mode 100644 examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl delete mode 100644 examples/USER/misc/electron_stopping_fit/log.cascase_CuNb delete mode 100644 examples/USER/misc/electron_stopping_fit/log.cascase_SiSi diff --git a/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl b/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl deleted file mode 100644 index 431de90089..0000000000 --- a/examples/USER/misc/electron_stopping_fit/Si.tersoff.zbl +++ /dev/null @@ -1,18 +0,0 @@ -# Tersoff pair style parameters for various elements and/or mixtures -# Multiple entries can be added to this file, LAMMPS reads the ones it needs -# -# The following entries are in LAMMPS "metal" units (all others are unitless): -# A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units -# -# These parameters are from the following papers and adapted to be used in the LAMMPS formalism: -# Tersoff (1988) New empirical approach for the structure and energy of covlent systems. Phys Rev B, 37, 6991 - 7000. -# Devanathan et al. (1998) Displacement threshold energies in beta-SiC. J Nucl Mater, 253, 47 - 52. -# -# Z_i and Z_j are the charges of the ith and jth nuclei from the coulomb potential -# ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function -# -# -# Format of a single entry (one or more lines): -# element 1, element 2, element 3, m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale - -Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 0.15 2.4799 1.8308e3 14 14 0.95 14 diff --git a/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb b/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb deleted file mode 100644 index b075da0074..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.cascase_CuNb +++ /dev/null @@ -1,191 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Cu lattice with a single incident Nb atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 3.597 -Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000 - -region box block -15 15 -15 15 -15 15 -create_box 2 box -Created orthogonal box = (-53.955000 -53.955000 -53.955000) to (53.955000 53.955000 53.955000) - 2 by 2 by 4 MPI processor grid -create_atoms 1 box -Created 108000 atoms - create_atoms CPU = 0.002 seconds - -pair_style eam/alloy -pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb - -mass 1 63.546 -mass 2 92.90638 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -Setting atom values ... - 1 settings made for type -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.506786 - ghost atom cutoff = 7.506786 - binsize = 3.753393, bins = 29 29 29 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.20 | 10.47 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 18322 -382316.35 255774.5 0 - 20 2.6647604e-06 0.00022494231 18308.42 -382179.62 255584.93 52.356667 - 40 1.1679999e-06 0.00025990893 18297.517 -382035.55 255432.72 60.488565 - 60 7.7212205e-07 0.00027888914 18288.602 -381915.51 255308.27 64.900024 - 80 5.9617028e-07 0.0002924637 18281.252 -381816.05 255205.66 68.05358 - 100 5.0061743e-07 0.00030339238 18275.297 -381735.46 255122.53 70.591475 - 120 4.4398667e-07 0.00031281961 18270.646 -381672.72 255057.61 72.780023 - 140 4.0989229e-07 0.00032134586 18267.246 -381627.23 255010.13 74.758942 - 160 3.9088566e-07 0.00032934172 18265.061 -381598.59 254979.64 76.614452 - 180 3.8354475e-07 0.00033707186 18264.073 -381586.58 254965.84 78.408129 - 200 3.8666558e-07 0.00034475509 18264.267 -381591.08 254968.56 80.190876 - 220 4.007769e-07 0.00035260282 18265.643 -381612.1 254987.76 82.011874 - 240 4.2835811e-07 0.00036085456 18268.204 -381649.77 255023.51 83.926836 - 260 4.7508573e-07 0.00036982649 18271.964 -381704.34 255076 86.009307 - 280 5.5330823e-07 0.00038000239 18276.946 -381776.25 255145.55 88.371814 - 300 6.9321904e-07 0.0003922506 18283.186 -381866.22 255232.67 91.216358 - 320 9.9050009e-07 0.00040850901 18290.744 -381975.51 255338.18 94.993734 - 340 2.0231145e-06 0.00043538567 18299.707 -382106.87 255463.3 101.24112 - 360 4.4734023e-06 0.00055311495 18304.008 -382193.31 255523.34 128.62138 - 380 8.7874706e-06 0.00064748812 18302.306 -382191.51 255499.58 150.56708 - 400 1.7106596e-06 0.00081274722 18292.538 -382095.51 255363.22 188.99556 - 420 8.1490654e-07 0.00083625178 18280.012 -381926.12 255188.35 194.45667 - 440 5.3697762e-07 0.00084952246 18268.337 -381766.23 255025.38 197.53782 - 460 4.0152518e-07 0.00085884162 18257.329 -381614.72 254871.7 199.70011 - 480 3.2168885e-07 0.00086605243 18246.914 -381471 254726.31 201.37217 - 500 2.6930333e-07 0.00087195548 18237.05 -381334.66 254588.6 202.7402 - 520 2.3246067e-07 0.00087697172 18227.709 -381205.43 254458.21 203.90207 - 540 2.0526276e-07 0.00088134976 18218.874 -381083.1 254334.87 204.91559 - 560 1.8445601e-07 0.00088524862 18210.529 -380967.5 254218.37 205.81773 - 580 1.6810201e-07 0.00088877616 18202.662 -380858.5 254108.55 206.63358 - 600 1.5497555e-07 0.0008920089 18195.265 -380755.99 254005.29 207.38093 - 620 1.4426609e-07 0.00089500317 18188.331 -380659.88 253908.49 208.07286 - 640 1.3541502e-07 0.00089780169 18181.853 -380570.09 253818.06 208.71932 - 660 1.280267e-07 0.00090043764 18175.826 -380486.56 253733.91 209.328 - 680 1.2181366e-07 0.00090293739 18170.244 -380409.22 253656 209.90504 - 700 1.165613e-07 0.00090532232 18165.106 -380338.04 253584.27 210.45541 - 720 1.1210827e-07 0.00090761002 18160.406 -380272.96 253518.66 210.9832 - 740 1.0833074e-07 0.00090981526 18156.143 -380213.96 253459.15 211.49183 - 760 1.0513259e-07 0.0009119506 18152.314 -380161 253405.7 211.98422 - 780 1.024387e-07 0.00091402688 18148.917 -380114.05 253358.28 212.4629 - 800 1.0019011e-07 0.00091605359 18145.95 -380073.1 253316.86 212.93007 - 820 9.8340559e-08 0.00091803919 18143.412 -380038.13 253281.42 213.38769 - 840 9.6853951e-08 0.0009199913 18141.301 -380009.11 253251.96 213.83753 - 860 9.5702524e-08 0.0009219169 18139.617 -379986.04 253228.45 214.28121 - 880 9.4865542e-08 0.00092382249 18138.358 -379968.91 253210.87 214.72025 - 900 9.4328102e-08 0.00092571421 18137.525 -379957.71 253199.24 215.15607 - 920 9.4080772e-08 0.00092759795 18137.116 -379952.43 253193.53 215.59003 - 940 9.411979e-08 0.00092947946 18137.131 -379953.08 253193.74 216.02348 - 960 9.4445831e-08 0.00093136447 18137.571 -379959.65 253199.88 216.45774 - 980 9.5064438e-08 0.00093325877 18138.435 -379972.15 253211.94 216.89415 - 1000 9.5986287e-08 0.0009351683 18139.723 -379990.58 253229.93 217.33411 - 1020 9.7227647e-08 0.00093709927 18141.437 -380014.95 253253.85 217.77904 - 1040 9.8811125e-08 0.00093905828 18143.576 -380045.26 253283.72 218.23048 - 1060 1.0076676e-07 0.00094105243 18146.142 -380081.54 253319.54 218.69009 - 1080 1.0313314e-07 0.00094308952 18149.136 -380123.8 253361.32 219.15967 - 1100 1.0595985e-07 0.00094517823 18152.558 -380172.05 253409.09 219.64123 - 1120 1.0930985e-07 0.00094732832 18156.41 -380226.32 253462.87 220.13705 - 1140 1.132636e-07 0.000949551 18160.694 -380286.64 253522.68 220.64974 - 1160 1.1792417e-07 0.00095185927 18165.412 -380353.04 253588.54 221.1823 - 1180 1.2342496e-07 0.00095426848 18170.567 -380425.55 253660.5 221.73831 - 1200 1.2994083e-07 0.00095679702 18176.161 -380504.23 253738.59 222.32204 - 1220 1.3770383e-07 0.00095946728 18182.197 -380589.11 253822.86 222.93869 - 1240 1.4702749e-07 0.00096230702 18188.679 -380680.26 253913.35 223.59472 - 1260 1.5834556e-07 0.00096535133 18195.613 -380777.75 254010.14 224.29828 - 1280 1.7227762e-07 0.00096864561 18203.002 -380881.67 254113.29 225.05993 - 1300 1.897315e-07 0.00097225015 18210.853 -380992.1 254222.89 225.89367 - 1320 2.1209523e-07 0.00097624755 18219.173 -381109.18 254339.04 226.81871 - 1340 2.4160263e-07 0.00098075538 18227.971 -381233.03 254461.86 227.86238 - 1360 2.8207358e-07 0.00098594918 18237.256 -381363.86 254591.48 229.0655 - 1380 3.4063727e-07 0.00099210804 18247.042 -381501.9 254728.09 230.49294 - 1400 4.322825e-07 0.00099971618 18257.343 -381647.47 254871.9 232.25731 - 1420 5.9482769e-07 0.0010097306 18268.179 -381801.05 255023.16 234.58112 - 1440 9.6055241e-07 0.0010245153 18279.561 -381963.38 255182.06 238.01409 - 1460 2.6487585e-06 0.0010540252 18291.412 -382135.65 255347.49 244.87092 - 1480 1.6540131e-06 0.0011473577 18286.353 -382087.11 255276.87 266.56651 - 1500 7.7231163e-07 0.0011698578 18273.103 -381907.39 255091.9 271.79306 - 1520 5.0196808e-07 0.0011823587 18260.401 -381732.97 254914.58 274.69466 - 1540 3.7028814e-07 0.0011910172 18248.126 -381563.62 254743.22 276.70297 - 1560 2.9266906e-07 0.0011976261 18236.229 -381399.08 254577.14 278.23481 - 1580 2.4170771e-07 0.0012029632 18224.682 -381239.13 254415.96 279.47106 - 1600 2.0581226e-07 0.0012074372 18213.468 -381083.61 254259.4 280.50668 - 1620 1.7924561e-07 0.0012112887 18202.573 -380932.4 254107.31 281.39766 - 1640 1.5884307e-07 0.0012146714 18191.986 -380785.4 253959.52 282.1797 - 1660 1.4272115e-07 0.0012176891 18181.701 -380642.51 253815.94 282.87696 - 1680 1.2968815e-07 0.0012204153 18171.711 -380503.67 253676.47 283.5065 - 1700 1.1895537e-07 0.0012229038 18162.009 -380368.82 253541.04 284.08082 - 1720 1.0998022e-07 0.0012251951 18152.594 -380237.91 253409.6 284.60934 - 1740 1.0237742e-07 0.0012273205 18143.459 -380110.88 253282.08 285.09933 - 1760 9.5866108e-08 0.0012293045 18134.603 -379987.7 253158.44 285.55651 - 1780 9.0236829e-08 0.0012311671 18126.022 -379868.34 253038.65 285.98547 - 1800 8.5330251e-08 0.0012329241 18117.714 -379752.77 252922.68 286.38994 - 1820 8.1023028e-08 0.0012345889 18109.677 -379640.95 252810.48 286.77299 - 1840 7.7218826e-08 0.0012361724 18101.908 -379532.87 252702.03 287.13719 - 1860 7.384063e-08 0.0012376841 18094.407 -379428.5 252597.32 287.48469 - 1880 7.0826602e-08 0.0012391317 18087.172 -379327.83 252496.32 287.81735 - 1900 6.8126364e-08 0.0012405221 18080.201 -379230.84 252399 288.13672 - 1920 6.5698544e-08 0.0012418611 18073.494 -379137.51 252305.37 288.44417 - 1940 6.3508807e-08 0.0012431539 18067.049 -379047.83 252215.39 288.7409 - 1960 6.1528608e-08 0.0012444049 18060.865 -378961.79 252129.06 289.02794 - 1980 5.9733936e-08 0.0012456182 18054.941 -378879.37 252046.37 289.3062 - 2000 5.8104457e-08 0.0012467971 18049.277 -378800.57 251967.3 289.57652 -Loop time of 32.2671 on 16 procs for 2000 steps with 108000 atoms - -Performance: 0.000 ns/day, 77129.149 hours/ns, 61.983 timesteps/s -98.2% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.828 | 28.038 | 28.257 | 2.5 | 86.89 -Neigh | 0.11693 | 0.119 | 0.1208 | 0.4 | 0.37 -Comm | 1.1116 | 1.3315 | 1.5544 | 11.5 | 4.13 -Output | 1.1689 | 1.1693 | 1.1739 | 0.1 | 3.62 -Modify | 1.3304 | 1.3421 | 1.3515 | 0.6 | 4.16 -Other | | 0.2677 | | | 0.83 - -Nlocal: 6750.00 ave 6782 max 6721 min -Histogram: 2 2 0 3 2 2 1 1 1 2 -Nghost: 11502.0 ave 11531 max 11470 min -Histogram: 2 1 1 1 2 2 3 0 2 2 -Neighs: 472501.0 ave 475010 max 470641 min -Histogram: 2 1 3 2 2 2 1 1 1 1 - -Total # of neighbors = 7560018 -Ave neighs/atom = 70.000167 -Neighbor list builds = 8 -Dangerous builds = 1 -Total wall time: 0:00:32 diff --git a/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi b/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi deleted file mode 100644 index b7a7fd0dae..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.cascase_SiSi +++ /dev/null @@ -1,189 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 - -region box block -15 15 -15 15 -15 15 -create_box 1 box -Created orthogonal box = (-81.465000 -81.465000 -81.465000) to (81.465000 81.465000 81.465000) - 2 by 2 by 4 MPI processor grid -create_atoms 1 box -Created 216000 atoms - create_atoms CPU = 0.004 seconds - -pair_style tersoff/zbl -pair_coeff * * Si.tersoff.zbl Si - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all elec/drag 4.63 3.3e-3 4.0e-8 - -thermo 20 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes - -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5 - ghost atom cutoff = 5 - binsize = 2.5, bins = 66 66 66 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/zbl, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 6509.9241 -999992.11 181757.49 0 - 20 5.8535376e-06 0.00018285984 6504.2109 -999911.08 181597.97 78.573248 - 40 7.3437077e-06 0.00032558782 6501.6468 -999900.7 181526.38 139.85652 - 60 5.7782387e-06 0.00048338337 6499.9817 -999922.1 181479.89 207.59157 - 80 1.7803041e-05 0.00062201376 6498.3851 -999937.11 181435.31 267.07596 - 100 5.7695724e-06 0.0008764226 6491.6929 -999859.81 181248.47 376.21265 - 120 1.4719757e-06 0.00092268759 6488.491 -999790.21 181159.07 396.03972 - 140 2.040106e-06 0.0009541283 6488.9044 -999815.23 181170.61 409.51037 - 160 1.1709752e-05 0.0011249721 6489.6218 -999908.14 181190.64 482.73616 - 180 1.4052166e-06 0.0012237574 6482.8292 -999761.21 181000.99 525.05834 - 200 7.0645649e-07 0.0012432698 6478.465 -999647.7 180879.15 533.40945 - 220 5.3086492e-07 0.0012554161 6475.6927 -999575.49 180801.74 538.60481 - 240 4.7640655e-07 0.0012653882 6474.3494 -999542.24 180764.24 542.86876 - 260 4.8787977e-07 0.0012749228 6474.3825 -999547.24 180765.16 546.9453 - 280 5.7550217e-07 0.0012853466 6475.7725 -999590.51 180803.97 551.40265 - 300 8.4917452e-07 0.0012989169 6478.5144 -999672.88 180880.52 557.20767 - 320 3.2530619e-06 0.0013265212 6482.5081 -999796.2 180992.03 569.02383 - 340 9.1659616e-06 0.0014955314 6481.8343 -999849.09 180973.22 641.40448 - 360 1.3432453e-05 0.0017808405 6476.4943 -999822.19 180824.12 763.54528 - 380 8.0104844e-06 0.0020958913 6469.4698 -999760.52 180628 898.31998 - 400 3.3669621e-06 0.0022009729 6464.0253 -999653.36 180475.99 943.23198 - 420 1.4887493e-05 0.0024115306 6462.9467 -999712.65 180445.87 1033.2068 - 440 7.6182614e-06 0.0025715115 6457.6166 -999632.22 180297.06 1101.5392 - 460 2.4972112e-05 0.0029551455 6450.3406 -999593.38 180093.91 1265.318 - 480 2.3561752e-05 0.0032880532 6442.0409 -999503.89 179862.18 1407.3073 - 500 1.4420455e-05 0.0035074129 6433.361 -999354.82 179619.84 1500.7814 - 520 1.1816914e-05 0.0038239154 6427.2604 -999318.69 179449.51 1635.5741 - 540 1.3748768e-05 0.0042004194 6417.4523 -999205.3 179175.67 1795.789 - 560 7.52018e-06 0.0043887882 6409.6827 -999068.82 178958.74 1875.8751 - 580 1.257523e-05 0.004616805 6405.6624 -999053.63 178846.49 1972.7564 - 600 1.9968416e-06 0.00472482 6398.5405 -998900.91 178647.65 2018.6254 - 620 1.5482324e-06 0.0047571463 6396.6815 -998862.7 178595.74 2032.3426 - 640 1.011291e-05 0.0048098552 6397.7948 -998915.97 178626.83 2054.7096 - 660 9.8205405e-06 0.0051044128 6390.8702 -998847.14 178433.49 2179.7236 - 680 7.6429983e-06 0.0053365884 6383.8042 -998748.69 178236.21 2278.1889 - 700 6.3388347e-06 0.0054927256 6378.4359 -998665.06 178086.33 2344.3656 - 720 2.3522106e-06 0.0056227115 6372.253 -998548.02 177913.7 2399.4307 - 740 6.4757544e-07 0.0056460538 6365.5083 -998369.63 177725.39 2409.3096 - 760 3.8324351e-07 0.005656035 6359.7035 -998211.79 177563.32 2413.5291 - 780 2.7394838e-07 0.005662533 6354.5359 -998070.25 177419.04 2416.2735 - 800 2.1564956e-07 0.0056674054 6349.9385 -997943.95 177290.68 2418.3296 - 820 1.8023193e-07 0.0056713554 6345.8823 -997832.36 177177.43 2419.9952 - 840 1.5702192e-07 0.0056747244 6342.3522 -997735.22 177078.87 2421.4148 - 860 1.4112901e-07 0.0056777042 6339.3392 -997652.35 176994.74 2422.6698 - 880 1.3002216e-07 0.0056804148 6336.838 -997583.66 176924.91 2423.8107 - 900 1.2228805e-07 0.0056829369 6334.8452 -997529.08 176869.27 2424.872 - 920 1.1709975e-07 0.0056853297 6333.3582 -997488.57 176827.75 2425.8784 - 940 1.1397036e-07 0.0056876388 6332.3755 -997462.1 176800.32 2426.8495 - 960 1.1263139e-07 0.0056899026 6331.8956 -997449.65 176786.92 2427.8014 - 980 1.1297372e-07 0.0056921557 6331.9175 -997451.21 176787.53 2428.7487 - 1000 1.1502522e-07 0.0056944318 6332.44 -997466.76 176802.12 2429.7058 - 1020 1.1895651e-07 0.0056967663 6333.4621 -997496.27 176830.65 2430.6875 - 1040 1.2511681e-07 0.0056991998 6334.9825 -997539.75 176873.11 2431.711 - 1060 1.3411487e-07 0.0057017822 6337.0003 -997597.17 176929.44 2432.7975 - 1080 1.4698231e-07 0.0057045791 6339.514 -997668.53 176999.62 2433.9747 - 1100 1.6551147e-07 0.0057076833 6342.5222 -997753.83 177083.61 2435.2818 - 1120 1.9300845e-07 0.0057112358 6346.0234 -997853.08 177181.37 2436.7785 - 1140 2.3618478e-07 0.0057154712 6350.015 -997966.31 177292.81 2438.564 - 1160 3.108468e-07 0.0057208289 6354.4922 -998093.58 177417.82 2440.8243 - 1180 4.6429306e-07 0.0057282929 6359.4421 -998234.93 177556.02 2443.9758 - 1200 9.2816707e-07 0.0057409335 6364.8148 -998390.27 177706.03 2449.3178 - 1220 2.0979021e-05 0.0058204095 6369.2961 -998548.29 177831.14 2482.9438 - 1240 3.2882081e-06 0.0060039745 6361.0026 -998394.02 177599.59 2560.609 - 1260 3.6924049e-06 0.0060569852 6359.1486 -998364.67 177547.82 2583.0193 - 1280 9.1658886e-06 0.0063262182 6353.595 -998323.02 177392.77 2696.8502 - 1300 6.8768211e-06 0.0064666219 6347.4618 -998210.93 177221.53 2756.1664 - 1320 6.9121863e-06 0.0066088699 6342.5533 -998134.15 177084.48 2816.2408 - 1340 7.0074085e-06 0.0067699237 6337.3331 -998056.53 176938.73 2884.2214 - 1360 1.6151257e-06 0.0068943644 6330.8472 -997929.72 176757.65 2936.7264 - 1380 5.1421721e-07 0.0069122062 6323.1882 -997723.46 176543.81 2944.2462 - 1400 2.9444595e-07 0.0069200351 6315.8333 -997521.42 176338.46 2947.5417 - 1420 2.0082068e-07 0.0069249277 6308.579 -997320.95 176135.92 2949.5985 - 1440 1.4987791e-07 0.0069284157 6301.3823 -997121.48 175934.99 2951.0631 - 1460 1.1822986e-07 0.0069310902 6294.2263 -996922.81 175735.19 2952.1847 - 1480 9.683654e-08 0.0069332389 6287.1024 -996724.81 175536.29 2953.0847 - 1500 8.1500357e-08 0.0069350221 6280.0061 -996527.43 175338.16 2953.8306 - 1520 7.0019944e-08 0.0069365379 6272.9345 -996330.63 175140.72 2954.464 - 1540 6.1135299e-08 0.0069378503 6265.8856 -996134.37 174943.92 2955.0117 - 1560 5.4075905e-08 0.0069390034 6258.8583 -995938.65 174747.71 2955.4923 - 1580 4.8345462e-08 0.0069400286 6251.8517 -995743.45 174552.09 2955.9191 - 1600 4.3610621e-08 0.0069409491 6244.8652 -995548.77 174357.03 2956.3019 - 1620 3.9639615e-08 0.0069417824 6237.8984 -995354.6 174162.51 2956.648 - 1640 3.6266563e-08 0.0069425423 6230.951 -995160.95 173968.54 2956.9632 - 1660 3.3369776e-08 0.0069432394 6224.0227 -994967.8 173775.1 2957.2521 - 1680 3.0858062e-08 0.0069438824 6217.1135 -994775.16 173582.2 2957.5182 - 1700 2.8661809e-08 0.0069444782 6210.2233 -994583.03 173389.82 2957.7644 - 1720 2.6727002e-08 0.0069450326 6203.3521 -994391.41 173197.98 2957.9934 - 1740 2.5011123e-08 0.0069455505 6196.4998 -994200.31 173006.66 2958.2069 - 1760 2.3480268e-08 0.0069460359 6189.6665 -994009.73 172815.87 2958.4068 - 1780 2.2107089e-08 0.0069464923 6182.8523 -993819.66 172625.62 2958.5946 - 1800 2.0869294e-08 0.0069469224 6176.0571 -993630.11 172435.9 2958.7713 - 1820 1.9748543e-08 0.006947329 6169.2811 -993441.1 172246.71 2958.9382 - 1840 1.8729611e-08 0.0069477141 6162.5244 -993252.61 172058.06 2959.0961 - 1860 1.7799764e-08 0.0069480797 6155.787 -993064.65 171869.96 2959.2458 - 1880 1.6948273e-08 0.0069484275 6149.0691 -992877.23 171682.39 2959.388 - 1900 1.6166034e-08 0.006948759 6142.3708 -992690.34 171495.37 2959.5234 - 1920 1.5445281e-08 0.0069490753 6135.6922 -992504.01 171308.91 2959.6525 - 1940 1.4779344e-08 0.0069493778 6129.0335 -992318.22 171123 2959.7757 - 1960 1.4162469e-08 0.0069496675 6122.3947 -992132.98 170937.64 2959.8936 - 1980 1.3589666e-08 0.0069499452 6115.776 -991948.3 170752.85 2960.0066 - 2000 1.3056587e-08 0.0069502119 6109.1776 -991764.18 170568.62 2960.1149 -Loop time of 102.285 on 16 procs for 2000 steps with 216000 atoms - -Performance: 0.000 ns/day, 1088049.652 hours/ns, 19.553 timesteps/s -99.5% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 86.624 | 87.611 | 88.388 | 6.4 | 85.65 -Neigh | 0.88619 | 0.90996 | 0.92467 | 1.3 | 0.89 -Comm | 7.3456 | 8.144 | 9.1588 | 21.2 | 7.96 -Output | 2.2851 | 2.2855 | 2.2903 | 0.1 | 2.23 -Modify | 3.0244 | 3.0283 | 3.0332 | 0.1 | 2.96 -Other | | 0.3064 | | | 0.30 - -Nlocal: 13500.0 ave 13528 max 13447 min -Histogram: 1 0 0 2 1 2 2 2 3 3 -Nghost: 7282.56 ave 7336 max 7254 min -Histogram: 3 3 2 2 2 1 2 0 0 1 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -FullNghs: 378000.0 ave 378780 max 376516 min -Histogram: 1 0 0 2 1 2 2 2 3 3 - -Total # of neighbors = 6048000 -Ave neighs/atom = 28.000000 -Neighbor list builds = 56 -Dangerous builds = 24 -Total wall time: 0:01:42 From 33bf8270a6894c448a25f126231f1057c6ea6626 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 16:34:16 -0600 Subject: [PATCH 08/84] Editing system sizes and run times --- examples/USER/misc/electron_stopping_fit/in.cascade_CuNb | 6 +++--- examples/USER/misc/electron_stopping_fit/in.cascade_SiSi | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb index 3c5ebe45dd..163ff96836 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb @@ -28,11 +28,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 -thermo 10 +thermo 5 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz #dump_modify 0 first yes -run 250 +run 100 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi index 122f9ddc90..4596f51904 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi @@ -26,11 +26,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 -thermo 10 +thermo 5 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz #dump_modify 0 first yes -run 250 +run 100 From ff3637c88c325206dac2fb0ef6c3b06a05b5585f Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 16:58:14 -0600 Subject: [PATCH 09/84] Added the line: delete [] energy_coh_in --- src/USER-MISC/fix_electron_stopping_fit.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 3eade433d5..04ff969031 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -103,6 +103,7 @@ FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg FixElectronStoppingFit::~FixElectronStoppingFit() { + delete [] energy_coh_in; delete [] drag_fac_in_1; delete [] drag_fac_in_2; delete [] drag_fac_1; From 01e4f514553bf303a512d27cd0cb1629e9592c68 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 17:25:59 -0600 Subject: [PATCH 10/84] Changing atof() to utils::numeric() --- src/USER-MISC/fix_electron_stopping_fit.cpp | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 04ff969031..79160bea6f 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -73,17 +73,19 @@ FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg global_freq = 1; energy_coh_in = new double[atom->ntypes+1]; + drag_fac_in_1 = new double[atom->ntypes+1]; drag_fac_in_2 = new double[atom->ntypes+1]; for (int i = 1; i <= atom->ntypes; i++) { - energy_coh_in[i] = atof(arg[3*i]); - drag_fac_in_1[i] = atof(arg[3*i+1]); - drag_fac_in_2[i] = atof(arg[3*i+2]); + energy_coh_in[i] = utils::numeric(FLERR,arg[3*i],false,lmp); + drag_fac_in_1[i] = utils::numeric(FLERR,arg[3*i+1],false,lmp); + drag_fac_in_2[i] = utils::numeric(FLERR,arg[3*i+2],false,lmp); }; - v_min_sq = new double[atom->ntypes+1]; - v_max_sq = new double[atom->ntypes+1]; + v_min_sq = new double[atom->ntypes+1]; + v_max_sq = new double[atom->ntypes+1]; + drag_fac_1 = new double[atom->ntypes+1]; drag_fac_2 = new double[atom->ntypes+1]; From 476d58628fb0c135623230931cdf3c4b9a994207 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 17:40:54 -0600 Subject: [PATCH 11/84] Initializing variables to (nullptr) --- src/USER-MISC/fix_electron_stopping_fit.cpp | 190 ++++++++++---------- 1 file changed, 96 insertions(+), 94 deletions(-) diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 79160bea6f..24462721d3 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -63,143 +63,145 @@ static const char cite_fix_electron_stopping_fit_c[] = // --------------------------------------------------------------------- FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp,narg,arg) + Fix(lmp,narg,arg), energy_coh_in(nullptr), drag_fac_in_1(nullptr), + drag_fac_in_2(nullptr), drag_fac_1(nullptr), drag_fac_2(nullptr), + v_min_sq(nullptr), v_max_sq(nullptr) { - if (narg < 3 + 3*atom->ntypes) { - error->all(FLERR,"Incorrect number of fix electron/stopping/fit arguments"); - } - - scalar_flag = 1; - global_freq = 1; - - energy_coh_in = new double[atom->ntypes+1]; - - drag_fac_in_1 = new double[atom->ntypes+1]; - drag_fac_in_2 = new double[atom->ntypes+1]; - - for (int i = 1; i <= atom->ntypes; i++) { - energy_coh_in[i] = utils::numeric(FLERR,arg[3*i],false,lmp); - drag_fac_in_1[i] = utils::numeric(FLERR,arg[3*i+1],false,lmp); - drag_fac_in_2[i] = utils::numeric(FLERR,arg[3*i+2],false,lmp); - }; - - v_min_sq = new double[atom->ntypes+1]; - v_max_sq = new double[atom->ntypes+1]; - - drag_fac_1 = new double[atom->ntypes+1]; - drag_fac_2 = new double[atom->ntypes+1]; - - for (int i = 1; i <= atom->ntypes; i++) { - double mvv; - mvv = 2.0*energy_coh_in[i]/force->mvv2e; - - v_min_sq[i] = 1.0*mvv/atom->mass[i]; - v_max_sq[i] = 2.0*mvv/atom->mass[i]; - - drag_fac_1[i] = drag_fac_in_1[i]; - drag_fac_2[i] = drag_fac_in_2[i]; - }; + if (narg < 3 + 3*atom->ntypes) { + error->all(FLERR,"Incorrect number of fix electron/stopping/fit arguments"); + } + + scalar_flag = 1; + global_freq = 1; + + energy_coh_in = new double[atom->ntypes+1]; + + drag_fac_in_1 = new double[atom->ntypes+1]; + drag_fac_in_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + energy_coh_in[i] = utils::numeric(FLERR,arg[3*i],false,lmp); + drag_fac_in_1[i] = utils::numeric(FLERR,arg[3*i+1],false,lmp); + drag_fac_in_2[i] = utils::numeric(FLERR,arg[3*i+2],false,lmp); + }; + + v_min_sq = new double[atom->ntypes+1]; + v_max_sq = new double[atom->ntypes+1]; + + drag_fac_1 = new double[atom->ntypes+1]; + drag_fac_2 = new double[atom->ntypes+1]; + + for (int i = 1; i <= atom->ntypes; i++) { + double mvv; + mvv = 2.0*energy_coh_in[i]/force->mvv2e; + + v_min_sq[i] = 1.0*mvv/atom->mass[i]; + v_max_sq[i] = 2.0*mvv/atom->mass[i]; + + drag_fac_1[i] = drag_fac_in_1[i]; + drag_fac_2[i] = drag_fac_in_2[i]; + }; }; // --------------------------------------------------------------------- FixElectronStoppingFit::~FixElectronStoppingFit() { - delete [] energy_coh_in; - delete [] drag_fac_in_1; - delete [] drag_fac_in_2; - delete [] drag_fac_1; - delete [] drag_fac_2; - delete [] v_min_sq; - delete [] v_max_sq; + delete [] energy_coh_in; + delete [] drag_fac_in_1; + delete [] drag_fac_in_2; + delete [] drag_fac_1; + delete [] drag_fac_2; + delete [] v_min_sq; + delete [] v_max_sq; }; // --------------------------------------------------------------------- int FixElectronStoppingFit::setmask() { - int mask = 0; - mask |= POST_FORCE; - mask |= POST_FORCE_RESPA; - return mask; + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + return mask; }; // --------------------------------------------------------------------- void FixElectronStoppingFit::init() { - electronic_loss_this_node = 0.; - electronic_loss = 0.; - f_dot_v_prior = 0.; - f_dot_v_current = 0.; - last_step = update->ntimestep; + electronic_loss_this_node = 0.; + electronic_loss = 0.; + f_dot_v_prior = 0.; + f_dot_v_current = 0.; + last_step = update->ntimestep; }; // --------------------------------------------------------------------- void FixElectronStoppingFit::setup(int vflag) { - if (strcmp(update->integrate_style,"verlet") == 0) - post_force(vflag); - else { - ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); - post_force_respa(vflag,nlevels_respa-1,0); - ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); - }; + if (strcmp(update->integrate_style,"verlet") == 0) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + }; }; // --------------------------------------------------------------------- void FixElectronStoppingFit::post_force(int vflag) { - double **v = atom->v; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - - f_dot_v_current = 0.0; - for (int i = 0; i < nlocal; i++) { - double vv = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; - if (vv > v_min_sq[type[i]]) { - double gamma_x; - double gamma_y; - double gamma_z; - double v_mag = sqrt(vv); - if (vv < v_max_sq[type[i]]) { - double frac = (vv - v_min_sq[type[i]])/(v_max_sq[type[i]] - v_min_sq[type[i]]); - gamma_x = frac*(drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]); - gamma_y = frac*(drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]); - gamma_z = frac*(drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]); - } else { - gamma_x = drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]; - gamma_y = drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]; - gamma_z = drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]; - }; - f[i][0] -= gamma_x*v[i][0]; - f[i][1] -= gamma_y*v[i][1]; - f[i][2] -= gamma_z*v[i][2]; - f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; - }; - }; - this_step = update->ntimestep; - electronic_loss_this_node += (this_step - last_step)*update->dt*0.5*(f_dot_v_prior + f_dot_v_current); - last_step = this_step; - f_dot_v_prior = f_dot_v_current; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + + f_dot_v_current = 0.0; + for (int i = 0; i < nlocal; i++) { + double vv = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; + if (vv > v_min_sq[type[i]]) { + double gamma_x; + double gamma_y; + double gamma_z; + double v_mag = sqrt(vv); + if (vv < v_max_sq[type[i]]) { + double frac = (vv - v_min_sq[type[i]])/(v_max_sq[type[i]] - v_min_sq[type[i]]); + gamma_x = frac*(drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]); + gamma_y = frac*(drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]); + gamma_z = frac*(drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]); + } else { + gamma_x = drag_fac_2[type[i]]*v[i][0] + drag_fac_1[type[i]]; + gamma_y = drag_fac_2[type[i]]*v[i][1] + drag_fac_1[type[i]]; + gamma_z = drag_fac_2[type[i]]*v[i][2] + drag_fac_1[type[i]]; + }; + f[i][0] -= gamma_x*v[i][0]; + f[i][1] -= gamma_y*v[i][1]; + f[i][2] -= gamma_z*v[i][2]; + f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; + }; + }; + this_step = update->ntimestep; + electronic_loss_this_node += (this_step - last_step)*update->dt*0.5*(f_dot_v_prior + f_dot_v_current); + last_step = this_step; + f_dot_v_prior = f_dot_v_current; }; // --------------------------------------------------------------------- void FixElectronStoppingFit::post_force_respa(int vflag, int ilevel, int iloop) { - if (ilevel == nlevels_respa-1) post_force(vflag); + if (ilevel == nlevels_respa-1) post_force(vflag); }; // --------------------------------------------------------------------- double FixElectronStoppingFit::compute_scalar() { - MPI_Allreduce(&electronic_loss_this_node,&electronic_loss,1,MPI_DOUBLE,MPI_SUM,world); - return electronic_loss; + MPI_Allreduce(&electronic_loss_this_node,&electronic_loss,1,MPI_DOUBLE,MPI_SUM,world); + return electronic_loss; }; // --------------------------------------------------------------------- From f40ae1ad0c802f26080c030a98ae802c9a552e39 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 18:05:13 -0600 Subject: [PATCH 12/84] Replacing pow() with MathSpecial::square() --- src/USER-MISC/fix_electron_stopping_fit.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 24462721d3..c3513709c4 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -33,6 +33,7 @@ #include "comm.h" #include "error.h" #include "citeme.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -180,7 +181,9 @@ void FixElectronStoppingFit::post_force(int vflag) f[i][0] -= gamma_x*v[i][0]; f[i][1] -= gamma_y*v[i][1]; f[i][2] -= gamma_z*v[i][2]; - f_dot_v_current += sqrt(pow(gamma_x*v[i][0], 2.0) + pow(gamma_y*v[i][1], 2.0) + pow(gamma_z*v[i][2], 2.0))*v_mag; + f_dot_v_current += v_mag*sqrt( MathSpecial::square(gamma_x*v[i][0]) + + MathSpecial::square(gamma_y*v[i][1]) + + MathSpecial::square(gamma_z*v[i][2]) ); }; }; this_step = update->ntimestep; From 9b28280668bddc76e13c0ac22e9f21452910b6ff Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 19:27:53 -0600 Subject: [PATCH 13/84] Cleaned up the #include statements section --- src/USER-MISC/fix_electron_stopping_fit.cpp | 26 ++++++++++----------- 1 file changed, 12 insertions(+), 14 deletions(-) diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index c3513709c4..c58bffe83b 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -18,22 +18,20 @@ #include "fix_electron_stopping_fit.h" -#include "mpi.h" -#include "math.h" -#include "string.h" -#include "stdlib.h" #include "atom.h" -#include "force.h" -#include "update.h" -#include "modify.h" +#include "citeme.h" #include "compute.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "math_special.h" +#include "modify.h" #include "region.h" #include "respa.h" -#include "comm.h" -#include "error.h" -#include "citeme.h" -#include "math_special.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -41,7 +39,7 @@ using namespace FixConst; // --------------------------------------------------------------------- static const char cite_fix_electron_stopping_fit_c[] = - "fix_elec_drag command:\n\n" + "fix electron/stopping/fit command:\n\n" "@Article{Stewart2018,\n" " author = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n" " title = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n" @@ -68,6 +66,8 @@ FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg drag_fac_in_2(nullptr), drag_fac_1(nullptr), drag_fac_2(nullptr), v_min_sq(nullptr), v_max_sq(nullptr) { + if (lmp->citeme) lmp->citeme->add(cite_fix_electron_stopping_fit_c); + if (narg < 3 + 3*atom->ntypes) { error->all(FLERR,"Incorrect number of fix electron/stopping/fit arguments"); } @@ -95,10 +95,8 @@ FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg for (int i = 1; i <= atom->ntypes; i++) { double mvv; mvv = 2.0*energy_coh_in[i]/force->mvv2e; - v_min_sq[i] = 1.0*mvv/atom->mass[i]; v_max_sq[i] = 2.0*mvv/atom->mass[i]; - drag_fac_1[i] = drag_fac_in_1[i]; drag_fac_2[i] = drag_fac_in_2[i]; }; From 0511bc38e0c8080847d48b64d713dcd939a49c25 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:22:10 -0600 Subject: [PATCH 14/84] Updated 2 species example to use an existing potential, and generated new log files for each case. --- .../electron_stopping_fit/in.cascade_AlCu | 38 ++++++ .../log.18Sep2020.cascade_AlCu.intel.1 | 115 ++++++++++++++++++ .../log.18Sep2020.cascade_AlCu.intel.4 | 115 ++++++++++++++++++ .../log.18Sep2020.cascade_SiSi.intel.1 | 113 +++++++++++++++++ .../log.18Sep2020.cascade_SiSi.intel.4 | 113 +++++++++++++++++ 5 files changed, 494 insertions(+) create mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_AlCu create mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 create mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 create mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 create mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu b/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu new file mode 100644 index 0000000000..26a8852f24 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu @@ -0,0 +1,38 @@ +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 new file mode 100644 index 0000000000..942a65ea86 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 @@ -0,0 +1,115 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 +Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004 seconds + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 19 19 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 + 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 + 10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504 + 15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363 + 20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344 + 25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096 + 30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505 + 35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168 + 40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678 + 45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642 + 50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152 + 55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722 + 60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484 + 65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625 + 70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691 + 75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136 + 80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969 + 85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079 + 90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825 + 95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397 + 100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977 +Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/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 | 8.815 | 8.815 | 8.815 | 0.0 | 92.48 +Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03 +Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30 +Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03 +Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00 +Other | | 0.01456 | | | 0.15 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26825.0 ave 26825 max 26825 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2815993 +Ave neighs/atom = 87.999781 +Neighbor list builds = 5 +Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 new file mode 100644 index 0000000000..aa9d91d43d --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 @@ -0,0 +1,115 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 +Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 19 19 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 + 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 + 10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388 + 15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618 + 20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114 + 25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821 + 30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181 + 35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784 + 40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632 + 45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586 + 50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079 + 55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618 + 60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128 + 65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436 + 70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146 + 75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731 + 80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764 + 85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971 + 90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754 + 95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348 + 100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943 +Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59 +Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98 +Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23 +Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04 +Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95 +Other | | 0.004684 | | | 0.19 + +Nlocal: 8000.00 ave 8033 max 7977 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 12605.0 ave 12628 max 12572 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 703998.0 ave 706570 max 702282 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 2815992 +Ave neighs/atom = 87.999750 +Neighbor list builds = 5 +Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 new file mode 100644 index 0000000000..526d88977c --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 @@ -0,0 +1,113 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -10 10 -10 10 -10 10 +create_box 1 box +Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 64000 atoms + create_atoms CPU = 0.008 seconds + +pair_style tersoff/zbl +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 + 5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393 + 10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868 + 15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915 + 20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676 + 25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028 + 30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296 + 35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212 + 40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641 + 45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046 + 50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001 + 55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217 + 60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982 + 65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643 + 70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808 + 75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974 + 80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364 + 85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995 + 90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382 + 95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982 + 100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357 +Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms + +Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68 +Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21 +Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17 +Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02 +Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80 +Other | | 0.0229 | | | 0.11 + +Nlocal: 64000.0 ave 64000 max 64000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18341.0 ave 18341 max 18341 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1791990 +Ave neighs/atom = 27.999844 +Neighbor list builds = 7 +Dangerous builds = 2 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 new file mode 100644 index 0000000000..ed02f0edb5 --- /dev/null +++ b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 @@ -0,0 +1,113 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -10 10 -10 10 -10 10 +create_box 1 box +Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 64000 atoms + create_atoms CPU = 0.003 seconds + +pair_style tersoff/zbl +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 + 5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403 + 10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913 + 15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669 + 20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187 + 25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599 + 30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609 + 35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713 + 40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082 + 45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487 + 50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441 + 55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293 + 60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996 + 65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067 + 70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164 + 75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344 + 80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008 + 85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073 + 90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629 + 95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777 + 100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905 +Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms + +Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93 +Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27 +Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89 +Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03 +Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77 +Other | | 0.005981 | | | 0.11 + +Nlocal: 16000.0 ave 16017 max 15987 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 8044.00 ave 8058 max 8026 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 447998.0 ave 448471 max 447634 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 1791990 +Ave neighs/atom = 27.999844 +Neighbor list builds = 7 +Dangerous builds = 2 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 From 88b0963cf840f1fb6cbbfb48bbd1dccc6d66e8f8 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:24:34 -0600 Subject: [PATCH 15/84] Deleting files --- .../electron_stopping_fit/CuNb_ZL4.eam.alloy | 7008 ----------------- .../electron_stopping_fit/in.cascade_CuNb | 38 - 2 files changed, 7046 deletions(-) delete mode 100644 examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy delete mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_CuNb diff --git a/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy b/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy deleted file mode 100644 index cef9855ec0..0000000000 --- a/examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy +++ /dev/null @@ -1,7008 +0,0 @@ -#1 CuNb Potential corrected to heat of mixing in BCC and dilute FCC -#2 created by Liang Zhang on June 6th 2011 -#3 Cu-(Mishin) and Nb-(Ackland) -2 Cu Nb -5000 0.004 5000 0.0012000000000000001 5.506786 -29 63.546 3.615000 FCC --2.0090873e-7 -0.04222417997574 -0.08362811824463 -0.1242266527848 -0.16403441126959 --0.20306581317302 -0.24133507203989 -0.27885619708827 -0.3156429948529 -0.35170907169327 --0.38706783576981 -0.42173249800308 -0.45571607472598 -0.489031389963 -0.52169107611816 --0.55370757659817 -0.58509314799361 -0.61585986099171 -0.64601960277539 -0.67558407930086 --0.70456481584097 -0.7329731598543 -0.76082028306423 -0.78811718173158 -0.81487467998807 --0.84110343102932 -0.86681391849937 -0.89201645881106 -0.91672120302844 -0.94093813788077 --0.96467708776353 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-0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 -0.e-15 0.e-15 0.e-15 0.e-15 0.e-15 - diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb deleted file mode 100644 index 163ff96836..0000000000 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb +++ /dev/null @@ -1,38 +0,0 @@ -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Cu lattice with a single incident Nb atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 3.597 - -region box block -10 10 -10 10 -10 10 -create_box 2 box -create_atoms 1 box - -pair_style eam/alloy -pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb - -mass 1 63.546 -mass 2 92.90638 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -group pka id 1 -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 From 9e520b63c620c8f6b14523685fef55a8d43d1f63 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:31:33 -0600 Subject: [PATCH 16/84] Fixing text --- examples/USER/misc/electron_stopping_fit/README | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/examples/USER/misc/electron_stopping_fit/README b/examples/USER/misc/electron_stopping_fit/README index 74a47b2aa4..59d18342f7 100644 --- a/examples/USER/misc/electron_stopping_fit/README +++ b/examples/USER/misc/electron_stopping_fit/README @@ -22,11 +22,10 @@ USAGE AND INPUT: - fix_elec_drag: Calculates electronic stopping power and cumulative - energy lost to the electron gas via a quadratic - functional and applies a drag force to the classical - equations of motion for atoms moving above some - cutoff velocity. + electron/stopping/fit: Calculates electronic stopping power and + cumulative energy lost to the electron gas via a quadratic + functional and applies a drag force to the classical equations + of motion for atoms moving above some cutoff velocity. Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 From 60e237a39ffda715d8b080477e955ead6e6e11be Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:32:40 -0600 Subject: [PATCH 17/84] Fixing text --- examples/USER/misc/electron_stopping_fit/README | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/examples/USER/misc/electron_stopping_fit/README b/examples/USER/misc/electron_stopping_fit/README index 59d18342f7..a84b7fe7f5 100644 --- a/examples/USER/misc/electron_stopping_fit/README +++ b/examples/USER/misc/electron_stopping_fit/README @@ -26,13 +26,13 @@ cumulative energy lost to the electron gas via a quadratic functional and applies a drag force to the classical equations of motion for atoms moving above some cutoff velocity. - - Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - - Input : - Lower energy cutoff (Upper cutoff is assumed - to be 2x this value for truncation) - - Linear coefficient - - Quadratic coefficient (Usually taken = 0) + + Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + + Input : - Lower energy cutoff (Upper cutoff is assumed + to be 2x this value for truncation) + - Linear coefficient + - Quadratic coefficient (Usually taken = 0) // --------------------------------------------------------------------- From 1778c8230782a6058c11fcf32626a77599df0ee4 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:34:31 -0600 Subject: [PATCH 18/84] Moved electron/stopping/fit information to the exisiting electron_stopping folder --- examples/USER/misc/electron_stopping/README | 53 ++++++++ .../misc/electron_stopping/in.cascade_AlCu | 38 ++++++ .../misc/electron_stopping/in.cascade_SiSi | 36 ++++++ .../log.18Sep2020.cascade_AlCu.intel.1 | 115 ++++++++++++++++++ .../log.18Sep2020.cascade_AlCu.intel.4 | 115 ++++++++++++++++++ .../log.18Sep2020.cascade_SiSi.intel.1 | 113 +++++++++++++++++ .../log.18Sep2020.cascade_SiSi.intel.4 | 113 +++++++++++++++++ 7 files changed, 583 insertions(+) create mode 100644 examples/USER/misc/electron_stopping/README create mode 100644 examples/USER/misc/electron_stopping/in.cascade_AlCu create mode 100644 examples/USER/misc/electron_stopping/in.cascade_SiSi create mode 100644 examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 create mode 100644 examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.4 create mode 100644 examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.1 create mode 100644 examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.4 diff --git a/examples/USER/misc/electron_stopping/README b/examples/USER/misc/electron_stopping/README new file mode 100644 index 0000000000..a84b7fe7f5 --- /dev/null +++ b/examples/USER/misc/electron_stopping/README @@ -0,0 +1,53 @@ +// --------------------------------------------------------------------- + + VERSION: JULY, 2018 + +// --------------------------------------------------------------------- + + This package contains the commands necessary to calculate and apply + electronic stopping effects via an inelastic energy-loss (IEL) force. + A detailed description of this method can be found in the following + papers: + + J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, + R. Dingreville (2018) Characterizing single isolated radiation-damage + events from molecular dynamics via virtual diffraction methods. + Journal of Applied Physics, 123(16), 165902. + + C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife + (2020) Multiscale simulations of electron and ion dynamics in + self-irradiated silicon. Physical Review B, 102(2), 024107. + +// --------------------------------------------------------------------- + + USAGE AND INPUT: + + electron/stopping/fit: Calculates electronic stopping power and + cumulative energy lost to the electron gas via a quadratic + functional and applies a drag force to the classical equations + of motion for atoms moving above some cutoff velocity. + + Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + + Input : - Lower energy cutoff (Upper cutoff is assumed + to be 2x this value for truncation) + - Linear coefficient + - Quadratic coefficient (Usually taken = 0) + +// --------------------------------------------------------------------- + + AUTHOR INFORMATION: + + The primary contributors to this package are: + Stephen M. Foiles (Sandia National Laboratories) + James A. Stewart (Sandia National Laboratories) + +// --------------------------------------------------------------------- + + ACKNOWLEDGEMENTS: + + Thanks for additional contributions and development goes to: + Remi Dingreville (Sandia National Laboratories) + Elton Y. Chen (Sandia National Laboratories) + +// --------------------------------------------------------------------- diff --git a/examples/USER/misc/electron_stopping/in.cascade_AlCu b/examples/USER/misc/electron_stopping/in.cascade_AlCu new file mode 100644 index 0000000000..26a8852f24 --- /dev/null +++ b/examples/USER/misc/electron_stopping/in.cascade_AlCu @@ -0,0 +1,38 @@ +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 diff --git a/examples/USER/misc/electron_stopping/in.cascade_SiSi b/examples/USER/misc/electron_stopping/in.cascade_SiSi new file mode 100644 index 0000000000..4596f51904 --- /dev/null +++ b/examples/USER/misc/electron_stopping/in.cascade_SiSi @@ -0,0 +1,36 @@ +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 + +region box block -10 10 -10 10 -10 10 +create_box 1 box +create_atoms 1 box + +pair_style tersoff/zbl +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 diff --git a/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 new file mode 100644 index 0000000000..942a65ea86 --- /dev/null +++ b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 @@ -0,0 +1,115 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 +Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004 seconds + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 19 19 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 + 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 + 10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504 + 15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363 + 20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344 + 25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096 + 30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505 + 35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168 + 40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678 + 45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642 + 50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152 + 55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722 + 60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484 + 65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625 + 70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691 + 75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136 + 80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969 + 85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079 + 90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825 + 95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397 + 100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977 +Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/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 | 8.815 | 8.815 | 8.815 | 0.0 | 92.48 +Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03 +Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30 +Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03 +Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00 +Other | | 0.01456 | | | 0.15 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26825.0 ave 26825 max 26825 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2815993 +Ave neighs/atom = 87.999781 +Neighbor list builds = 5 +Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.4 b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.4 new file mode 100644 index 0000000000..aa9d91d43d --- /dev/null +++ b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.4 @@ -0,0 +1,115 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Al lattice with a single incident Cu atom - multiple species simulation +# *** + +units metal +boundary p p p + +lattice fcc 4.0495 +Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 + +region box block -10 10 -10 10 -10 10 +create_box 2 box +Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 + +mass 1 26.982 +mass 2 63.546 + +velocity all create 300 42534 mom yes rot yes + +set atom 1 type 2 +Setting atom values ... + 1 settings made for type +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 19 19 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 + 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 + 10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388 + 15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618 + 20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114 + 25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821 + 30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181 + 35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784 + 40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632 + 45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586 + 50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079 + 55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618 + 60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128 + 65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436 + 70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146 + 75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731 + 80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764 + 85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971 + 90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754 + 95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348 + 100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943 +Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59 +Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98 +Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23 +Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04 +Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95 +Other | | 0.004684 | | | 0.19 + +Nlocal: 8000.00 ave 8033 max 7977 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 12605.0 ave 12628 max 12572 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 703998.0 ave 706570 max 702282 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 2815992 +Ave neighs/atom = 87.999750 +Neighbor list builds = 5 +Dangerous builds = 3 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.1 b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.1 new file mode 100644 index 0000000000..526d88977c --- /dev/null +++ b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.1 @@ -0,0 +1,113 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -10 10 -10 10 -10 10 +create_box 1 box +Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 64000 atoms + create_atoms CPU = 0.008 seconds + +pair_style tersoff/zbl +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 + 5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393 + 10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868 + 15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915 + 20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676 + 25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028 + 30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296 + 35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212 + 40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641 + 45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046 + 50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001 + 55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217 + 60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982 + 65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643 + 70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808 + 75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974 + 80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364 + 85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995 + 90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382 + 95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982 + 100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357 +Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms + +Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68 +Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21 +Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17 +Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02 +Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80 +Other | | 0.0229 | | | 0.11 + +Nlocal: 64000.0 ave 64000 max 64000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18341.0 ave 18341 max 18341 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1791990 +Ave neighs/atom = 27.999844 +Neighbor list builds = 7 +Dangerous builds = 2 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.4 b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.4 new file mode 100644 index 0000000000..ed02f0edb5 --- /dev/null +++ b/examples/USER/misc/electron_stopping/log.18Sep2020.cascade_SiSi.intel.4 @@ -0,0 +1,113 @@ +LAMMPS (18 Sep 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# *** +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation +# *** + +units metal +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region box block -10 10 -10 10 -10 10 +create_box 1 box +Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 64000 atoms + create_atoms CPU = 0.003 seconds + +pair_style tersoff/zbl +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 + +mass 1 28.0855 + +velocity all create 300 42534 mom yes rot yes + +group pka id 1 +1 atoms in group pka +velocity pka set 1120 1620 400 + +fix 1 all nve +fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 +fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + +thermo 5 +thermo_style custom step dt time temp pe ke f_3 +thermo_modify lost warn flush yes + +#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/zbl, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes +Step Dt Time Temp PotEng KinEng f_3 + 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 + 5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403 + 10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913 + 15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669 + 20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187 + 25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599 + 30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609 + 35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713 + 40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082 + 45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487 + 50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441 + 55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293 + 60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996 + 65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067 + 70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164 + 75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344 + 80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008 + 85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073 + 90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629 + 95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777 + 100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905 +Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms + +Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93 +Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27 +Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89 +Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03 +Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77 +Other | | 0.005981 | | | 0.11 + +Nlocal: 16000.0 ave 16017 max 15987 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 8044.00 ave 8058 max 8026 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 447998.0 ave 448471 max 447634 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 1791990 +Ave neighs/atom = 27.999844 +Neighbor list builds = 7 +Dangerous builds = 2 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 From 0cc0d10092840f8c86116370d4fa99cceecdec98 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 20:36:29 -0600 Subject: [PATCH 19/84] Removing the electron_stopping_fit folder --- .../USER/misc/electron_stopping_fit/README | 53 -------- .../electron_stopping_fit/in.cascade_AlCu | 38 ------ .../electron_stopping_fit/in.cascade_SiSi | 36 ------ .../log.18Sep2020.cascade_AlCu.intel.1 | 115 ------------------ .../log.18Sep2020.cascade_AlCu.intel.4 | 115 ------------------ .../log.18Sep2020.cascade_SiSi.intel.1 | 113 ----------------- .../log.18Sep2020.cascade_SiSi.intel.4 | 113 ----------------- 7 files changed, 583 deletions(-) delete mode 100644 examples/USER/misc/electron_stopping_fit/README delete mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_AlCu delete mode 100644 examples/USER/misc/electron_stopping_fit/in.cascade_SiSi delete mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 delete mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 delete mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 delete mode 100644 examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 diff --git a/examples/USER/misc/electron_stopping_fit/README b/examples/USER/misc/electron_stopping_fit/README deleted file mode 100644 index a84b7fe7f5..0000000000 --- a/examples/USER/misc/electron_stopping_fit/README +++ /dev/null @@ -1,53 +0,0 @@ -// --------------------------------------------------------------------- - - VERSION: JULY, 2018 - -// --------------------------------------------------------------------- - - This package contains the commands necessary to calculate and apply - electronic stopping effects via an inelastic energy-loss (IEL) force. - A detailed description of this method can be found in the following - papers: - - J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, - R. Dingreville (2018) Characterizing single isolated radiation-damage - events from molecular dynamics via virtual diffraction methods. - Journal of Applied Physics, 123(16), 165902. - - C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife - (2020) Multiscale simulations of electron and ion dynamics in - self-irradiated silicon. Physical Review B, 102(2), 024107. - -// --------------------------------------------------------------------- - - USAGE AND INPUT: - - electron/stopping/fit: Calculates electronic stopping power and - cumulative energy lost to the electron gas via a quadratic - functional and applies a drag force to the classical equations - of motion for atoms moving above some cutoff velocity. - - Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - - Input : - Lower energy cutoff (Upper cutoff is assumed - to be 2x this value for truncation) - - Linear coefficient - - Quadratic coefficient (Usually taken = 0) - -// --------------------------------------------------------------------- - - AUTHOR INFORMATION: - - The primary contributors to this package are: - Stephen M. Foiles (Sandia National Laboratories) - James A. Stewart (Sandia National Laboratories) - -// --------------------------------------------------------------------- - - ACKNOWLEDGEMENTS: - - Thanks for additional contributions and development goes to: - Remi Dingreville (Sandia National Laboratories) - Elton Y. Chen (Sandia National Laboratories) - -// --------------------------------------------------------------------- diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu b/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu deleted file mode 100644 index 26a8852f24..0000000000 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_AlCu +++ /dev/null @@ -1,38 +0,0 @@ -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Al lattice with a single incident Cu atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 4.0495 - -region box block -10 10 -10 10 -10 10 -create_box 2 box -create_atoms 1 box - -pair_style eam/alloy -pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu - -mass 1 26.982 -mass 2 63.546 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -group pka id 1 -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi deleted file mode 100644 index 4596f51904..0000000000 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi +++ /dev/null @@ -1,36 +0,0 @@ -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 - -region box block -10 10 -10 10 -10 10 -create_box 1 box -create_atoms 1 box - -pair_style tersoff/zbl -pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 deleted file mode 100644 index 942a65ea86..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.1 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Al lattice with a single incident Cu atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 4.0495 -Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 - -region box block -10 10 -10 10 -10 10 -create_box 2 box -Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.004 seconds - -pair_style eam/alloy -pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu -Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 - -mass 1 26.982 -mass 2 63.546 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -Setting atom values ... - 1 settings made for type -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.6825 - ghost atom cutoff = 8.6825 - binsize = 4.34125, bins = 19 19 19 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 - 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 - 10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504 - 15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363 - 20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344 - 25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096 - 30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505 - 35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168 - 40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678 - 45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642 - 50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152 - 55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722 - 60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484 - 65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625 - 70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691 - 75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136 - 80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969 - 85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079 - 90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825 - 95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397 - 100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977 -Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms - -Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/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 | 8.815 | 8.815 | 8.815 | 0.0 | 92.48 -Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03 -Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30 -Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03 -Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00 -Other | | 0.01456 | | | 0.15 - -Nlocal: 32000.0 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 26825.0 ave 26825 max 26825 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2815993 -Ave neighs/atom = 87.999781 -Neighbor list builds = 5 -Dangerous builds = 3 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:09 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 deleted file mode 100644 index aa9d91d43d..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_AlCu.intel.4 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Al lattice with a single incident Cu atom - multiple species simulation -# *** - -units metal -boundary p p p - -lattice fcc 4.0495 -Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000 - -region box block -10 10 -10 10 -10 10 -create_box 2 box -Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.001 seconds - -pair_style eam/alloy -pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu -Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01 - -mass 1 26.982 -mass 2 63.546 - -velocity all create 300 42534 mom yes rot yes - -set atom 1 type 2 -Setting atom values ... - 1 settings made for type -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.6825 - ghost atom cutoff = 8.6825 - binsize = 4.34125, bins = 19 19 19 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 53029.167 -106186.96 219339 0 - 5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257 - 10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388 - 15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618 - 20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114 - 25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821 - 30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181 - 35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784 - 40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632 - 45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586 - 50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079 - 55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618 - 60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128 - 65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436 - 70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146 - 75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731 - 80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764 - 85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971 - 90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754 - 95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348 - 100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943 -Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms - -Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59 -Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98 -Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23 -Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04 -Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95 -Other | | 0.004684 | | | 0.19 - -Nlocal: 8000.00 ave 8033 max 7977 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Nghost: 12605.0 ave 12628 max 12572 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 703998.0 ave 706570 max 702282 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 2815992 -Ave neighs/atom = 87.999750 -Neighbor list builds = 5 -Dangerous builds = 3 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 deleted file mode 100644 index 526d88977c..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.1 +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 - -region box block -10 10 -10 10 -10 10 -create_box 1 box -Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 64000 atoms - create_atoms CPU = 0.008 seconds - -pair_style tersoff/zbl -pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si -Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5 - ghost atom cutoff = 5 - binsize = 2.5, bins = 44 44 44 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/zbl, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 - 5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393 - 10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868 - 15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915 - 20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676 - 25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028 - 30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296 - 35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212 - 40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641 - 45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046 - 50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001 - 55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217 - 60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982 - 65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643 - 70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808 - 75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974 - 80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364 - 85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995 - 90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382 - 95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982 - 100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357 -Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms - -Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68 -Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21 -Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17 -Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02 -Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80 -Other | | 0.0229 | | | 0.11 - -Nlocal: 64000.0 ave 64000 max 64000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 18341.0 ave 18341 max 18341 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1791990 -Ave neighs/atom = 27.999844 -Neighbor list builds = 7 -Dangerous builds = 2 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:20 diff --git a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 b/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 deleted file mode 100644 index ed02f0edb5..0000000000 --- a/examples/USER/misc/electron_stopping_fit/log.18Sep2020.cascade_SiSi.intel.4 +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (18 Sep 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# *** -# Example input for including electronic stopping effects using fix electron/stopping/fit -# Si lattice with one primary knock-on atom (PKA) - single species simulation -# *** - -units metal -boundary p p p - -lattice diamond 5.431 -Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 - -region box block -10 10 -10 10 -10 10 -create_box 1 box -Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 64000 atoms - create_atoms CPU = 0.003 seconds - -pair_style tersoff/zbl -pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si -Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 - -mass 1 28.0855 - -velocity all create 300 42534 mom yes rot yes - -group pka id 1 -1 atoms in group pka -velocity pka set 1120 1620 400 - -fix 1 all nve -fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 -fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - -thermo 5 -thermo_style custom step dt time temp pe ke f_3 -thermo_modify lost warn flush yes - -#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz -#dump_modify 0 first yes - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5 - ghost atom cutoff = 5 - binsize = 2.5, bins = 44 44 44 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/zbl, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes -Step Dt Time Temp PotEng KinEng f_3 - 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 - 5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403 - 10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913 - 15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669 - 20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187 - 25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599 - 30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609 - 35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713 - 40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082 - 45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487 - 50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441 - 55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293 - 60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996 - 65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067 - 70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164 - 75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344 - 80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008 - 85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073 - 90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629 - 95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777 - 100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905 -Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms - -Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93 -Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27 -Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89 -Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03 -Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77 -Other | | 0.005981 | | | 0.11 - -Nlocal: 16000.0 ave 16017 max 15987 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Nghost: 8044.00 ave 8058 max 8026 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 447998.0 ave 448471 max 447634 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 1791990 -Ave neighs/atom = 27.999844 -Neighbor list builds = 7 -Dangerous builds = 2 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 From 6df9006689806f3a6c20f62d37ad1580ca3a8e7d Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 10:54:43 +0200 Subject: [PATCH 20/84] Add files via upload source code for gaussian bond_style --- src/USER-MISC/bond_gaussian.cpp | 287 ++++++++++++++++++++++++++++++++ src/USER-MISC/bond_gaussian.h | 58 +++++++ 2 files changed, 345 insertions(+) create mode 100644 src/USER-MISC/bond_gaussian.cpp create mode 100644 src/USER-MISC/bond_gaussian.h diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp new file mode 100644 index 0000000000..17c6fcb17e --- /dev/null +++ b/src/USER-MISC/bond_gaussian.cpp @@ -0,0 +1,287 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "bond_gaussian.h" + +#include +#include +#include "atom.h" +#include "neighbor.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +BondGaussian::BondGaussian(LAMMPS *lmp) : Bond(lmp) +{ + reinitflag = 1; +} + +/* ---------------------------------------------------------------------- */ + +BondGaussian::~BondGaussian() +{ + if (allocated && !copymode) { + memory->destroy(setflag); + memory->destroy(nterms); + memory->destroy(bond_temperature); + for (int i = 1; i <= atom->nbondtypes; i++) { + if (alpha[i]) delete [] alpha[i]; + if (width[i]) delete [] width[i]; + if (r0[i]) delete [] r0[i]; + } + delete [] alpha; + delete [] width; + delete [] r0; + } +} + +/* ---------------------------------------------------------------------- */ + +void BondGaussian::compute(int eflag, int vflag) +{ + int i1,i2,n,type; + double delx,dely,delz,ebond,fbond; + double rsq,r,dr; + double prefactor, exponent, g_i, sum_g_i, sum_numerator; + + ebond = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nbondlist; n++) { + i1 = bondlist[n][0]; + i2 = bondlist[n][1]; + type = bondlist[n][2]; + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + + rsq = delx*delx + dely*dely + delz*delz; + r = sqrt(rsq); + + sum_g_i = 0.0; + sum_numerator = 0.0; + for (int i = 0; i < nterms[type]; i++) { + dr = r - this->r0[type][i]; + prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); + exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); + g_i = prefactor*exp(exponent); + sum_g_i += g_i; + sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]); + } + + // force & energy + if (sum_g_i < SMALL) sum_g_i = SMALL; + + if (r > 0.0) fbond = -4.0*(force->boltz*bond_temperature[type])*(sum_numerator/sum_g_i)/r; + else fbond = 0.0; + + if (eflag) ebond = -(force->boltz*bond_temperature[type])*log(sum_g_i); + + // apply force to each of 2 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += delx*fbond; + f[i1][1] += dely*fbond; + f[i1][2] += delz*fbond; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= delx*fbond; + f[i2][1] -= dely*fbond; + f[i2][2] -= delz*fbond; + } + + if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + } +} + +/* ---------------------------------------------------------------------- */ + +void BondGaussian::allocate() +{ + allocated = 1; + int n = atom->nbondtypes; + + memory->create(nterms,n+1,"bond:nterms"); + memory->create(bond_temperature,n+1,"bond:bond_temperature"); + + alpha = new double *[n+1]; + width = new double *[n+1]; + r0 = new double *[n+1]; + for (int i = 1; i <= n; i++) { + alpha[i] = 0; + width[i] = 0; + r0[i] = 0; + } + + memory->create(setflag,n+1,"bond:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +void BondGaussian::coeff(int narg, char **arg) +{ + if (narg < 6) error->all(FLERR,"Incorrect args for bond coefficients"); + + int ilo,ihi; + utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + + double bond_temp_one = utils::numeric(FLERR,arg[1],false,lmp); + int n = utils::inumeric(FLERR,arg[2],false,lmp); + if (narg != 3*n + 3) + error->all(FLERR,"Incorrect args for bond coefficients"); + + if (!allocated) allocate(); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + bond_temperature[i] = bond_temp_one; + nterms[i] = n; + alpha[i] = new double [n]; + width[i] = new double [n]; + r0[i] = new double [n]; + for (int j = 0; j < n; j++ ) { + alpha[i][j] = utils::numeric(FLERR,arg[3+3*j],false,lmp); + width[i][j] = utils::numeric(FLERR,arg[4+3*j],false,lmp); + r0[i][j] = utils::numeric(FLERR,arg[5+3*j],false,lmp); + setflag[i] = 1; + } + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); +} + +/* ---------------------------------------------------------------------- + return an equilbrium bond length +------------------------------------------------------------------------- */ + +double BondGaussian::equilibrium_distance(int i) +{ + return r0[i][0]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void BondGaussian::write_restart(FILE *fp) +{ + fwrite(&bond_temperature[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&nterms[1],sizeof(int),atom->nbondtypes,fp); + for(int i = 1; i <= atom->nbondtypes; i++) { + fwrite(alpha[i],sizeof(double),nterms[i],fp); + fwrite(width[i],sizeof(double),nterms[i],fp); + fwrite(r0[i],sizeof(double),nterms[i],fp); + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void BondGaussian::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + utils::sfread(FLERR,&bond_temperature[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR,&nterms[1],sizeof(int),atom->nbondtypes,fp,nullptr,error); + } + MPI_Bcast(&bond_temperature[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&nterms[1],atom->nbondtypes,MPI_INT,0,world); + + // allocate + for(int i = 1; i <= atom->nbondtypes; i++) { + alpha[i] = new double [nterms[i]]; + width[i] = new double [nterms[i]]; + r0[i] = new double [nterms[i]]; + } + + if (comm->me == 0) { + for(int i = 1; i <= atom->nbondtypes; i++) { + utils::sfread(FLERR,alpha[i],sizeof(double),nterms[i],fp,nullptr,error); + utils::sfread(FLERR,width[i],sizeof(double),nterms[i],fp,nullptr,error); + utils::sfread(FLERR,r0[i],sizeof(double),nterms[i],fp,nullptr,error); + } + } + + for(int i = 1; i <= atom->nbondtypes; i++) { + MPI_Bcast(alpha[i],nterms[i],MPI_DOUBLE,0,world); + MPI_Bcast(width[i],nterms[i],MPI_DOUBLE,0,world); + MPI_Bcast(r0[i],nterms[i],MPI_DOUBLE,0,world); + } + + for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void BondGaussian::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nbondtypes; i++) { + fprintf(fp,"%d %g %d",i,bond_temperature[i],nterms[i]); + for (int j = 0; j < nterms[i]; j++) { + fprintf(fp," %g %g %g",alpha[i][j],width[i][j],r0[i][j]); + } + fprintf(fp, "\n"); + } +} + +/* ---------------------------------------------------------------------- */ + +double BondGaussian::single(int type, double rsq, int /*i*/, int /*j*/, + double &fforce) +{ + double r = sqrt(rsq); + fforce = 0; + + double sum_g_i = 0.0; + double sum_numerator = 0.0; + for (int i = 0; i < nterms[type]; i++) { + double dr = r - this->r0[type][i]; + double prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); + double exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); + double g_i = prefactor*exp(exponent); + sum_g_i += g_i; + sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]); + } + + if (r > 0.0) fforce = -4.0*(force->boltz*bond_temperature[type])*(sum_numerator/sum_g_i)/r; + + return -(force->boltz*bond_temperature[type])*log(sum_g_i); +} + diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h new file mode 100644 index 0000000000..6fb587ff2b --- /dev/null +++ b/src/USER-MISC/bond_gaussian.h @@ -0,0 +1,58 @@ +/* -*- 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 BOND_CLASS + +BondStyle(gaussian,BondGaussian) + +#else + +#ifndef LMP_BOND_GAUSSIAN_H +#define LMP_BOND_GAUSSIAN_H + +#include "bond.h" + +namespace LAMMPS_NS { + +class BondGaussian : public Bond { + public: + BondGaussian(class LAMMPS *); + virtual ~BondGaussian(); + virtual void compute(int, int); + virtual void coeff(int, char **); + double equilibrium_distance(int); + void write_restart(FILE *); + virtual void read_restart(FILE *); + void write_data(FILE *); + double single(int, double, int, int, double &); + + protected: + int *nterms; + double *bond_temperature; + double **alpha,**width,**r0; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ From c0fde537eb249343fe11f0ef5ad4314052163f93 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 10:55:27 +0200 Subject: [PATCH 21/84] Add files via upload documentation file for gaussian bond_style --- doc/src/bond_gaussian.rst | 62 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 62 insertions(+) create mode 100644 doc/src/bond_gaussian.rst diff --git a/doc/src/bond_gaussian.rst b/doc/src/bond_gaussian.rst new file mode 100644 index 0000000000..affc39bc43 --- /dev/null +++ b/doc/src/bond_gaussian.rst @@ -0,0 +1,62 @@ +.. index:: bond_style gaussian + +bond_style gaussian command +================================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + bond_style gaussian + +Examples +"""""""" + +.. code-block:: LAMMPS + + bond_style gaussian + bond_coeff 1 300.0 2 0.0128 0.375 3.37 0.0730 0.148 3.63 + +Description +""""""""""" + +The *gaussian* bond style uses the potential: + +.. math:: + + E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(r-r_{i})^2}{w_i^2})\right) \right) + +The following coefficients must be defined for each bond type via the +:doc:`bond_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: + +* T temperature at which the potential was derived +* :math:`n` (integer >=1) +* :math:`A_1` (-) +* :math:`w_1` (-) +* :math:`r_1` (length) +* ... +* :math:`A_n` (-) +* :math:`w_n` (-) +* :math:`r_n` (length) + + +Restrictions +"""""""""""" + +This bond style can only be used if LAMMPS was built with the +USER-MISC package. See the :doc:`Build package ` doc +page for more info. + +Related commands +"""""""""""""""" + +:doc:`bond_coeff ` + +Default +""""""" + +none + From f545b297b4187c1fc64e1f616a07405790f77b21 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 10:57:12 +0200 Subject: [PATCH 22/84] Update bond_style.rst --- doc/src/bond_style.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index 64fdeb95c9..e302ea792d 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -87,6 +87,7 @@ accelerated styles exist. * :doc:`class2 ` - COMPASS (class 2) bond * :doc:`fene ` - FENE (finite-extensible non-linear elastic) bond * :doc:`fene/expand ` - FENE bonds with variable size particles +* :doc:`gaussian ` - multicentered Gaussian-based bond potential * :doc:`gromos ` - GROMOS force field bond * :doc:`harmonic ` - harmonic bond * :doc:`harmonic/shift ` - shifted harmonic bond From 461f1001f983dabc6b6d2872231b80b14c35e7d7 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 11:00:11 +0200 Subject: [PATCH 23/84] Update Commands_bond.rst --- doc/src/Commands_bond.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index dd56938773..24dc39aa3c 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -35,6 +35,7 @@ OPT. * :doc:`class2 (ko) ` * :doc:`fene (iko) ` * :doc:`fene/expand (o) ` + * :doc:`gaussian ` * :doc:`gromos (o) ` * :doc:`harmonic (iko) ` * :doc:`harmonic/shift (o) ` From 4e728ca81f6a4019668c37a0c8550a39eb02560e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 11:07:20 +0200 Subject: [PATCH 24/84] Update bond_gaussian.cpp deleting white spaces --- src/USER-MISC/bond_gaussian.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp index 17c6fcb17e..464738a10e 100644 --- a/src/USER-MISC/bond_gaussian.cpp +++ b/src/USER-MISC/bond_gaussian.cpp @@ -161,9 +161,9 @@ void BondGaussian::coeff(int narg, char **arg) int n = utils::inumeric(FLERR,arg[2],false,lmp); if (narg != 3*n + 3) error->all(FLERR,"Incorrect args for bond coefficients"); - + if (!allocated) allocate(); - + int count = 0; for (int i = ilo; i <= ihi; i++) { bond_temperature[i] = bond_temp_one; @@ -241,7 +241,7 @@ void BondGaussian::read_restart(FILE *fp) MPI_Bcast(alpha[i],nterms[i],MPI_DOUBLE,0,world); MPI_Bcast(width[i],nterms[i],MPI_DOUBLE,0,world); MPI_Bcast(r0[i],nterms[i],MPI_DOUBLE,0,world); - } + } for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } From 91bf2e5983897b05cb523e61431790c279fa7319 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 22 Oct 2020 11:32:44 +0200 Subject: [PATCH 25/84] Update README --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index f98268762f..2deeac53d1 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -26,6 +26,7 @@ angle_style dipole, Mario Orsi, orsimario at gmail.com, 10 Jan 12 angle_style quartic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 +bond_style gaussian, Evangelos Voyiatzis, evoyiatzis at gmail.com, 22 Oct 2020 bond_style special, David Nicholson, davidanich at gmail.com, 31 Jan 2020 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 From 6c020f4cfab3c017a4345c4128c9a8973d75d19c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 23 Oct 2020 09:20:59 +0200 Subject: [PATCH 26/84] Update bond_gaussian.cpp removing "this->" construct from source file --- src/USER-MISC/bond_gaussian.cpp | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp index 464738a10e..b1e9d3d66b 100644 --- a/src/USER-MISC/bond_gaussian.cpp +++ b/src/USER-MISC/bond_gaussian.cpp @@ -89,12 +89,12 @@ void BondGaussian::compute(int eflag, int vflag) sum_g_i = 0.0; sum_numerator = 0.0; for (int i = 0; i < nterms[type]; i++) { - dr = r - this->r0[type][i]; - prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); - exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); + dr = r - r0[type][i]; + prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2))); + exponent = -2*dr*dr/(width[type][i]*width[type][i]); g_i = prefactor*exp(exponent); sum_g_i += g_i; - sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]); + sum_numerator += g_i*dr/(width[type][i]*width[type][i]); } // force & energy @@ -272,14 +272,15 @@ double BondGaussian::single(int type, double rsq, int /*i*/, int /*j*/, double sum_g_i = 0.0; double sum_numerator = 0.0; for (int i = 0; i < nterms[type]; i++) { - double dr = r - this->r0[type][i]; - double prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); - double exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); + double dr = r - r0[type][i]; + double prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2))); + double exponent = -2*dr*dr/(width[type][i]*width[type][i]); double g_i = prefactor*exp(exponent); sum_g_i += g_i; - sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]); + sum_numerator += g_i*dr/(width[type][i]*width[type][i]); } + if (sum_g_i < SMALL) sum_g_i = SMALL; if (r > 0.0) fforce = -4.0*(force->boltz*bond_temperature[type])*(sum_numerator/sum_g_i)/r; return -(force->boltz*bond_temperature[type])*log(sum_g_i); From 6517e97bedbe2baa51a28334ba352e0d0e4545ea Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 17:22:07 +0200 Subject: [PATCH 27/84] Update bond_gaussian.rst --- doc/src/bond_gaussian.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/src/bond_gaussian.rst b/doc/src/bond_gaussian.rst index affc39bc43..f23d3eabdc 100644 --- a/doc/src/bond_gaussian.rst +++ b/doc/src/bond_gaussian.rst @@ -27,6 +27,9 @@ The *gaussian* bond style uses the potential: E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(r-r_{i})^2}{w_i^2})\right) \right) +This analytical form is a suitable potential for obtaining +mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) + The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read_data ` @@ -60,3 +63,8 @@ Default none +---------- + +.. _Milano0: + +**(Milano)** G. Milano, S. Goudeau, F. Müller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). From f6d0f47ba0972abd4b387f7ea2be98656402ba31 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 17:27:39 +0200 Subject: [PATCH 28/84] Update bond_gaussian.rst --- doc/src/bond_gaussian.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/bond_gaussian.rst b/doc/src/bond_gaussian.rst index f23d3eabdc..16aafd1dd6 100644 --- a/doc/src/bond_gaussian.rst +++ b/doc/src/bond_gaussian.rst @@ -28,7 +28,7 @@ The *gaussian* bond style uses the potential: E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(r-r_{i})^2}{w_i^2})\right) \right) This analytical form is a suitable potential for obtaining -mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) +mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in From e66b1bf3fc2dfd1a2d3ffded32dadaaf37ec51f0 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 17:32:21 +0200 Subject: [PATCH 29/84] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3ef0b904eb..5c9829a9b0 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1124,6 +1124,7 @@ Goldfarb Gonzalez-Melchor googlemail Gordan +Goudeau GPa gpu gpuID @@ -1882,6 +1883,7 @@ mie Mie Mij Mikami +Milano Militzer Minary mincap @@ -2004,6 +2006,7 @@ muVT mux muy muz +Müller-Plathe mv mV Mvapich From e35c6cb19b2f8b8b4d82e51943c7e705bf5b2a3d Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 17:42:14 +0200 Subject: [PATCH 30/84] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5c9829a9b0..500cb6200c 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2455,6 +2455,7 @@ polydispersity polyelectrolyte polyhedra polymorphism +Polym popen Popov popstore @@ -2787,6 +2788,7 @@ Schulten Schunk Schuring Schwen +Sci screenshot screenshots Scripps From 83d7f7b70d9de2d395327f5cbef35c0da4ba05ff Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 17:53:34 +0200 Subject: [PATCH 31/84] 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 500cb6200c..8a7bec4dba 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1986,6 +1986,7 @@ multi multibody Multibody multicenter +multicentered multicmd multicomponent multicore From 4fd5f4d9a6efe1abdccb8f1bdc419b240320a53e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 18:03:40 +0200 Subject: [PATCH 32/84] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8a7bec4dba..279b5b3b70 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2007,7 +2007,7 @@ muVT mux muy muz -Müller-Plathe +Müller mv mV Mvapich From cafe9c35007066baa5f73ef7ca1f1ea44f4c2894 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 2 Nov 2020 14:52:46 +0100 Subject: [PATCH 33/84] source files for gaussian angle_style --- src/USER-MISC/angle_gaussian.cpp | 345 +++++++++++++++++++++++++++++++ src/USER-MISC/angle_gaussian.h | 58 ++++++ 2 files changed, 403 insertions(+) create mode 100644 src/USER-MISC/angle_gaussian.cpp create mode 100644 src/USER-MISC/angle_gaussian.h diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp new file mode 100644 index 0000000000..640be38433 --- /dev/null +++ b/src/USER-MISC/angle_gaussian.cpp @@ -0,0 +1,345 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "angle_gaussian.h" + +#include +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMAL 0.001 +#define SMALL 1.0e-8 + +/* ---------------------------------------------------------------------- */ + +AngleGaussian::AngleGaussian(LAMMPS *lmp) : Angle(lmp) +{ +} + +/* ---------------------------------------------------------------------- */ + +AngleGaussian::~AngleGaussian() +{ + if (allocated && !copymode) { + memory->destroy(setflag); + memory->destroy(nterms); + memory->destroy(angle_temperature); + for (int i = 1; i <= atom->nangletypes; i++) { + if (alpha[i]) delete [] alpha[i]; + if (width[i]) delete [] width[i]; + if (theta0[i]) delete [] theta0[i]; + } + delete [] alpha; + delete [] width; + delete [] theta0; + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleGaussian::compute(int eflag, int vflag) +{ + int i1,i2,i3,n,type; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double dtheta,tk; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; + double prefactor, exponent, g_i, sum_g_i, sum_numerator; + + eangle = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // angle (cos and sin) + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + 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 < SMAL) s = SMAL; + s = 1.0/s; + + // force & energy + double theta = acos(c); + + sum_g_i = 0.0; + sum_numerator = 0.0; + for (int i = 0; i < nterms[type]; i++) { + dtheta = theta - theta0[type][i]; + prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2))); + exponent = -2*dtheta*dtheta/(width[type][i]*width[type][i]); + g_i = prefactor*exp(exponent); + sum_g_i += g_i; + sum_numerator += g_i*dtheta/(width[type][i]*width[type][i]); + } + + if (sum_g_i < SMALL) sum_g_i = SMALL; + if (eflag) eangle = -(force->boltz*angle_temperature[type])*log(sum_g_i); + + // I should check about the sign of this expression + a = -4.0*(force->boltz*angle_temperature[type])*(sum_numerator/sum_g_i)*s; + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleGaussian::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(nterms,n+1,"angle:nterms"); + memory->create(angle_temperature,n+1,"angle:angle_temperature"); + + alpha = new double *[n+1]; + width = new double *[n+1]; + theta0 = new double *[n+1]; + for (int i = 1; i <= n; i++) { + alpha[i] = 0; + width[i] = 0; + theta0[i] = 0; + } + + memory->create(setflag,n+1,"angle:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +void AngleGaussian::coeff(int narg, char **arg) +{ + if (narg < 6) error->all(FLERR,"Incorrect args for angle coefficients"); + + int ilo,ihi; + utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + + double angle_temperature_one = utils::numeric(FLERR,arg[1],false,lmp); + int n = utils::inumeric(FLERR,arg[2],false,lmp); + if (narg != 3*n + 3) + error->all(FLERR,"Incorrect args for angle coefficients"); + + if (!allocated) allocate(); + + // convert theta0 from degrees to radians + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + angle_temperature[i] = angle_temperature_one; + nterms[i] = n; + alpha[i] = new double [n]; + width[i] = new double [n]; + theta0[i] = new double [n]; + for (int j = 0; j < n; j++ ) { + alpha[i][j] = utils::numeric(FLERR,arg[3+3*j],false,lmp); + width[i][j] = utils::numeric(FLERR,arg[4+3*j],false,lmp); + theta0[i][j] = utils::numeric(FLERR,arg[5+3*j],false,lmp)* MY_PI / 180.0; + setflag[i] = 1; + } + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); +} + +/* ---------------------------------------------------------------------- */ + +double AngleGaussian::equilibrium_angle(int i) +{ + return theta0[i][0]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleGaussian::write_restart(FILE *fp) +{ + fwrite(&angle_temperature[1],sizeof(double),atom->nangletypes,fp); + fwrite(&nterms[1],sizeof(int),atom->nangletypes,fp); + for(int i = 1; i <= atom->nangletypes; i++) { + fwrite(alpha[i],sizeof(double),nterms[i],fp); + fwrite(width[i],sizeof(double),nterms[i],fp); + fwrite(theta0[i],sizeof(double),nterms[i],fp); + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleGaussian::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + utils::sfread(FLERR,&angle_temperature[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR,&nterms[1],sizeof(int),atom->nangletypes,fp,nullptr,error); + } + MPI_Bcast(&angle_temperature[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&nterms[1],atom->nangletypes,MPI_INT,0,world); + + // allocate + for(int i = 1; i <= atom->nangletypes; i++) { + alpha[i] = new double [nterms[i]]; + width[i] = new double [nterms[i]]; + theta0[i] = new double [nterms[i]]; + } + + if (comm->me == 0) { + for(int i = 1; i <= atom->nangletypes; i++) { + utils::sfread(FLERR,alpha[i],sizeof(double),nterms[i],fp,nullptr,error); + utils::sfread(FLERR,width[i],sizeof(double),nterms[i],fp,nullptr,error); + utils::sfread(FLERR,theta0[i],sizeof(double),nterms[i],fp,nullptr,error); + } + } + + for(int i = 1; i <= atom->nangletypes; i++) { + MPI_Bcast(alpha[i],nterms[i],MPI_DOUBLE,0,world); + MPI_Bcast(width[i],nterms[i],MPI_DOUBLE,0,world); + MPI_Bcast(theta0[i],nterms[i],MPI_DOUBLE,0,world); + } + + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleGaussian::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) { + fprintf(fp,"%d %g %d",i,angle_temperature[i],nterms[i]); + for (int j = 0; j < nterms[i]; j++) { + fprintf(fp," %g %g %g",alpha[i][j],width[i][j],(theta0[i][j]/MY_PI)*180.0); + } + fprintf(fp, "\n"); + } + +} + +/* ---------------------------------------------------------------------- */ + +double AngleGaussian::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + double theta = acos(c) ; + + double sum_g_i = 0.0; + double sum_numerator = 0.0; + for (int i = 0; i < nterms[type]; i++) { + double dtheta = theta - theta0[type][i]; + double prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2))); + double exponent = -2*dtheta*dtheta/(width[type][i]*width[type][i]); + double g_i = prefactor*exp(exponent); + sum_g_i += g_i; + } + + if (sum_g_i < SMALL) sum_g_i = SMALL; + return -(force->boltz*angle_temperature[type])*log(sum_g_i); +} diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h new file mode 100644 index 0000000000..cd97d62670 --- /dev/null +++ b/src/USER-MISC/angle_gaussian.h @@ -0,0 +1,58 @@ +/* -*- 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 ANGLE_CLASS + +AngleStyle(gaussian,AngleGaussian) + +#else + +#ifndef LMP_ANGLE_GAUSSIAN_H +#define LMP_ANGLE_GAUSSIAN_H + +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleGaussian : public Angle { + public: + AngleGaussian(class LAMMPS *); + virtual ~AngleGaussian(); + virtual void compute(int, int); + virtual void coeff(int, char **); + double equilibrium_angle(int); + void write_restart(FILE *); + virtual void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + int *nterms; + double *angle_temperature; + double **alpha,**width,**theta0; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ From 64c5286401a0b4105d8c7cfc97da24db1f5d21a2 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 2 Nov 2020 15:00:45 +0100 Subject: [PATCH 34/84] Update angle_style.rst --- doc/src/angle_style.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst index 91232a6b6c..540d15fee2 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -87,6 +87,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`dipole ` - angle that controls orientation of a point dipole * :doc:`fourier ` - angle with multiple cosine terms * :doc:`fourier/simple ` - angle with a single cosine term +* :doc:`gaussian ` - multicentered Gaussian-based angle potential * :doc:`harmonic ` - harmonic angle * :doc:`mm3 ` - anharmonic angle * :doc:`quartic ` - angle with cubic and quartic terms From 2a672b638ce20a4719719bbe94bf91acf087f983 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 2 Nov 2020 15:04:09 +0100 Subject: [PATCH 35/84] Update Commands_bond.rst --- doc/src/Commands_bond.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 24dc39aa3c..a826228219 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -85,6 +85,7 @@ OPT. * :doc:`dipole (o) ` * :doc:`fourier (o) ` * :doc:`fourier/simple (o) ` + * :doc:`gaussian ` - multicentered Gaussian-based angle potential * :doc:`harmonic (iko) ` * :doc:`mm3 ` * :doc:`quartic (o) ` From b6c498574563ff05f6b4c3f890ab145a21ab8027 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 2 Nov 2020 15:11:19 +0100 Subject: [PATCH 36/84] short documentation file for the angle gaussian --- doc/src/angle_gaussian.rst | 69 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) create mode 100644 doc/src/angle_gaussian.rst diff --git a/doc/src/angle_gaussian.rst b/doc/src/angle_gaussian.rst new file mode 100644 index 0000000000..5b16670a47 --- /dev/null +++ b/doc/src/angle_gaussian.rst @@ -0,0 +1,69 @@ +.. index:: angle_style gaussian + +angle_style gaussian command +================================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + angle_style gaussian + +Examples +"""""""" + +.. code-block:: LAMMPS + + angle_style gaussian + angle_coeff 1 300.0 2 0.0128 0.375 80.0 0.0730 0.148 123.0 + +Description +""""""""""" + +The *gaussian* angle style uses the potential: + +.. math:: + + E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(\theta-\theta_{i})^2}{w_i^2})\right) \right) + +This analytical form is a suitable potential for obtaining +mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) ` +The following coefficients must be defined for each angle type via the +:doc:`angle_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: + +* T temperature at which the potential was derived +* :math:`n` (integer >=1) +* :math:`A_1` (-) +* :math:`w_1` (-) +* :math:`\theta_1` (degrees) +* ... +* :math:`A_n` (-) +* :math:`w_n` (-) +* :math:`\theta_n` (degrees) + + +Restrictions +"""""""""""" + +This angle style can only be used if LAMMPS was built with the +USER-MISC package. See the :doc:`Build package ` doc +page for more info. + +Related commands +"""""""""""""""" + +:doc:`angle_coeff ` + +Default +""""""" + +none + +---------- + +.. _Milano0: + +**(Milano)** G. Milano, S. Goudeau, F. Müller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). From 4ac183ff7739aec3594e0982a2ddbd43a16219fc Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 5 Nov 2020 12:35:18 -0700 Subject: [PATCH 37/84] Updated fix_electron_stopping.rst with fix_electron_stopping_fit information --- doc/src/fix_electron_stopping.rst | 57 +++++++++++++++++++++++++------ 1 file changed, 47 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst index 76455e88df..d17d420842 100644 --- a/doc/src/fix_electron_stopping.rst +++ b/doc/src/fix_electron_stopping.rst @@ -1,28 +1,43 @@ .. index:: fix electron/stopping +.. index:: fix electron/stopping/fit fix electron/stopping command ============================= +fix electron/stopping/fit command +================================= + Syntax """""" .. parsed-literal:: - fix ID group-ID electron/stopping Ecut file keyword value ... + fix ID group-ID style args * ID, group-ID are documented in :doc:`fix ` command -* electron/stopping = style name of this fix command -* Ecut = minimum kinetic energy for electronic stopping (energy units) -* file = name of the file containing the electronic stopping power table -* zero or more keyword/value pairs may be appended to args -* keyword = *region* or *minneigh* +* style = *electron/stopping* or *electron/stopping/fit* .. parsed-literal:: - *region* value = region-ID - region-ID = region, whose atoms will be affected by this fix - *minneigh* value = minneigh - minneigh = minimum number of neighbors an atom to have stopping applied + *electron/stopping* args = Ecut file keyword value ... + Ecut = minimum kinetic energy for electronic stopping (energy units) + file = name of the file containing the electronic stopping power table + + .. parsed-literal:: + + *electron/stopping/fit* args = Ecut c1 c2 ... + Ecut = minimum kinetic energy for electronic stopping (energy units) + c1 c2 = linear and quadratic coefficients for the fitted quadratic polynomial + +* zero or more keyword/value pairs may be appended to args for style = *electron/stopping* + + .. parsed-literal:: + + keyword = *region* or *minneigh* + *region* value = region-ID + region-ID = region whose atoms will be affected by this fix + *minneigh* value = minneigh + minneigh = minimum number of neighbors an atom to have stopping applied Examples """""""" @@ -32,6 +47,8 @@ Examples fix el all electron/stopping 10.0 elstop-table.txt fix el all electron/stopping 10.0 elstop-table.txt minneigh 3 fix el mygroup electron/stopping 1.0 elstop-table.txt region bulk + fix 1 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 + fix 1 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 Description """"""""""" @@ -129,6 +146,18 @@ scientific publications, experimental databases or by using of the impact parameter of the ion; these results can be used to derive the stopping power. +Style *electron/stopping/fit* calculates the electronic stopping power +and cumulative energy lost to the electron gas via a quadratic functional +and applies a drag force to the classical equations-of-motion for all +atoms moving above some minimum cutoff velocity (i.e., kinetic energy). +These coefficients can be determined by fitting a quadratic polynomial to +electronic stopping data predicted by, for example, SRIM or TD-DFT. Multiple +'Ecut c1 c2' values can be provided for multi-species simulations in the order +of the atom types. Details of this implementation are further described in +:ref:`Stewart2018 ` and :ref:`Lee2020 `. There is an +examples/USER/misc/electron_stopping/ directory, which illustrates uses +of this command. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -181,3 +210,11 @@ The default is no limitation by region, and minneigh = 1. .. _PASS: **(PASS)** PASS webpage: https://www.sdu.dk/en/DPASS + +.. _Stewart2018: + +**(Stewart2018)** J.A. Stewart, et al. (2018) Journal of Applied Physics, 123(16), 165902. + +.. _Lee2020: + +**(Lee2020)** C.W. Lee, et al. (2020) Physical Review B, 102(2), 024107. From 100229334e8c370dcfdd89ac33dcc6244d409c1a Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 5 Nov 2020 12:38:41 -0700 Subject: [PATCH 38/84] Updated fix_electron_stopping.rst with fix_electron_stopping_fit information --- doc/src/fix_electron_stopping.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst index d17d420842..dbb30037e3 100644 --- a/doc/src/fix_electron_stopping.rst +++ b/doc/src/fix_electron_stopping.rst @@ -146,6 +146,8 @@ scientific publications, experimental databases or by using of the impact parameter of the ion; these results can be used to derive the stopping power. +---------- + Style *electron/stopping/fit* calculates the electronic stopping power and cumulative energy lost to the electron gas via a quadratic functional and applies a drag force to the classical equations-of-motion for all From 16b734a7940954f42c720c9c4b68006cb22875df Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 5 Nov 2020 12:40:55 -0700 Subject: [PATCH 39/84] Updated fix_electron_stopping.rst with fix_electron_stopping_fit information --- doc/src/fix_electron_stopping.rst | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst index dbb30037e3..2c853b7e35 100644 --- a/doc/src/fix_electron_stopping.rst +++ b/doc/src/fix_electron_stopping.rst @@ -155,10 +155,9 @@ atoms moving above some minimum cutoff velocity (i.e., kinetic energy). These coefficients can be determined by fitting a quadratic polynomial to electronic stopping data predicted by, for example, SRIM or TD-DFT. Multiple 'Ecut c1 c2' values can be provided for multi-species simulations in the order -of the atom types. Details of this implementation are further described in -:ref:`Stewart2018 ` and :ref:`Lee2020 `. There is an -examples/USER/misc/electron_stopping/ directory, which illustrates uses -of this command. +of the atom types. There is an examples/USER/misc/electron_stopping/ directory, +which illustrates uses of this command. Details of this implementation are +further described in :ref:`Stewart2018 ` and :ref:`Lee2020 `. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" From 4f3e693b4a86a0bedabf098cb7f514ee87d87a6a Mon Sep 17 00:00:00 2001 From: jstewa-snl <52508277+jstewa-snl@users.noreply.github.com> Date: Thu, 5 Nov 2020 12:50:41 -0700 Subject: [PATCH 40/84] Delete README --- examples/USER/misc/electron_stopping/README | 53 --------------------- 1 file changed, 53 deletions(-) delete mode 100644 examples/USER/misc/electron_stopping/README diff --git a/examples/USER/misc/electron_stopping/README b/examples/USER/misc/electron_stopping/README deleted file mode 100644 index a84b7fe7f5..0000000000 --- a/examples/USER/misc/electron_stopping/README +++ /dev/null @@ -1,53 +0,0 @@ -// --------------------------------------------------------------------- - - VERSION: JULY, 2018 - -// --------------------------------------------------------------------- - - This package contains the commands necessary to calculate and apply - electronic stopping effects via an inelastic energy-loss (IEL) force. - A detailed description of this method can be found in the following - papers: - - J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar, - R. Dingreville (2018) Characterizing single isolated radiation-damage - events from molecular dynamics via virtual diffraction methods. - Journal of Applied Physics, 123(16), 165902. - - C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife - (2020) Multiscale simulations of electron and ion dynamics in - self-irradiated silicon. Physical Review B, 102(2), 024107. - -// --------------------------------------------------------------------- - - USAGE AND INPUT: - - electron/stopping/fit: Calculates electronic stopping power and - cumulative energy lost to the electron gas via a quadratic - functional and applies a drag force to the classical equations - of motion for atoms moving above some cutoff velocity. - - Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8 - - Input : - Lower energy cutoff (Upper cutoff is assumed - to be 2x this value for truncation) - - Linear coefficient - - Quadratic coefficient (Usually taken = 0) - -// --------------------------------------------------------------------- - - AUTHOR INFORMATION: - - The primary contributors to this package are: - Stephen M. Foiles (Sandia National Laboratories) - James A. Stewart (Sandia National Laboratories) - -// --------------------------------------------------------------------- - - ACKNOWLEDGEMENTS: - - Thanks for additional contributions and development goes to: - Remi Dingreville (Sandia National Laboratories) - Elton Y. Chen (Sandia National Laboratories) - -// --------------------------------------------------------------------- From 6cb2795de6ec2fec8c4b14970ee79ebdf3a73d09 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 09:27:56 -0600 Subject: [PATCH 41/84] Improving the error message in case of failure --- src/KIM/kim_init.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 605d5cd7ee..cc5b3bc250 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -92,7 +92,12 @@ void KimInit::command(int narg, char **arg) strcpy(user_units,arg[1]); if (narg == 3) { if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true; - else { error->all(FLERR,"Illegal kim_init command"); } + else { + error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument " + "followed by unit_style {} is an optional " + "argument and when is used must " + "be unit_conversion_mode", user_units)); + } } else unit_conversion_mode = false; char *model_units; From db809d6556ff376f7ff8bf576cbf1020d7d2fe2f Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 09:28:13 -0600 Subject: [PATCH 42/84] Improving the error message in case of failure --- src/KIM/kim_interactions.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 7eb0289207..38a9a3ba7d 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -69,6 +69,7 @@ #include #include +#include extern "C" { #include "KIM_SimulatorHeaders.h" @@ -98,7 +99,11 @@ void KimInteractions::do_setup(int narg, char **arg) if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) { fixed_types = true; } else if (narg != atom->ntypes) { - error->all(FLERR,"Illegal kim_interactions command"); + error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe " + "LAMMPS simulation has {} atom type(s), but " + "{} chemical species passed to the " + "kim_interactions command", + atom->ntypes, narg)); } else { fixed_types = false; } From 720b5697906a4b0a951755dad20f616c9b7e9f32 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 12:16:16 -0600 Subject: [PATCH 43/84] Clean up the code and improving the error messages --- src/KIM/kim_init.cpp | 51 +++++++++++++++++++++----------------------- 1 file changed, 24 insertions(+), 27 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index cc5b3bc250..f6330d35f5 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -81,11 +81,11 @@ using namespace LAMMPS_NS; void KimInit::command(int narg, char **arg) { - if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command"); + if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command."); if (domain->box_exist) error->all(FLERR,"Must use 'kim_init' command before " - "simulation box is defined"); + "simulation box is defined."); char *model_name = new char[strlen(arg[0])+1]; strcpy(model_name,arg[0]); char *user_units = new char[strlen(arg[1])+1]; @@ -96,7 +96,7 @@ void KimInit::command(int narg, char **arg) error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument " "followed by unit_style {} is an optional " "argument and when is used must " - "be unit_conversion_mode", user_units)); + "be unit_conversion_mode.", user_units)); } } else unit_conversion_mode = false; @@ -127,40 +127,43 @@ void get_kim_unit_names( KIM_TimeUnit & timeUnit, Error * error) { - if ((strcmp(system,"real")==0)) { + if (strcmp(system,"real") == 0) { lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_kcal_mol; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if ((strcmp(system,"metal")==0)) { + } else if (strcmp(system,"metal") == 0) { lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_eV; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_ps; - } else if ((strcmp(system,"si")==0)) { + } else if (strcmp(system,"si") == 0) { lengthUnit = KIM_LENGTH_UNIT_m; energyUnit = KIM_ENERGY_UNIT_J; chargeUnit = KIM_CHARGE_UNIT_C; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if ((strcmp(system,"cgs")==0)) { + } else if (strcmp(system,"cgs") == 0) { lengthUnit = KIM_LENGTH_UNIT_cm; energyUnit = KIM_ENERGY_UNIT_erg; chargeUnit = KIM_CHARGE_UNIT_statC; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if ((strcmp(system,"electron")==0)) { + } else if (strcmp(system,"electron") == 0) { lengthUnit = KIM_LENGTH_UNIT_Bohr; energyUnit = KIM_ENERGY_UNIT_Hartree; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if ((strcmp(system,"lj")==0)) { - error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models"); + } else if (strcmp(system,"lj") == 0 || + strcmp(system,"micro") ==0 || + strcmp(system,"nano")==0) { + error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " + "by KIM models.", system)); } else { - error->all(FLERR,"Unknown unit_style"); + error->all(FLERR,"Unknown unit_style."); } } } // namespace @@ -180,14 +183,11 @@ void KimInit::determine_model_type_and_units(char * model_name, KIM_CollectionItemType itemType; int kim_error = KIM_Collections_Create(&kim_Coll); - if (kim_error) { + if (kim_error) error->all(FLERR,"Unable to access KIM Collections to find Model."); - } kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType); - if (kim_error) { - error->all(FLERR,"KIM Model name not found."); - } + if (kim_error) error->all(FLERR,"KIM Model name not found."); KIM_Collections_Destroy(&kim_Coll); if (KIM_CollectionItemType_Equal(itemType, @@ -204,8 +204,7 @@ void KimInit::determine_model_type_and_units(char * model_name, &units_accepted, &pkim); - if (kim_error) - error->all(FLERR,"Unable to load KIM Simulator Model."); + if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model."); model_type = MO; @@ -237,10 +236,10 @@ void KimInit::determine_model_type_and_units(char * model_name, } KIM_Model_Destroy(&pkim); } - error->all(FLERR,"KIM Model does not support any lammps unit system"); + error->all(FLERR,"KIM Model does not support any lammps unit system."); } else { KIM_Model_Destroy(&pkim); - error->all(FLERR,"KIM Model does not support the requested unit system"); + error->all(FLERR,"KIM Model does not support the requested unit system."); } } else if (KIM_CollectionItemType_Equal( itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { @@ -270,10 +269,8 @@ void KimInit::determine_model_type_and_units(char * model_name, KIM_SimulatorModel_Destroy(&kim_SM); if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) { - std::string mesg("Incompatible units for KIM Simulator Model, " - "required units = "); - mesg += *model_units; - error->all(FLERR,mesg); + error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model" + ", required units = {}.", *model_units)); } } } @@ -309,7 +306,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM simulatorModel,&sim_name, &sim_version); if (0 != strcmp(sim_name,"LAMMPS")) - error->all(FLERR,"Incompatible KIM Simulator Model"); + error->all(FLERR,"Incompatible KIM Simulator Model."); if (comm->me == 0) { std::string mesg("# Using KIM Simulator Model : "); @@ -394,7 +391,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n",i+1,str_name, max_len,data_type,extent); } - } else mesg += "No mutable parameters. \n"; + } else mesg += "No mutable parameters.\n"; KIM_Model_Destroy(&pkim); input->write_echo(mesg); @@ -411,7 +408,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) // refuse conversion from or to reduced units if ((from == "lj") || (to == "lj")) - error->all(FLERR,"Cannot set up conversion variables for 'lj' units"); + error->all(FLERR,"Cannot set up conversion variables for 'lj' units."); // get index to internal style variables. create, if needed. // set conversion factors for newly created variables. From 5b4de087dd3d8b158b6334d51afd0bda79844107 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 15:09:41 -0600 Subject: [PATCH 44/84] Clean up the code and improving the error messages --- src/KIM/kim_interactions.cpp | 38 ++++++++++++++++++------------------ 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 38a9a3ba7d..6c77275f85 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -83,11 +83,11 @@ using namespace LAMMPS_NS; void KimInteractions::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kim_interactions command"); + if (narg < 1) error->all(FLERR,"Illegal kim_interactions command."); if (!domain->box_exist) error->all(FLERR,"Must use 'kim_interactions' command after " - "simulation box is defined"); + "simulation box is defined."); do_setup(narg,arg); } @@ -102,7 +102,7 @@ void KimInteractions::do_setup(int narg, char **arg) error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe " "LAMMPS simulation has {} atom type(s), but " "{} chemical species passed to the " - "kim_interactions command", + "kim_interactions command.", atom->ntypes, narg)); } else { fixed_types = false; @@ -160,9 +160,8 @@ void KimInteractions::do_setup(int narg, char **arg) if (atom_type_sym == sim_species) species_is_supported = true; } if (!species_is_supported) { - std::string msg = "Species '"; - msg += atom_type_sym + "' is not supported by this KIM Simulator Model"; - error->all(FLERR,msg); + error->all(FLERR,fmt::format("Species '{}' is not supported by this " + "KIM Simulator Model.", atom_type_sym)); } } } else { @@ -181,7 +180,7 @@ void KimInteractions::do_setup(int narg, char **arg) if (0 == strcmp(sim_field,"units")) { KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel,i,0,&sim_value); if (0 != strcmp(sim_value,update->unit_style)) - error->all(FLERR,"Incompatible units for KIM Simulator Model"); + error->all(FLERR,"Incompatible units for KIM Simulator Model."); } } @@ -218,7 +217,7 @@ void KimInteractions::do_setup(int narg, char **arg) } if (sim_model_idx < 0) - error->all(FLERR,"KIM Simulator Model has no Model definition"); + error->all(FLERR,"KIM Simulator Model has no Model definition."); KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel); @@ -227,7 +226,7 @@ void KimInteractions::do_setup(int narg, char **arg) // not a simulator model. issue pair_style and pair_coeff commands. if (fixed_types) - error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model"); + error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model."); // NOTE: all references to arg must appear before calls to input->one() // as that will reset the argument vector. @@ -256,17 +255,19 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con int nocomment; auto words = utils::split_words(input_line); - std::string key = words[1]; + const std::string key = words[1]; + if (key != "pair" && key != "charge") + error->one(FLERR,fmt::format("Unrecognized KEY {} for " + "KIM_SET_TYPE_PARAMETERS command.", key)); + std::string filename = words[2]; std::vector species(words.begin()+3,words.end()); if ((int)species.size() != atom->ntypes) - error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command"); + error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command."); FILE *fp; fp = fopen(filename.c_str(),"r"); - if (fp == nullptr) { - error->one(FLERR,"Parameter file not found"); - } + if (fp == nullptr) error->one(FLERR,"Parameter file not found."); char line[MAXLINE],*ptr; int n, eof = 0; @@ -286,21 +287,20 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con nocomment = line[0] != '#'; - if(nocomment) { + if (nocomment) { words = utils::split_words(line); if (key == "pair") { for (int ia = 0; ia < atom->ntypes; ++ia) { for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,fmt::join(words.begin()+2,words.end()," "))); + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1, + fmt::join(words.begin()+2,words.end()," "))); } - } else if (key == "charge") { + } else { for (int ia = 0; ia < atom->ntypes; ++ia) if (species[ia] == words[0]) input->one(fmt::format("set type {} charge {}",ia+1,words[1])); - } else { - error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command"); } } } From 24dff7f136d75a3c9188b76a2f29a9a08b36afab Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 15:11:10 -0600 Subject: [PATCH 45/84] Fix the KIM_SET_TYPE_PARAMETERS routine This fix prevents the failure when the commented line does not start from char 0. It trims anything from '#' onward and if the line is blank continue to the next line. --- src/KIM/kim_interactions.cpp | 30 ++++++++++++++---------------- 1 file changed, 14 insertions(+), 16 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 6c77275f85..d776193e45 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -252,7 +252,6 @@ void KimInteractions::do_setup(int narg, char **arg) void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) const { - int nocomment; auto words = utils::split_words(input_line); const std::string key = words[1]; @@ -285,23 +284,22 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - nocomment = line[0] != '#'; + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if (strspn(line," \t\n\r") == strlen(line)) continue; - if (nocomment) { - words = utils::split_words(line); - if (key == "pair") { - for (int ia = 0; ia < atom->ntypes; ++ia) { - for (int ib = ia; ib < atom->ntypes; ++ib) - if (((species[ia] == words[0]) && (species[ib] == words[1])) - || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1, - fmt::join(words.begin()+2,words.end()," "))); - } - } else { - for (int ia = 0; ia < atom->ntypes; ++ia) - if (species[ia] == words[0]) - input->one(fmt::format("set type {} charge {}",ia+1,words[1])); + words = utils::split_words(line); + if (key == "pair") { + for (int ia = 0; ia < atom->ntypes; ++ia) { + for (int ib = ia; ib < atom->ntypes; ++ib) + if (((species[ia] == words[0]) && (species[ib] == words[1])) + || ((species[ib] == words[0]) && (species[ia] == words[1]))) + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1, + fmt::join(words.begin()+2,words.end()," "))); } + } else { + for (int ia = 0; ia < atom->ntypes; ++ia) + if (species[ia] == words[0]) + input->one(fmt::format("set type {} charge {}",ia+1,words[1])); } } fclose(fp); From 8698d6661adac8d55d5a2815144919deedbe3361 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 15:14:52 -0600 Subject: [PATCH 46/84] minor clean up --- src/KIM/kim_interactions.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index d776193e45..d3dc005635 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -268,7 +268,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con fp = fopen(filename.c_str(),"r"); if (fp == nullptr) error->one(FLERR,"Parameter file not found."); - char line[MAXLINE],*ptr; + char line[MAXLINE], *ptr; int n, eof = 0; while (1) { @@ -284,7 +284,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if (ptr = strchr(line,'#')) *ptr = '\0'; if (strspn(line," \t\n\r") == strlen(line)) continue; words = utils::split_words(line); From ce5f7b76e86734dcaf2a968e0ca90ef935127ea1 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 6 Nov 2020 15:42:21 -0600 Subject: [PATCH 47/84] Remove the error message end dots to be compliant with LAMMPS --- src/KIM/kim_init.cpp | 34 +++++++++++++++++----------------- src/KIM/kim_interactions.cpp | 20 ++++++++++---------- 2 files changed, 27 insertions(+), 27 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index f6330d35f5..bd45b1d75a 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -81,11 +81,11 @@ using namespace LAMMPS_NS; void KimInit::command(int narg, char **arg) { - if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command."); + if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command"); if (domain->box_exist) error->all(FLERR,"Must use 'kim_init' command before " - "simulation box is defined."); + "simulation box is defined"); char *model_name = new char[strlen(arg[0])+1]; strcpy(model_name,arg[0]); char *user_units = new char[strlen(arg[1])+1]; @@ -96,7 +96,7 @@ void KimInit::command(int narg, char **arg) error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument " "followed by unit_style {} is an optional " "argument and when is used must " - "be unit_conversion_mode.", user_units)); + "be unit_conversion_mode", user_units)); } } else unit_conversion_mode = false; @@ -161,9 +161,9 @@ void get_kim_unit_names( strcmp(system,"micro") ==0 || strcmp(system,"nano")==0) { error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " - "by KIM models.", system)); + "by KIM models", system)); } else { - error->all(FLERR,"Unknown unit_style."); + error->all(FLERR,"Unknown unit_style"); } } } // namespace @@ -184,10 +184,10 @@ void KimInit::determine_model_type_and_units(char * model_name, int kim_error = KIM_Collections_Create(&kim_Coll); if (kim_error) - error->all(FLERR,"Unable to access KIM Collections to find Model."); + error->all(FLERR,"Unable to access KIM Collections to find Model"); kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType); - if (kim_error) error->all(FLERR,"KIM Model name not found."); + if (kim_error) error->all(FLERR,"KIM Model name not found"); KIM_Collections_Destroy(&kim_Coll); if (KIM_CollectionItemType_Equal(itemType, @@ -204,7 +204,7 @@ void KimInit::determine_model_type_and_units(char * model_name, &units_accepted, &pkim); - if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model."); + if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); model_type = MO; @@ -236,17 +236,17 @@ void KimInit::determine_model_type_and_units(char * model_name, } KIM_Model_Destroy(&pkim); } - error->all(FLERR,"KIM Model does not support any lammps unit system."); + error->all(FLERR,"KIM Model does not support any lammps unit system"); } else { KIM_Model_Destroy(&pkim); - error->all(FLERR,"KIM Model does not support the requested unit system."); + error->all(FLERR,"KIM Model does not support the requested unit system"); } } else if (KIM_CollectionItemType_Equal( itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { KIM_SimulatorModel * kim_SM; kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM); if (kim_error) - error->all(FLERR,"Unable to load KIM Simulator Model."); + error->all(FLERR,"Unable to load KIM Simulator Model"); model_type = SM; int sim_fields; @@ -270,7 +270,7 @@ void KimInit::determine_model_type_and_units(char * model_name, if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) { error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model" - ", required units = {}.", *model_units)); + ", required units = {}", *model_units)); } } } @@ -299,14 +299,14 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM int kim_error = KIM_SimulatorModel_Create(model_name,&simulatorModel); if (kim_error) - error->all(FLERR,"Unable to load KIM Simulator Model."); + error->all(FLERR,"Unable to load KIM Simulator Model"); char const *sim_name, *sim_version; KIM_SimulatorModel_GetSimulatorNameAndVersion( simulatorModel,&sim_name, &sim_version); if (0 != strcmp(sim_name,"LAMMPS")) - error->all(FLERR,"Incompatible KIM Simulator Model."); + error->all(FLERR,"Incompatible KIM Simulator Model"); if (comm->me == 0) { std::string mesg("# Using KIM Simulator Model : "); @@ -408,7 +408,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) // refuse conversion from or to reduced units if ((from == "lj") || (to == "lj")) - error->all(FLERR,"Cannot set up conversion variables for 'lj' units."); + error->all(FLERR,"Cannot set up conversion variables for 'lj' units"); // get index to internal style variables. create, if needed. // set conversion factors for newly created variables. @@ -449,7 +449,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) conversion_factor); if (ier != 0) error->all(FLERR,fmt::format("Unable to obtain conversion factor: " - "unit = {}; from = {}; to = {}.", + "unit = {}; from = {}; to = {}", units[i], from, to)); variable->internal_set(v_unit,conversion_factor); @@ -475,7 +475,7 @@ void KimInit::write_log_cite(char *model_name) err = KIM_Collections_CacheListOfItemMetadataFiles( coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name,&extent); } else { - error->all(FLERR,"Unknown model type."); + error->all(FLERR,"Unknown model type"); } if (err) { diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index d3dc005635..70aa11896d 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -83,11 +83,11 @@ using namespace LAMMPS_NS; void KimInteractions::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kim_interactions command."); + if (narg < 1) error->all(FLERR,"Illegal kim_interactions command"); if (!domain->box_exist) error->all(FLERR,"Must use 'kim_interactions' command after " - "simulation box is defined."); + "simulation box is defined"); do_setup(narg,arg); } @@ -102,7 +102,7 @@ void KimInteractions::do_setup(int narg, char **arg) error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe " "LAMMPS simulation has {} atom type(s), but " "{} chemical species passed to the " - "kim_interactions command.", + "kim_interactions command", atom->ntypes, narg)); } else { fixed_types = false; @@ -161,7 +161,7 @@ void KimInteractions::do_setup(int narg, char **arg) } if (!species_is_supported) { error->all(FLERR,fmt::format("Species '{}' is not supported by this " - "KIM Simulator Model.", atom_type_sym)); + "KIM Simulator Model", atom_type_sym)); } } } else { @@ -180,7 +180,7 @@ void KimInteractions::do_setup(int narg, char **arg) if (0 == strcmp(sim_field,"units")) { KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel,i,0,&sim_value); if (0 != strcmp(sim_value,update->unit_style)) - error->all(FLERR,"Incompatible units for KIM Simulator Model."); + error->all(FLERR,"Incompatible units for KIM Simulator Model"); } } @@ -217,7 +217,7 @@ void KimInteractions::do_setup(int narg, char **arg) } if (sim_model_idx < 0) - error->all(FLERR,"KIM Simulator Model has no Model definition."); + error->all(FLERR,"KIM Simulator Model has no Model definition"); KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel); @@ -226,7 +226,7 @@ void KimInteractions::do_setup(int narg, char **arg) // not a simulator model. issue pair_style and pair_coeff commands. if (fixed_types) - error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model."); + error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model"); // NOTE: all references to arg must appear before calls to input->one() // as that will reset the argument vector. @@ -257,16 +257,16 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con const std::string key = words[1]; if (key != "pair" && key != "charge") error->one(FLERR,fmt::format("Unrecognized KEY {} for " - "KIM_SET_TYPE_PARAMETERS command.", key)); + "KIM_SET_TYPE_PARAMETERS command", key)); std::string filename = words[2]; std::vector species(words.begin()+3,words.end()); if ((int)species.size() != atom->ntypes) - error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command."); + error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command"); FILE *fp; fp = fopen(filename.c_str(),"r"); - if (fp == nullptr) error->one(FLERR,"Parameter file not found."); + if (fp == nullptr) error->one(FLERR,"Parameter file not found"); char line[MAXLINE], *ptr; int n, eof = 0; From 884acd34e5813211cb6c3f53deb7f41cb89d0394 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:18:31 -0600 Subject: [PATCH 48/84] Clean up the interface and remove the unnecessary function --- src/KIM/kim_query.h | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index e1c49ed71d..f2523f5a98 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -13,7 +13,8 @@ /* ---------------------------------------------------------------------- Contributing authors: Axel Kohlmeyer (Temple U), - Ryan S. Elliott (UMN) + Ryan S. Elliott (UMN), + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -71,9 +72,6 @@ class KimQuery : protected Pointers { public: KimQuery(class LAMMPS *lmp) : Pointers(lmp) {}; void command(int, char **); - private: - void echo_var_assign(const std::string &name, const std::string &value) - const; }; } From 98fb095ae9ac2666cdb5f4981518919cf332f46e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:18:40 -0600 Subject: [PATCH 49/84] Update the kim_query -Clean up the interface and remove the unnecessary function. -Update the error messages to be more expressive in case of a mistake. -Update the interface and remove the strtok to be compliant with LAMMPS. Now, kim_query can also be used with LAMMPS variable replacement, where the variable is a LAMMPS variable string without quotation marks around it. --- src/KIM/kim_query.cpp | 207 ++++++++++++++++++++++-------------------- 1 file changed, 108 insertions(+), 99 deletions(-) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 0b0d5e97ad..e7b308625b 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -63,11 +63,15 @@ #include "info.h" #include "input.h" #include "modify.h" +#include "utils.h" #include "variable.h" #include "version.h" +#include "tokenizer.h" +#include "fmt/format.h" +#include #include -#include +#include #if defined(LMP_KIM_CURL) #include @@ -92,26 +96,28 @@ static size_t write_callback(void *, size_t, size_t, void *); void KimQuery::command(int narg, char **arg) { - char *varname, *function, *value; - if (narg < 2) error->all(FLERR,"Illegal kim_query command"); // check if we had a kim_init command by finding fix STORE/KIM // retrieve model name. - char * model_name; + char *model_name; - int ifix = modify->find_fix("KIM_MODEL_STORE"); + const int ifix = modify->find_fix("KIM_MODEL_STORE"); if (ifix >= 0) { FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; model_name = (char *)fix_store->getptr("model_name"); } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'"); - varname = arg[0]; + char *varname = arg[0]; + bool split = false; - if (0 == strcmp("split",arg[1])) { - if (narg == 2) error->all(FLERR,"Illegal kim_query command"); - if (0 == strcmp("list",arg[2])) - error->all(FLERR,"Illegal kim_query command"); + if (strcmp("split",arg[1]) == 0) { + if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe keyword " + "'split' must be followed by the name of " + "the query function"); + if (strcmp("list",arg[2]) == 0) + error->all(FLERR,"Illegal kim_query command.\nThe 'list' keyword " + "can not be used after 'split'"); split = true; arg++; narg--; @@ -119,78 +125,69 @@ void KimQuery::command(int narg, char **arg) // The “list” is the default setting // the result is returned as a space-separated list of values in variable - if (0 == strcmp("list",arg[1])) { - if (narg == 2) error->all(FLERR,"Illegal kim_query command"); - if (split) error->all(FLERR,"Illegal kim_query command"); + if (strcmp("list",arg[1]) == 0) { + if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe 'list' " + "keyword must be followed by ('split' " + "and) the name of the query function"); arg++; narg--; } - function = arg[1]; - for (int i = 2; i < narg; ++i) { - if (0 == strncmp("model=",arg[i], 6)) { - error->all(FLERR,"Illegal 'model' key in kim_query command"); - } - } + char *function = arg[1]; + for (int i = 2; i < narg; ++i) { + if (strncmp("model=",arg[i],6) == 0) + error->all(FLERR,"Illegal 'model' key in kim_query command"); + + if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']')) + error->all(FLERR,fmt::format("Illegal query format.\nInput argument of " + "`{}` to kim_query is wrong. The query " + "format is the keyword=[value], where value " + "is always an array of one or more " + "comma-separated items", arg[i])); + } #if defined(LMP_KIM_CURL) - value = do_query(function, model_name, narg-2, arg+2, comm->me, world); + char *value = do_query(function, model_name, narg-2, arg+2, comm->me, world); // check for valid result // on error the content of "value" is a '\0' byte // as the first element, and then the error message // that was returned by the web server - char errmsg[1024]; - if (0 == strlen(value)) { - sprintf(errmsg,"OpenKIM query failed: %s",value+1); - error->all(FLERR,errmsg); - } else if (0 == strcmp(value,"EMPTY")) { - sprintf(errmsg,"OpenKIM query returned no results"); - error->all(FLERR,errmsg); + if (strlen(value) == 0) { + error->all(FLERR,fmt::format("OpenKIM query failed: {}", value+1)); + } else if (strcmp(value,"EMPTY") == 0) { + error->all(FLERR,fmt::format("OpenKIM query returned no results")); } input->write_echo("#=== BEGIN kim-query =========================================\n"); - char **varcmd = new char*[3]; - varcmd[1] = (char *) "string"; - - std::stringstream ss(value); - std::string token; - + ValueTokenizer values(value, ","); if (split) { int counter = 1; - while(std::getline(ss, token, ',')) { - token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim - token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim - std::stringstream splitname; - splitname << varname << "_" << counter++; - varcmd[0] = const_cast(splitname.str().c_str()); - varcmd[2] = const_cast(token.c_str()); - input->variable->set(3,varcmd); - echo_var_assign(splitname.str(), varcmd[2]); + while (values.has_next()) { + auto svalue = values.next_string(); + auto setcmd = fmt::format("{}_{} string {}", varname, counter++, svalue); + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); } } else { - varcmd[0] = varname; - std::string value_string; - while(std::getline(ss, token, ',')) { - token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim - token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim - if (value_string.size() && token.size()) - value_string += " "; - value_string += token; + auto svalue = values.next_string(); + std::string setcmd = fmt::format("{} string \"{}", varname, svalue); + while (values.has_next()) { + svalue = values.next_string(); + setcmd += fmt::format(" {}", svalue); } - varcmd[2] = const_cast(value_string.c_str());; - input->variable->set(3,varcmd); - echo_var_assign(varname, value_string); + setcmd += "\""; + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); } input->write_echo("#=== END kim-query ===========================================\n\n"); - delete[] varcmd; delete[] value; #else error->all(FLERR,"Cannot use 'kim_query' command when KIM package " - "is compiled without support for libcurl"); + "is compiled without support for libcurl"); #endif } @@ -201,17 +198,18 @@ void KimQuery::command(int narg, char **arg) size_t write_callback(void *data, size_t size, size_t nmemb, void *userp) { struct WriteBuf *buf = (struct WriteBuf *)userp; - size_t buffer_size = size*nmemb; // copy chunks into the buffer for as long as there is space left if (buf->sizeleft) { - size_t copy_this_much = buf->sizeleft; - if (copy_this_much > buffer_size) - copy_this_much = buffer_size; + const size_t buffer_size = size * nmemb; + const size_t copy_this_much = + buf->sizeleft > buffer_size ? buffer_size : buf->sizeleft; + memcpy(buf->dataptr, data, copy_this_much); buf->dataptr += copy_this_much; buf->sizeleft -= copy_this_much; + return copy_this_much; } return 0; // done @@ -220,16 +218,12 @@ size_t write_callback(void *data, size_t size, size_t nmemb, void *userp) char *do_query(char *qfunction, char * model_name, int narg, char **arg, int rank, MPI_Comm comm) { - char value[512], *retval; + char value[512]; // run the web query from rank 0 only if (rank == 0) { - CURL *handle; - CURLcode res; - // set up and clear receive buffer - struct WriteBuf buf; buf.dataptr = value; buf.sizeleft = 511; @@ -237,19 +231,43 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, // create curl web query instance curl_global_init(CURL_GLOBAL_DEFAULT); - handle = curl_easy_init(); + CURL *handle = curl_easy_init(); if (handle) { - std::string url("https://query.openkim.org/api/"); - url += qfunction; - - std::string query(arg[0]); - query += "&model=[\""; - query += model_name; - query += "\"]"; - for (int i=1; i < narg; ++i) { - query += '&'; - query += arg[i]; + auto url = fmt::format("https://query.openkim.org/api/{}", qfunction); + auto query = fmt::format("model=[\"{}\"]", model_name); + for (int i = 0; i < narg; ++i) { + ValueTokenizer values(arg[i], "=[]"); + std::string key = values.next_string(); + std::string val = values.next_string(); + std::string::size_type n = val.find(","); + if (n == std::string::npos) { + if (utils::is_integer(val) || + utils::is_double(val) || + (val.front() == '"' && + val.back() == '"')) { + query += fmt::format("&{}", arg[i]); + } else { + query += fmt::format("&{}=[\"{}\"]", key, val); + } + } else { + query += fmt::format("&{}=[", key); + while (n != std::string::npos){ + std::string sval = val.substr(0, n); + if (utils::is_integer(sval) || + utils::is_double(sval) || + (val.front() == '"' && + val.back() == '"')) { + query += fmt::format("{},", sval); + } else { + query += fmt::format("\"{}\",", sval); + } + val = val.substr(n + 1); + n = val.find(","); + } + if (val.size()) query += fmt::format("\"{}\"]", val); + else query[query.size() - 1]=']'; + } } #if LMP_DEBUG_CURL @@ -274,23 +292,21 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, } } - std::string user_agent = std::string("kim_query--LAMMPS/") - + LAMMPS_VERSION - + " (" + Info::get_os_info() + ")"; + std::string user_agent = fmt::format("kim_query--LAMMPS/{} ({})", + LAMMPS_VERSION, Info::get_os_info()); + curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); - curl_easy_setopt(handle, CURLOPT_URL, url.c_str()); curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L); curl_easy_setopt(handle, CURLOPT_POSTFIELDS, query.c_str()); - - curl_easy_setopt(handle, CURLOPT_WRITEFUNCTION,write_callback); + curl_easy_setopt(handle, CURLOPT_WRITEFUNCTION, write_callback); curl_easy_setopt(handle, CURLOPT_WRITEDATA,&buf); // perform OpenKIM query and check for errors - res = curl_easy_perform(handle); + CURLcode res = curl_easy_perform(handle); if (res != CURLE_OK) { // on error we return an "empty" string but add error message after it - value[0]= '\0'; + value[0] = '\0'; strcpy(value+1,curl_easy_strerror(res)); } curl_easy_cleanup(handle); @@ -302,30 +318,31 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, // we must make a proper copy of the query, as the stack allocation // for "value" will go out of scope. a valid query has a '[' as // the first character. skip over it (and the last character ']', too) - // an error messages starts with a '\0' character. copy that and + // an error message starts with a '\0' character. copy that and // the remaining string, as that is the error message. + char *retval; + // a valid query has a '[' as the first character if (value[0] == '[') { - int len = strlen(value)-1; + int len = strlen(value) - 1; if (value[len] == ']') { - retval = new char[len]; value[len] = '\0'; - if (0 == strcmp(value+1, "")) { - strcpy(retval,"EMPTY"); - } else - strcpy(retval,value+1); + retval = new char[len]; + if (strcmp(value+1, "") == 0) strcpy(retval,"EMPTY"); + else strcpy(retval,value+1); } else { retval = new char[len+2]; retval[0] = '\0'; strcpy(retval+1,value); } + // an error message starts with a '\0' character } else if (value[0] == '\0') { int len = strlen(value+1)+2; retval = new char[len]; retval[0] = '\0'; strcpy(retval+1,value+1); + // unknown response type. we should not get here. } else { - // unknown response type. we should not get here. // we return an "empty" string but add error message after it int len = strlen(value)+2; retval = new char[len]; @@ -335,11 +352,3 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, return retval; } #endif - -/* ---------------------------------------------------------------------- */ - -void KimQuery::echo_var_assign(const std::string &name, - const std::string &value) const -{ - input->write_echo(fmt::format("variable {} string {}\n",name,value)); -} From 7fcd7638f73e89ec58d8c8eef3cd11188669939b Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:24:43 -0600 Subject: [PATCH 50/84] Update the kim_query unittest with several cases --- unittest/commands/test_kim_commands.cpp | 177 +++++++++++++++++++++++- 1 file changed, 176 insertions(+), 1 deletion(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index dd7ac09b19..3b18b1859d 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -17,6 +17,7 @@ #include "lammps.h" #include "lmppython.h" #include "modify.h" +#include "output.h" #include "utils.h" #include "variable.h" #include "gmock/gmock.h" @@ -82,17 +83,24 @@ TEST_F(KimCommandsTest, kim_init) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - TEST_FAILURE(".*ERROR: Illegal kim_init command.*", lmp->input->one("kim_init");); + TEST_FAILURE(".*ERROR: Illegal kim_init command.*", + lmp->input->one("kim_init");); TEST_FAILURE(".*ERROR: Illegal kim_init command.*", lmp->input->one("kim_init LennardJones_Ar real si");); TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*", lmp->input->one("kim_init LennardJones_Ar lj");); + TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*", + lmp->input->one("kim_init LennardJones_Ar micro");); + TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*", + lmp->input->one("kim_init LennardJones_Ar nano");); TEST_FAILURE(".*ERROR: Unknown unit_style.*", lmp->input->one("kim_init LennardJones_Ar new_style");); TEST_FAILURE(".*ERROR: KIM Model name not found.*", lmp->input->one("kim_init Unknown_Model real");); TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*", lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real");); + TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*", + lmp->input->one("kim_init ex_model_Ar_P_Morse real");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("kim_init LennardJones_Ar real"); @@ -125,6 +133,17 @@ TEST_F(KimCommandsTest, kim_interactions) lmp->input->one("create_atoms 1 box"); if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*", + lmp->input->one("kim_interactions Ar Ar");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("lattice fcc 4.4300"); + lmp->input->one("region box block 0 20 0 20 0 20"); + lmp->input->one("create_box 4 box"); + lmp->input->one("create_atoms 4 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*", lmp->input->one("kim_interactions Ar Ar");); @@ -172,6 +191,21 @@ TEST_F(KimCommandsTest, kim_interactions) TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*", lmp->input->one("kim_interactions Ar");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); + lmp->input->one("lattice fcc 4.08"); + lmp->input->one("region box block 0 10 0 10 0 10"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + lmp->input->one("kim_interactions Au"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // ASSERT_EQ(lmp->output->var_kim_periodic, 1); + // TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*", + // lmp->input->one("kim_interactions Au");); + + if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); lmp->input->one("kim_init LennardJones_Ar real"); @@ -302,6 +336,147 @@ TEST_F(KimCommandsTest, kim_property) } } +TEST_F(KimCommandsTest, kim_query) +{ + if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); + + TEST_FAILURE(".*ERROR: Illegal kim_query command.*", + lmp->input->one("kim_query");); + TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' " + "must be followed by the name of the query function.*", + lmp->input->one("kim_query a0 split");); + + TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword " + "can not be used after 'split'.*", + lmp->input->one("kim_query a0 split list");); + + TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword " + "must be followed by \\('split' and\\) the name of the query " + "function.*", lmp->input->one("kim_query a0 list");); + + TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "model=[MO_959249795837_003]");); + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` " + "to kim_query is wrong. The query format is the " + "keyword=\\[value\\], where value is always an array of one " + "or more comma-separated items.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "crystal");); + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" + "crystal=fcc` to kim_query is wrong. The query format is the " + "keyword=\\[value\\], where value is always an array of one " + "or more comma-separated items.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "crystal=fcc");); + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" + "crystal=\\[fcc` to kim_query is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "crystal=[fcc");); + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" + "crystal=fcc\\]` to kim_query is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "crystal=fcc]");); + + std::string squery("kim_query a0 get_lattice_constant_cubic "); + squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]"; + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" + "\"Al\",\"Ni\"` to kim_query is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one(squery);); + + squery = "kim_query a0 get_lattice_constant_cubic "; + squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]"; + + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" + "\"Al\",\"Ni\",` to kim_query is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one(squery);); + + squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] " + "species=[Al]"; + TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + + squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] " + "units=[\"angstrom\"]"; + TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + + squery = "kim_query latconst split get_lattice_constant_hexagonal "; + squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("print \"${latconst_1}\""); + std::string output = ::testing::internal::GetCapturedStdout(); + if (!verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("print.*3.234055244384789.*")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("print \"${latconst_2}\""); + output = ::testing::internal::GetCapturedStdout(); + if (!verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("print.*5.167650199630013.*")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + + squery = "kim_query latconst list get_lattice_constant_hexagonal "; + squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("print \"${latconst}\""); + output = ::testing::internal::GetCapturedStdout(); + if (!verbose) std::cout << output; + ASSERT_THAT(output, + MatchesRegex("print.*3.234055244384789.*5.167650199630013.*")); + + squery = "kim_query latconst list get_lattice_constant_hexagonal "; + squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; + TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); + + squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; + squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; + squery += "temperature_units=[K]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("print \"${alpha}\""); + output = ::testing::internal::GetCapturedStdout(); + if (!verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("print.*1.654960564704273e-05.*")); +} } // namespace LAMMPS_NS int main(int argc, char **argv) From 12011cdca35df71d9af3419e6f49fac467c7b6a5 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:25:50 -0600 Subject: [PATCH 51/84] Commenting the extra tests that need network access --- unittest/commands/test_kim_commands.cpp | 92 ++++++++++++------------- 1 file changed, 46 insertions(+), 46 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 3b18b1859d..186fe73467 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -420,62 +420,62 @@ TEST_F(KimCommandsTest, kim_query) "units=[\"angstrom\"]"; TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("clear"); + // lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - squery = "kim_query latconst split get_lattice_constant_hexagonal "; - squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; - lmp->input->one(squery); - if (!verbose) ::testing::internal::GetCapturedStdout(); + // squery = "kim_query latconst split get_lattice_constant_hexagonal "; + // squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; + // lmp->input->one(squery); + // if (!verbose) ::testing::internal::GetCapturedStdout(); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("print \"${latconst_1}\""); - std::string output = ::testing::internal::GetCapturedStdout(); - if (!verbose) std::cout << output; - ASSERT_THAT(output, MatchesRegex("print.*3.234055244384789.*")); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("print \"${latconst_1}\""); + // std::string output = ::testing::internal::GetCapturedStdout(); + // if (!verbose) std::cout << output; + // ASSERT_THAT(output, MatchesRegex("print.*3.234055244384789.*")); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("print \"${latconst_2}\""); - output = ::testing::internal::GetCapturedStdout(); - if (!verbose) std::cout << output; - ASSERT_THAT(output, MatchesRegex("print.*5.167650199630013.*")); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("print \"${latconst_2}\""); + // output = ::testing::internal::GetCapturedStdout(); + // if (!verbose) std::cout << output; + // ASSERT_THAT(output, MatchesRegex("print.*5.167650199630013.*")); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("clear"); + // lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - squery = "kim_query latconst list get_lattice_constant_hexagonal "; - squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; - lmp->input->one(squery); - if (!verbose) ::testing::internal::GetCapturedStdout(); + // squery = "kim_query latconst list get_lattice_constant_hexagonal "; + // squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; + // lmp->input->one(squery); + // if (!verbose) ::testing::internal::GetCapturedStdout(); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("print \"${latconst}\""); - output = ::testing::internal::GetCapturedStdout(); - if (!verbose) std::cout << output; - ASSERT_THAT(output, - MatchesRegex("print.*3.234055244384789.*5.167650199630013.*")); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("print \"${latconst}\""); + // output = ::testing::internal::GetCapturedStdout(); + // if (!verbose) std::cout << output; + // ASSERT_THAT(output, + // MatchesRegex("print.*3.234055244384789.*5.167650199630013.*")); - squery = "kim_query latconst list get_lattice_constant_hexagonal "; - squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; - TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + // squery = "kim_query latconst list get_lattice_constant_hexagonal "; + // squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; + // TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("clear"); + // lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); - squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; - squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; - squery += "temperature_units=[K]"; - lmp->input->one(squery); - if (!verbose) ::testing::internal::GetCapturedStdout(); + // squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; + // squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; + // squery += "temperature_units=[K]"; + // lmp->input->one(squery); + // if (!verbose) ::testing::internal::GetCapturedStdout(); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("print \"${alpha}\""); - output = ::testing::internal::GetCapturedStdout(); - if (!verbose) std::cout << output; - ASSERT_THAT(output, MatchesRegex("print.*1.654960564704273e-05.*")); + // if (!verbose) ::testing::internal::CaptureStdout(); + // lmp->input->one("print \"${alpha}\""); + // output = ::testing::internal::GetCapturedStdout(); + // if (!verbose) std::cout << output; + // ASSERT_THAT(output, MatchesRegex("print.*1.654960564704273e-05.*")); } } // namespace LAMMPS_NS From 03d090c860b3ea0b08e26a66ceaa562992a05155 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:48:56 -0600 Subject: [PATCH 52/84] Replace tabs with white spaces, correct the indentation, header inclusion, formatting --- src/KIM/kim_interactions.cpp | 50 +++++++++++++++++++++--------------- 1 file changed, 30 insertions(+), 20 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 70aa11896d..9675601888 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -66,6 +66,7 @@ #include "input.h" #include "modify.h" #include "update.h" +#include "fmt/format.h" #include #include @@ -88,6 +89,7 @@ void KimInteractions::command(int narg, char **arg) if (!domain->box_exist) error->all(FLERR,"Must use 'kim_interactions' command after " "simulation box is defined"); + do_setup(narg,arg); } @@ -126,7 +128,6 @@ void KimInteractions::do_setup(int narg, char **arg) input->write_echo("#=== BEGIN kim_interactions ==================================\n"); if (simulatorModel) { - if (!fixed_types) { std::string delimiter(""); std::string atom_type_sym_list; @@ -139,9 +140,9 @@ void KimInteractions::do_setup(int narg, char **arg) } KIM_SimulatorModel_AddTemplateMap( - simulatorModel,"atom-type-sym-list",atom_type_sym_list.c_str()); + simulatorModel, "atom-type-sym-list", atom_type_sym_list.c_str()); KIM_SimulatorModel_AddTemplateMap( - simulatorModel,"atom-type-num-list",atom_type_num_list.c_str()); + simulatorModel, "atom-type-num-list", atom_type_num_list.c_str()); KIM_SimulatorModel_CloseTemplateMap(simulatorModel); // validate species selection @@ -155,8 +156,9 @@ void KimInteractions::do_setup(int narg, char **arg) for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) { species_is_supported = false; if (atom_type_sym == "NULL") continue; - for (int i=0; i < sim_num_species; ++i) { - KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species); + for (int i = 0; i < sim_num_species; ++i) { + KIM_SimulatorModel_GetSupportedSpecies( + simulatorModel, i, &sim_species); if (atom_type_sym == sim_species) species_is_supported = true; } if (!species_is_supported) { @@ -173,29 +175,37 @@ void KimInteractions::do_setup(int narg, char **arg) int sim_fields, sim_lines; const char *sim_field, *sim_value; KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields); - for (int i=0; i < sim_fields; ++i) { + for (int i = 0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( - simulatorModel,i,&sim_lines,&sim_field); + simulatorModel, i, &sim_lines, &sim_field); - if (0 == strcmp(sim_field,"units")) { - KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel,i,0,&sim_value); - if (0 != strcmp(sim_value,update->unit_style)) + if (strcmp(sim_field,"units") == 0) { + KIM_SimulatorModel_GetSimulatorFieldLine( + simulatorModel, i, 0, &sim_value); + if (strcmp(sim_value,update->unit_style) != 0) error->all(FLERR,"Incompatible units for KIM Simulator Model"); } } int sim_model_idx=-1; - for (int i=0; i < sim_fields; ++i) { + for (int i = 0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel,i,&sim_lines,&sim_field); - if (0 == strcmp(sim_field,"model-defn")) { - if (domain->periodicity[0]&&domain->periodicity[1]&&domain->periodicity[2]) input->one("variable kim_periodic equal 1"); - else if (domain->periodicity[0]&&domain->periodicity[1]&&!domain->periodicity[2]) input->one("variable kim_periodic equal 2"); - else input->one("variable kim_periodic equal 0"); - sim_model_idx = i; - for (int j=0; j < sim_lines; ++j) { + if (strcmp(sim_field,"model-defn") == 0) { + if (domain->periodicity[0]&& + domain->periodicity[1]&& + domain->periodicity[2]) + input->one("variable kim_periodic equal 1"); + else if (domain->periodicity[0]&& + domain->periodicity[1]&& + !domain->periodicity[2]) + input->one("variable kim_periodic equal 2"); + else input->one("variable kim_periodic equal 0"); + sim_model_idx = i; + + for (int j = 0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel,sim_model_idx,j,&sim_value); + simulatorModel, sim_model_idx, j, &sim_value); if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) { // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. @@ -235,7 +245,7 @@ void KimInteractions::do_setup(int narg, char **arg) cmd1 += model_name; std::string cmd2("pair_coeff * * "); - for (int i=0; i < narg; ++i) { + for (int i = 0; i < narg; ++i) { cmd2 += arg[i]; cmd2 += " "; } @@ -258,7 +268,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con if (key != "pair" && key != "charge") error->one(FLERR,fmt::format("Unrecognized KEY {} for " "KIM_SET_TYPE_PARAMETERS command", key)); - + std::string filename = words[2]; std::vector species(words.begin()+3,words.end()); if ((int)species.size() != atom->ntypes) From 39c5f63a0d152721e9d111dc3bfe8c1fa1131c16 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 16:49:58 -0600 Subject: [PATCH 53/84] Remove the unnecessary delimiter and fix the code accordingly --- src/KIM/kim_interactions.cpp | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 9675601888..398e32108a 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -129,14 +129,13 @@ void KimInteractions::do_setup(int narg, char **arg) if (simulatorModel) { if (!fixed_types) { - std::string delimiter(""); - std::string atom_type_sym_list; - std::string atom_type_num_list; + std::string atom_type_sym_list(arg[0]); + std::string atom_type_num_list = + fmt::format("{}", species_to_atomic_no(arg[0])); - for (int i = 0; i < narg; i++) { - atom_type_sym_list += delimiter + arg[i]; - atom_type_num_list += delimiter + std::to_string(species_to_atomic_no(arg[i])); - delimiter = " "; + for (int i = 1; i < narg; ++i) { + atom_type_sym_list += fmt::format(" {}", arg[i]); + atom_type_num_list += fmt::format(" {}", species_to_atomic_no(arg[i])); } KIM_SimulatorModel_AddTemplateMap( From 2aa26a1b8f4d9c8ed26b49576b68fdc1111fdaae Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 17:04:58 -0600 Subject: [PATCH 54/84] Update the kim_query assertions --- unittest/commands/test_kim_commands.cpp | 30 +++++++------------------ 1 file changed, 8 insertions(+), 22 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 186fe73467..debaa5fccc 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -429,17 +429,10 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("print \"${latconst_1}\""); - // std::string output = ::testing::internal::GetCapturedStdout(); - // if (!verbose) std::cout << output; - // ASSERT_THAT(output, MatchesRegex("print.*3.234055244384789.*")); - - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("print \"${latconst_2}\""); - // output = ::testing::internal::GetCapturedStdout(); - // if (!verbose) std::cout << output; - // ASSERT_THAT(output, MatchesRegex("print.*5.167650199630013.*")); + // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + // std::string("3.234055244384789"))); + // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + // std::string("5.167650199630013"))); // if (!verbose) ::testing::internal::CaptureStdout(); // lmp->input->one("clear"); @@ -450,12 +443,8 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("print \"${latconst}\""); - // output = ::testing::internal::GetCapturedStdout(); - // if (!verbose) std::cout << output; - // ASSERT_THAT(output, - // MatchesRegex("print.*3.234055244384789.*5.167650199630013.*")); + // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == + // std::string("3.234055244384789 5.167650199630013"))); // squery = "kim_query latconst list get_lattice_constant_hexagonal "; // squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; @@ -471,11 +460,8 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("print \"${alpha}\""); - // output = ::testing::internal::GetCapturedStdout(); - // if (!verbose) std::cout << output; - // ASSERT_THAT(output, MatchesRegex("print.*1.654960564704273e-05.*")); + // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == + // std::string("1.654960564704273e-05"))); } } // namespace LAMMPS_NS From c76eb66286f7c6744373f7d47181cb5a941d8d25 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 17:06:42 -0600 Subject: [PATCH 55/84] Update the EXPECTT_TRUE to ASSERT_TRUE --- unittest/commands/test_kim_commands.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index debaa5fccc..33d96332e4 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -429,9 +429,9 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == // std::string("3.234055244384789"))); - // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == // std::string("5.167650199630013"))); // if (!verbose) ::testing::internal::CaptureStdout(); @@ -443,7 +443,7 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == + // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == // std::string("3.234055244384789 5.167650199630013"))); // squery = "kim_query latconst list get_lattice_constant_hexagonal "; @@ -460,7 +460,7 @@ TEST_F(KimCommandsTest, kim_query) // lmp->input->one(squery); // if (!verbose) ::testing::internal::GetCapturedStdout(); - // EXPECT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == + // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == // std::string("1.654960564704273e-05"))); } } // namespace LAMMPS_NS From 47be98ca77536cd57bc80f89b8fcb0885e86bb98 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 19:13:53 -0600 Subject: [PATCH 56/84] Adding the missing header file --- src/KIM/kim_init.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index bd45b1d75a..0fb450800c 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -68,6 +68,7 @@ #include "modify.h" #include "universe.h" #include "variable.h" +#include "fmt/format.h" #include From 420b0c4a224a80925096cfa70806d18c5efa063a Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 10 Nov 2020 19:14:33 -0600 Subject: [PATCH 57/84] Update the error message --- src/KIM/kim_param.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 900e13e09c..f3fb108db9 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -64,6 +64,7 @@ #include "modify.h" #include "pair_kim.h" #include "variable.h" +#include "fmt/format.h" #include #include @@ -118,8 +119,11 @@ void get_kim_unit_names( chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if ((strcmp(system, "lj") == 0)) { - error->all(FLERR, "LAMMPS unit_style lj not supported by KIM models"); + } else if (strcmp(system,"lj") == 0 || + strcmp(system,"micro") ==0 || + strcmp(system,"nano")==0) { + error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " + "by KIM models", system)); } else error->all(FLERR, "Unknown unit_style"); } From 80d9b22105ba633bcef8e16c0f57549be0bb5152 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 14 Nov 2020 16:52:26 +0100 Subject: [PATCH 58/84] yaml file for bond gaussian --- .../force-styles/tests/bond-gaussian.yaml | 87 +++++++++++++++++++ 1 file changed, 87 insertions(+) create mode 100644 unittest/force-styles/tests/bond-gaussian.yaml diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml new file mode 100644 index 0000000000..92157d7155 --- /dev/null +++ b/unittest/force-styles/tests/bond-gaussian.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 29 Oct 2020 +date_generated: Sat Nov 14 16:49:01 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + bond gaussian +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: gaussian +bond_coeff: ! | + 1 300.0 1 0.0100 0.098 1.45 + 2 300.0 2 0.0128 0.375 1.37 0.0730 0.148 2.63 + 3 300.0 3 0.0003 0.657 1.61 0.0050 0.360 1.07 0.0048 0.157 1.31 + 4 300.0 1 0.0100 0.098 2.45 + 5 300.0 1 0.0100 0.098 2.85 +equilibrium: 5 1.45 1.37 1.61 2.45 2.85 +extract: ! "" +natoms: 29 +init_energy: 194.978038221632 +init_stress: ! |- + -2.4024989684355553e+01 -3.8521513996632500e+01 -1.0851224048428129e+01 1.2562604359180053e+01 1.3677283516797356e+01 4.3206731051245653e+00 +init_forces: ! |2 + 1 -1.7791337913398690e+00 -5.2745532425491986e+00 -1.9333096530222391e+00 + 2 7.8999913149794128e-293 6.5010830500033665e-293 -9.2980646648301405e-293 + 3 2.4197086198752562e+01 -1.2911571268065043e+01 -1.2153319969868038e+01 + 4 -3.5002110421521651e+00 9.8124800657318079e-01 -2.4834895420880554e+00 + 5 -8.7934593181833831e-01 -1.3513167937313169e+00 4.4900533574430685e+00 + 6 -1.9224405194016612e+01 1.9525383982308810e+01 1.1251608936919853e+01 + 7 2.6580140740726381e-131 -1.3633763941647238e-130 -6.8018769495047054e-130 + 8 1.4462104594211977e+00 -1.2568711136582216e+00 7.3991622652588918e-01 + 9 1.2099652614352605e-300 1.3032068217192395e-300 5.3545155818429412e-300 + 10 1.8282673669124623e+01 -6.7893037436650294e-01 1.0475143579619905e+01 + 11 -9.5181855408160265e-01 -2.3577388099405021e+00 -3.8685744266264179e+00 + 12 -1.1761121482537199e+01 -1.1840691118605761e+01 8.9587696830512531e+00 + 13 3.9348879648968196e+00 -1.5566010373601853e+00 -7.3956496855403397e-02 + 14 -1.5580348688551586e+00 3.1703943744370217e-01 -4.0404862787928506e+00 + 15 -1.0483110905921594e-01 4.0280962447539723e+00 1.4354708657826634e+00 + 16 -8.1019563183350432e+00 1.2376506087197068e+01 -1.2797826282089627e+01 + 17 -9.6845722000297944e-125 6.7536031200741501e-125 2.5693469616608658e-124 + 18 5.0042083741224387e-291 3.2014176819490257e-291 6.0624670892900674e-291 + 19 -5.0042167517970120e-291 -3.2014265949545701e-291 -6.0624614384187022e-291 + 20 8.3776745733654894e-297 8.9130055442585484e-297 -5.6508713648842736e-297 + 21 5.0373663727594610e-296 1.1676684296048456e-296 8.1823232295641435e-296 + 22 -5.1857245273845906e-296 -1.2567112623130275e-296 -8.1358238807042024e-296 + 23 1.4835815462512912e-297 8.9042832708182009e-298 -4.6499348859940937e-298 + 24 6.5124799547612842e-295 -1.0579059065054233e-295 5.4786730014873485e-295 + 25 -6.5176382072810523e-295 1.0492453069148130e-295 -5.4792561056911984e-295 + 26 5.1582525197680877e-298 8.6605995906103569e-298 5.8310420384964103e-299 + 27 -1.5677247388593395e-295 -1.8232011058192963e-295 -3.8038051984576450e-296 + 28 -3.2483754529644398e-299 1.3960035208884715e-299 -2.1978823514938368e-299 + 29 1.5680495764046360e-295 1.8230615054672073e-295 3.8060030808091389e-296 +run_energy: 194.96889016686 +run_stress: ! |- + -2.4084235648269384e+01 -3.8596877573973650e+01 -1.0971337511117875e+01 1.2627485208541385e+01 1.3589007837800324e+01 4.4518443361436777e+00 +run_forces: ! |2 + 1 -1.7800915383536471e+00 -5.2662174638478936e+00 -1.9311810441446928e+00 + 2 9.1200716389742962e-293 7.5205784896271243e-293 -1.0695855329374170e-292 + 3 2.4188774318819682e+01 -1.2910730800434983e+01 -1.2139174094227805e+01 + 4 -3.4905807721708837e+00 9.7423802985974728e-01 -2.4827066691937869e+00 + 5 -8.7826414385513407e-01 -1.3507945719900971e+00 4.4847167409249762e+00 + 6 -1.9198711248640532e+01 1.9501343007070176e+01 1.1259539605043198e+01 + 7 4.0781500460380220e-131 -2.0934766207882755e-130 -1.0411772151605081e-129 + 8 1.4035232720380466e+00 -1.2181526258990241e+00 7.2552718656771575e-01 + 9 1.4877356608185432e-300 1.5947265521745610e-300 6.5759628249586203e-300 + 10 1.8340705485218969e+01 -7.9602516938863732e-01 1.0533434146468263e+01 + 11 -9.4713695434855716e-01 -2.3455928036230933e+00 -3.8477133980837270e+00 + 12 -1.1753841378581289e+01 -1.1839528950721563e+01 8.9356024501072664e+00 + 13 3.9289793641831325e+00 -1.5460483921060724e+00 -7.3078087497547045e-02 + 14 -1.5515717239320088e+00 3.1019421574866657e-01 -4.0233193667488729e+00 + 15 -1.1312732638809736e-01 4.0290637402465492e+00 1.4439547691915919e+00 + 16 -8.1486573539896803e+00 1.2458251785086224e+01 -1.2885602238406578e+01 + 17 -8.5522515805489358e-125 5.9749160301406998e-125 2.2702237597406565e-124 + 18 2.5382954259673697e-291 1.6282298856292719e-291 3.0672317979786876e-291 + 19 -2.5383561239391082e-291 -1.6282944740463789e-291 -3.0671910793881731e-291 + 20 6.0697971738423079e-296 6.4588417107197222e-296 -4.0718590514496707e-296 + 21 3.1636825215784415e-296 7.4502521705718285e-297 5.0914419661316058e-296 + 22 -3.2413538119513539e-296 -7.9143971383319095e-297 -5.0672219270657353e-296 + 23 7.7671290372912634e-298 4.6414496776008138e-298 -2.4220039065870281e-298 + 24 1.1528889554480086e-295 -1.8584672369333140e-296 9.7061626349018667e-296 + 25 -1.1544439355951613e-295 1.8323577266329387e-296 -9.7079719071127095e-296 + 26 1.5549801471527681e-298 2.6109510300375245e-298 1.8092722108425850e-299 + 27 -1.0502291554946705e-295 -1.2226612584790533e-295 -2.5738911540368265e-296 + 28 -1.8342692926757559e-299 7.8715078988712594e-300 -1.2385711775450889e-299 + 29 1.0504125824239381e-295 1.2225825434000646e-295 2.5751297252143716e-296 +... From af179f9901d7015499c99a15d7fde3e8b323d53f Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 14 Nov 2020 17:20:13 +0100 Subject: [PATCH 59/84] yaml file for angle gaussian --- .../force-styles/tests/angle-gaussian.yaml | 86 +++++++++++++++++++ 1 file changed, 86 insertions(+) create mode 100644 unittest/force-styles/tests/angle-gaussian.yaml diff --git a/unittest/force-styles/tests/angle-gaussian.yaml b/unittest/force-styles/tests/angle-gaussian.yaml new file mode 100644 index 0000000000..0103811913 --- /dev/null +++ b/unittest/force-styles/tests/angle-gaussian.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 29 Oct 2020 +date_generated: Sat Nov 14 17:18:12 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle gaussian +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: gaussian +angle_coeff: ! | + 1 300.0 3 0.2189 8.66 88.1 0.5439 9.94 142.7 0.2307 17.14 167.0 + 2 300.0 3 0.0214 14.29 85.3 0.3934 18.22 118.1 0.9411 31.21 136.2 + 3 300.0 2 0.2189 8.66 88.1 0.5439 9.94 142.7 + 4 300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1 +equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628 +extract: ! "" +natoms: 29 +init_energy: 57.7940091589437 +init_stress: ! |2- + 1.8540667929702014e-02 -2.1128225814185397e-02 2.5875578844833853e-03 1.9120388327532396e-02 4.4564216146325795e-03 9.8400107526492309e-03 +init_forces: ! |2 + 1 2.0043481356521267e-03 -2.0981767618283602e-04 -2.3209495543181176e-03 + 2 3.5529860865363239e-05 2.8767662992335252e-04 2.3132719898919820e-04 + 3 -3.8667546050125514e-04 2.0816982895064929e-03 3.3491343253347289e-03 + 4 -4.7471002298472755e-04 -1.0657600563862162e-03 2.4796171798629677e-04 + 5 -1.6406411064805123e-03 -1.9359456692002001e-03 -9.0394626833801086e-04 + 6 7.6979393607576755e-03 -8.1291748957998018e-03 -9.9817242122740776e-03 + 7 -4.2572919294439045e-03 3.8055081960951839e-03 -9.2914562787063215e-04 + 8 -5.6354813852788994e-03 -2.4077018853792594e-03 2.2075705642764603e-02 + 9 -8.5366182106296319e-04 7.7489027943554716e-04 4.3064306944232773e-06 + 10 5.1692145475614156e-03 1.1913856117509856e-02 -1.2167886610859078e-02 + 11 -1.1932769900266460e-03 -5.6695560883419894e-04 6.3912856495926295e-04 + 12 1.5380901789534356e-03 -4.4133578770737883e-03 -3.1448353955117270e-03 + 13 1.0633492902104076e-04 2.6203621306745674e-04 1.4238358783950607e-04 + 14 7.0133753297702093e-04 -2.4463789752656221e-04 -2.8963548243354467e-04 + 15 4.8989433563144716e-04 -2.8356800785119403e-04 8.3150095382329269e-04 + 16 -3.7177027531705075e-03 6.9883235686930205e-04 1.9103996085473906e-03 + 17 4.1675258752988943e-04 -5.6757850817313379e-04 3.0627512066648804e-04 + 18 2.4034769486436930e-04 2.5116260424105398e-03 -1.0192991295370015e-02 + 19 -2.9428816898762833e-03 -3.6662332265825250e-03 4.3652227193094872e-03 + 20 2.7025339950119140e-03 1.1546071841719852e-03 5.8277685760605271e-03 + 21 2.8475989038751108e-03 3.5647233204607149e-03 -1.0653298109293498e-02 + 22 -5.0707463777986093e-03 -3.4572321794689781e-03 3.7660889578173145e-03 + 23 2.2231474739234985e-03 -1.0749114099173709e-04 6.8872091514761841e-03 + 24 -2.2557311483102044e-03 8.7681606485922377e-03 -5.2202265270714686e-03 + 25 -1.8094194422620109e-03 -6.0622399916731113e-03 9.9144196300429460e-04 + 26 4.0651505905722153e-03 -2.7059206569191264e-03 4.2287845640671742e-03 + 27 -1.1419349153643011e-03 9.3743910881221686e-03 -3.1932287532239921e-03 + 28 -2.4969086656509735e-03 -5.6050861901068560e-03 1.3020567790072643e-04 + 29 3.6388435810152746e-03 -3.7693048980153125e-03 3.0630230753232656e-03 +run_energy: 57.7939328926191 +run_stress: ! |2- + 1.8333297775264226e-02 -2.1096486667701031e-02 2.7631888924368117e-03 1.9016013391593267e-02 4.3940373471828961e-03 9.6831700037143531e-03 +run_forces: ! |2 + 1 1.9869422162142472e-03 -1.9353557824978272e-04 -2.3006702071328641e-03 + 2 3.3476059893797837e-05 2.7319932557553025e-04 2.2063210015606759e-04 + 3 -3.4876540425126176e-04 2.0590710647431592e-03 3.3392846732858885e-03 + 4 -4.7868102566407460e-04 -1.0516647507108046e-03 2.6031681319326416e-04 + 5 -1.6499221858598965e-03 -1.9312689427161936e-03 -9.0479891915083840e-04 + 6 7.7122074651881124e-03 -8.1501276471632952e-03 -1.0025269020742612e-02 + 7 -4.2683877840090532e-03 3.8176212404067746e-03 -9.3444409464597659e-04 + 8 -5.6308797825345026e-03 -2.3959292864231662e-03 2.2111508090050601e-02 + 9 -8.5650859745461569e-04 7.7767395513096715e-04 5.1882091688871450e-06 + 10 5.1639019878229383e-03 1.1894316899845880e-02 -1.2166342881754515e-02 + 11 -1.1924185597197892e-03 -5.6615421744289282e-04 6.3860767740208757e-04 + 12 1.5195074473272755e-03 -4.4151667225361133e-03 -3.1180448718694286e-03 + 13 1.0363114665204553e-04 2.5647171532249322e-04 1.4526915428658157e-04 + 14 7.0368317634416993e-04 -2.2809763878071953e-04 -2.8897971051002481e-04 + 15 4.9492006640407434e-04 -2.7632678493888751e-04 8.0977392634859263e-04 + 16 -3.7088817774414895e-03 6.9716958266289306e-04 1.9018611181369511e-03 + 17 4.1617555108802267e-04 -5.6725221472584374e-04 3.0610794377733961e-04 + 18 2.4756430759883402e-04 2.4867826389144984e-03 -1.0052208969303231e-02 + 19 -2.8956245324249508e-03 -3.6148801680506949e-03 4.3154199446524145e-03 + 20 2.6480602248261167e-03 1.1280975291361967e-03 5.7367890246508169e-03 + 21 2.8270003409956433e-03 3.5141039792481541e-03 -1.0563471348354937e-02 + 22 -5.0172695982285236e-03 -3.4085472370788878e-03 3.7417759205389629e-03 + 23 2.1902692572328803e-03 -1.0555674216926607e-04 6.8216954278159728e-03 + 24 -2.2433452545004657e-03 8.7085710861042054e-03 -5.1795033574261800e-03 + 25 -1.7836848781861761e-03 -6.0195638750124483e-03 9.8492810012785017e-04 + 26 4.0270301326866421e-03 -2.6890072110917563e-03 4.1945752572983301e-03 + 27 -1.1493082457243627e-03 9.3604335737891321e-03 -3.1700077185484042e-03 + 28 -2.4838761558667495e-03 -5.5967979792576599e-03 1.2157136916697260e-04 + 29 3.6331844015911122e-03 -3.7636355945314713e-03 3.0484363493814316e-03 +... From 6ff269b1ebe86b7faadd81fb04a416e90e341315 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 16 Nov 2020 15:49:37 -0700 Subject: [PATCH 60/84] Kokkos ReaxFF tweaks --- doc/src/package.rst | 3 +-- src/KOKKOS/kokkos.cpp | 3 --- src/KOKKOS/kokkos_type.h | 2 +- 3 files changed, 2 insertions(+), 6 deletions(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index 238dc50115..725536310a 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -448,8 +448,7 @@ does not require atomic operations in the calculation of pair forces. For that reason, *full* is the default setting for GPUs. However, when running on CPUs, a *half* neighbor list is the default because it are often faster, just as it is for non-accelerated pair styles. Similarly, -the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If not explicitly set, the value of -*neigh/qeq* will match *neigh*\ . +the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package threads only over atoms. However, for small systems, this may not expose diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index fe72981d50..64455fef4f 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -199,7 +199,6 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) #endif neigh_thread = 0; neigh_thread_set = 0; - neighflag_qeq_set = 0; if (ngpus > 0) { neighflag = FULL; neighflag_qeq = FULL; @@ -314,7 +313,6 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = HALF; } else error->all(FLERR,"Illegal package kokkos command"); - if (!neighflag_qeq_set) neighflag_qeq = neighflag; iarg += 2; } else if (strcmp(arg[iarg],"neigh/qeq") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); @@ -326,7 +324,6 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag_qeq = HALF; } else error->all(FLERR,"Illegal package kokkos command"); - neighflag_qeq_set = 1; iarg += 2; } else if (strcmp(arg[iarg],"binsize") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 5930a9e207..580b22d35f 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -405,7 +405,7 @@ struct s_EV_FLOAT_REAX { E_FLOAT evdwl; E_FLOAT ecoul; E_FLOAT v[6]; - E_FLOAT ereax[10]; + E_FLOAT ereax[9]; KOKKOS_INLINE_FUNCTION s_EV_FLOAT_REAX() { evdwl = 0; From 4e2a1efdf90c402c53c5fe336c3485a8d132afad Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 08:19:35 -0600 Subject: [PATCH 61/84] Fix the white space and indentation --- src/KIM/kim_interactions.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 398e32108a..ac54b4e1a4 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -189,7 +189,7 @@ void KimInteractions::do_setup(int narg, char **arg) int sim_model_idx=-1; for (int i = 0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( - simulatorModel,i,&sim_lines,&sim_field); + simulatorModel, i, &sim_lines, &sim_field); if (strcmp(sim_field,"model-defn") == 0) { if (domain->periodicity[0]&& domain->periodicity[1]&& @@ -200,7 +200,8 @@ void KimInteractions::do_setup(int narg, char **arg) !domain->periodicity[2]) input->one("variable kim_periodic equal 2"); else input->one("variable kim_periodic equal 0"); - sim_model_idx = i; + + sim_model_idx = i; for (int j = 0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( From fc140af11583aee5f3fdac631fd0f6a94a5e4ff6 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 08:27:18 -0600 Subject: [PATCH 62/84] Add the missing header file, and remove unnecessary fclose --- src/KIM/kim_interactions.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index ac54b4e1a4..7dc3d78249 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -68,6 +68,7 @@ #include "update.h" #include "fmt/format.h" +#include #include #include #include @@ -274,9 +275,11 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con if ((int)species.size() != atom->ntypes) error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command"); - FILE *fp; - fp = fopen(filename.c_str(),"r"); - if (fp == nullptr) error->one(FLERR,"Parameter file not found"); + FILE *fp = nullptr; + if (comm->me == 0) { + fp = fopen(filename.c_str(),"r"); + if (fp == nullptr) error->one(FLERR,"Parameter file not found"); + } char line[MAXLINE], *ptr; int n, eof = 0; @@ -312,7 +315,6 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con input->one(fmt::format("set type {} charge {}",ia+1,words[1])); } } - fclose(fp); } /* ---------------------------------------------------------------------- */ From 56bf60dd9e5bcdd4c3e492ff217224c1bfb9abf7 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 08:36:42 -0600 Subject: [PATCH 63/84] Clean up and update to use fmt::format when possible --- src/KIM/kim_interactions.cpp | 29 +++++++++++++---------------- 1 file changed, 13 insertions(+), 16 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 7dc3d78249..e902cdccfe 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -16,6 +16,7 @@ Ryan S. Elliott (UMN) Ellad B. Tadmor (UMN) Ronald Miller (Carleton U) + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -130,14 +131,14 @@ void KimInteractions::do_setup(int narg, char **arg) if (simulatorModel) { if (!fixed_types) { - std::string atom_type_sym_list(arg[0]); + std::string atom_type_sym_list = + fmt::format("{}", fmt::join(arg, arg + narg, " ")); + std::string atom_type_num_list = fmt::format("{}", species_to_atomic_no(arg[0])); - for (int i = 1; i < narg; ++i) { - atom_type_sym_list += fmt::format(" {}", arg[i]); + for (int i = 1; i < narg; ++i) atom_type_num_list += fmt::format(" {}", species_to_atomic_no(arg[i])); - } KIM_SimulatorModel_AddTemplateMap( simulatorModel, "atom-type-sym-list", atom_type_sym_list.c_str()); @@ -187,7 +188,7 @@ void KimInteractions::do_setup(int narg, char **arg) } } - int sim_model_idx=-1; + bool no_model_definition = true; for (int i = 0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel, i, &sim_lines, &sim_field); @@ -202,11 +203,12 @@ void KimInteractions::do_setup(int narg, char **arg) input->one("variable kim_periodic equal 2"); else input->one("variable kim_periodic equal 0"); - sim_model_idx = i; + // KIM Simulator Model has a Model definition + no_model_definition = false; for (int j = 0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel, sim_model_idx, j, &sim_value); + simulatorModel, i, j, &sim_value); if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) { // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. @@ -227,7 +229,7 @@ void KimInteractions::do_setup(int narg, char **arg) } } - if (sim_model_idx < 0) + if (no_model_definition) error->all(FLERR,"KIM Simulator Model has no Model definition"); KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel); @@ -242,14 +244,9 @@ void KimInteractions::do_setup(int narg, char **arg) // NOTE: all references to arg must appear before calls to input->one() // as that will reset the argument vector. - std::string cmd1("pair_style kim "); - cmd1 += model_name; - - std::string cmd2("pair_coeff * * "); - for (int i = 0; i < narg; ++i) { - cmd2 += arg[i]; - cmd2 += " "; - } + auto cmd1 = fmt::format("pair_style kim {}", model_name); + auto cmd2 = + fmt::format("pair_coeff * * {}", fmt::join(arg, arg + narg, " ")); input->one(cmd1); input->one(cmd2); From 90b06781dbc2e944cf281f31809b72f59eaa8776 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 09:33:46 -0600 Subject: [PATCH 64/84] Remove the unnecessary if condition and update the echo --- src/KIM/kim_property.cpp | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 88fa16e60a..17d8778c7a 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -100,11 +100,7 @@ void kimProperty::command(int narg, char **arg) error->all(FLERR, msg); } - if (comm->me == 0) { - std::string msg; - msg = "#=== kim-property ===========================================\n"; - input->write_echo(msg); - } + input->write_echo("#=== kim-property ===========================================\n"); // Get the kim_str ptr to the data associated with a kim_property_str // variable From 86d3761ec5596f0c61093905fd56b0fc49866613 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 11:14:56 -0600 Subject: [PATCH 65/84] Remove the unnecessary echo function --- src/KIM/kim_param.h | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index e4fc5ce59a..3e20207cca 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -77,9 +77,6 @@ public: ~KimParam(); void command(int, char **); - -private: - void echo_var_assign(const std::string &name, const std::string &value) const; }; } // namespace LAMMPS_NS From a40301bc2147edddf961e5f6e4dcad75068c77d4 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 11:15:54 -0600 Subject: [PATCH 66/84] Clean up the interface, remove sstream and update to use the fmt::format, update the headers, remove the unnecessary echo function --- src/KIM/kim_param.cpp | 194 ++++++++++++++++++------------------------ 1 file changed, 81 insertions(+), 113 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index f3fb108db9..5b026cf67b 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -63,11 +63,14 @@ #include "input.h" #include "modify.h" #include "pair_kim.h" +#include "utils.h" #include "variable.h" #include "fmt/format.h" +#include #include -#include +#include +#include extern "C" { @@ -257,7 +260,7 @@ void KimParam::command(int narg, char **arg) // Parameter name char *paramname = nullptr; // Variable name - char *varname = nullptr; + std::string varname; // Loop over all the arguments for (int i = 1; i < narg;) { @@ -281,15 +284,13 @@ void KimParam::command(int narg, char **arg) if (kim_error) error->all(FLERR, "KIM GetParameterMetadata returned error"); - if (strcmp(paramname, str_name) == 0) - break; + if (strcmp(paramname, str_name) == 0) break; } if (param_index >= numberOfParameters) { - std::string msg("Wrong argument in kim_param get command.\n"); - msg += "This Model does not have the requested '"; - msg += paramname; - msg += "' parameter"; + auto msg = fmt::format("Wrong argument in kim_param get command.\n" + "This Model does not have the requested '{}' " + "parameter", paramname); error->all(FLERR, msg); } @@ -303,60 +304,53 @@ void KimParam::command(int narg, char **arg) // Check to see if the indices range contains // only integer numbers and/or range : if (argtostr.find_first_not_of("0123456789:") != std::string::npos) { - std::string msg("Illegal index_range.\n"); - msg += "Expected integer parameter(s) instead of '"; - msg += argtostr; - msg += "' in index_range"; + auto msg = fmt::format("Illegal index_range.\nExpected integer " + "parameter(s) instead of '{}' in " + "index_range", argtostr); error->all(FLERR, msg); } std::string::size_type npos = argtostr.find(':'); if (npos != std::string::npos) { argtostr[npos] = ' '; - std::stringstream str(argtostr); - str >> nlbound >> nubound; + auto words = utils::split_words(argtostr); + nlbound = atoi(words[0].c_str()); + nubound = atoi(words[1].c_str()); + if (nubound < 1 || nubound > extent || nlbound < 1 || nlbound > nubound) { - std::string msg("Illegal index_range '"); - msg += std::to_string(nlbound) + "-"; - msg += std::to_string(nubound) + "' for '"; - msg += paramname; - msg += "' parameter with the extent of '"; - msg += std::to_string(extent); - msg += "'"; + auto msg = fmt::format("Illegal index_range '{}-{}' for '{}' " + "parameter with the extent of '{}'", + nlbound, nubound, paramname, extent); error->all(FLERR, msg); } } else { - std::stringstream str(argtostr); - str >> nlbound; + nlbound = atoi(argtostr.c_str()); + if (nlbound < 1 || nlbound > extent) { - std::string msg("Illegal index '"); - msg += std::to_string(nlbound) + "' for '"; - msg += paramname; - msg += "' parameter with the extent of '"; - msg += std::to_string(extent); - msg += "'"; + auto msg = fmt::format("Illegal index '{}' for '{}' parameter " + "with the extent of '{}'", nlbound, + paramname, extent); error->all(FLERR, msg); } + nubound = nlbound; } } else { - std::string msg("Wrong number of arguments in "); - msg += "'kim_param get' command.\n"; - msg += "Index range after parameter name is mandatory"; + std::string msg("Wrong number of arguments in 'kim_param get' "); + msg += "command.\nIndex range after parameter name is mandatory"; error->all(FLERR, msg); } int const nvars = nubound - nlbound + 1; - char **varsname = nullptr; + std::vector varsname; if (i < narg) { // Get the variable/variable_base name varname = arg[i++]; } else { - std::string msg("Wrong number of arguments in "); - msg += "'kim_param get' command.\n"; - msg += "The LAMMPS variable name is mandatory"; + std::string msg("Wrong number of arguments in 'kim_param get' "); + msg += "command.\nThe LAMMPS variable name is mandatory"; error->all(FLERR, msg); } @@ -366,56 +360,47 @@ void KimParam::command(int narg, char **arg) if (nvars > 1) { if (i < narg) { if (strcmp(arg[i], "split") == 0) { - varsname = new char *[nvars]; + varsname.resize(nvars); for (int j = 0, k = nlbound; j < nvars; ++j, ++k) { - std::stringstream str; - str << varname << "_" << k; - varsname[j] = const_cast(str.str().c_str()); + varsname[j] = fmt::format("{}_{}", varname, k); } } else if (strcmp(arg[i], "list") == 0) { list_requested = true; - varsname = new char *[1]; + varsname.resize(1); varsname[0] = varname; // Default explicit (optional) formatarg } else if (i - 1 + nvars < narg) { - varsname = new char *[nvars]; + varsname.resize(nvars); --i; - for (int j = 0; j < nvars; ++j, ++i) - varsname[j] = arg[i]; + for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i]; if (i < narg) { - if (strcmp(arg[i], "explicit") == 0) - ++i; + if (strcmp(arg[i], "explicit") == 0) ++i; } } else { - std::string msg("Wrong number of arguments in "); - msg += "'kim_param get' command.\nThe LAMMPS '"; - msg += std::to_string(nvars); - msg += "' variable names or '"; - msg += varname; - msg += " split' is mandatory"; + auto msg = + fmt::format("Wrong number of arguments in 'kim_param get' " + "command.\nThe LAMMPS '{}' variable names or " + "'{} split' is mandatory", nvars, varname); error->all(FLERR, msg); } } else { - std::string msg("Wrong number of arguments in "); - msg += "'kim_param get' command.\nThe LAMMPS '"; - msg += std::to_string(nvars); - msg += "' variable names or '"; - msg += varname; - msg += " split/list' is mandatory"; + auto msg = + fmt::format("Wrong number of arguments in 'kim_param get' " + "command.\nThe LAMMPS '{}' variable names or " + "'{} split/list' is mandatory", nvars, varname); error->all(FLERR, msg); } } else { - varsname = new char *[1]; + varsname.resize(1); if (i < narg) { if (strcmp(arg[i], "split") == 0) { - std::stringstream str; - str << varname << "_" << nlbound; - varsname[0] = const_cast(str.str().c_str()); + varsname[0] = fmt::format("{}_{}", varname, nlbound); ++i; } else { if ((strcmp(arg[i], "list") == 0) || - (strcmp(arg[i], "explicit") == 0)) + (strcmp(arg[i], "explicit") == 0)) ++i; + varsname[0] = varname; } } else { @@ -423,98 +408,90 @@ void KimParam::command(int narg, char **arg) } } - char **varcmd = new char *[3]; - varcmd[1] = const_cast("string"); - if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Double)) { if (list_requested) { - std::stringstream str; + std::string str; double V; { kim_error = KIM_Model_GetParameterDouble(pkim, param_index, nlbound - 1, &V); if (kim_error) error->all(FLERR, "KIM GetParameterDouble returned error"); - str << V; + + str = fmt::format("{}", V); } for (int j = 1; j < nvars; ++j) { kim_error = KIM_Model_GetParameterDouble(pkim, param_index, nlbound - 1 + j, &V); if (kim_error) error->all(FLERR, "KIM GetParameterDouble returned error"); - str << " " << V; + + str += fmt::format(" {}", V); } - varcmd[0] = varsname[0]; - varcmd[2] = const_cast(str.str().c_str()); - input->variable->set(3, varcmd); - echo_var_assign(varcmd[0], varcmd[2]); + + auto setcmd = fmt::format("{} string {}", varsname[0], str); + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); + } else { + double V; for (int j = 0; j < nvars; ++j) { - varcmd[0] = varsname[j]; - double V; kim_error = KIM_Model_GetParameterDouble(pkim, param_index, nlbound - 1 + j, &V); if (kim_error) error->all(FLERR, "KIM GetParameterDouble returned error"); - std::stringstream str; - str << V; - varcmd[2] = const_cast(str.str().c_str()); - input->variable->set(3, varcmd); - echo_var_assign(varcmd[0], varcmd[2]); + + auto setcmd = fmt::format("{} string {}", varsname[j], V); + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); } } } else if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) { if (list_requested) { - std::stringstream str; + std::string str; int V; { kim_error = KIM_Model_GetParameterInteger(pkim, param_index, nlbound - 1, &V); if (kim_error) error->all(FLERR, "KIM GetParameterInteger returned error"); - str << V; + + str = fmt::format("{}", V); } for (int j = 1; j < nvars; ++j) { kim_error = KIM_Model_GetParameterInteger(pkim, param_index, nlbound - 1 + j, &V); if (kim_error) error->all(FLERR, "KIM GetParameterInteger returned error"); - str << " " << V; + + str += fmt::format(" {}", V); } - varcmd[0] = varsname[0]; - varcmd[2] = const_cast(str.str().c_str()); - input->variable->set(3, varcmd); - echo_var_assign(varcmd[0], varcmd[2]); + + auto setcmd = fmt::format("{} string {}", varsname[0], str); + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); + } else { + int V; for (int j = 0; j < nvars; ++j) { - varcmd[0] = varsname[j]; - int V; kim_error = KIM_Model_GetParameterInteger(pkim, param_index, nlbound - 1 + j, &V); if (kim_error) error->all(FLERR, "KIM GetParameterInteger returned error"); - std::stringstream str; - str << V; - varcmd[2] = const_cast(str.str().c_str()); - input->variable->set(3, varcmd); - echo_var_assign(varcmd[0], varcmd[2]); + + auto setcmd = fmt::format("{} string {}", varsname[j], V); + input->variable->set(setcmd); + input->write_echo(fmt::format("variable {}\n", setcmd)); } } } else error->all(FLERR, "Wrong parameter type"); - - delete[] varcmd; - delete[] varsname; } // End of loop over all the arguments // Set the parameters } else { - std::string set_cmd("pair_coeff * * "); - set_cmd += atom_type_list; - for (int i = 1; i < narg; ++i) { - set_cmd += " "; - set_cmd += arg[i]; - } - input->one(set_cmd); + auto setcmd = fmt::format("pair_coeff * * {} {}", atom_type_list, + fmt::join(arg + 1, arg + narg, " ")); + input->one(setcmd); } } else error->all(FLERR, "This model has No mutable parameters"); @@ -525,12 +502,3 @@ void KimParam::command(int narg, char **arg) input->write_echo(fmt::format("#=== END kim-param {} =====================" "==================\n",kim_param_get_set)); } - -/* ---------------------------------------------------------------------- */ - -void KimParam::echo_var_assign(const std::string &name, - const std::string &value) const -{ - input->write_echo(fmt::format("variable {} string {}\n", - name, value)); -} From 7ec7430c6eded211d60526493de8e4ebcb5474a4 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Thu, 19 Nov 2020 13:29:16 -0600 Subject: [PATCH 67/84] Update KIM.cmake for kim-api-2.2.0 --- cmake/Modules/Packages/KIM.cmake | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index d74b82b036..8420b72fb4 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,4 +1,4 @@ -set(KIM-API_MIN_VERSION 2.1.3) +set(KIM-API_MIN_VERSION 2.2.0) find_package(CURL) if(CURL_FOUND) if(CMAKE_VERSION VERSION_LESS 3.12) @@ -19,13 +19,10 @@ if(CURL_FOUND) target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK) endif() endif() -find_package(PkgConfig QUIET) +find_package(KIM-API ${KIM-API_MIN_VERSION} QUIET CONFIG) set(DOWNLOAD_KIM_DEFAULT ON) -if(PKG_CONFIG_FOUND) - pkg_check_modules(KIM-API QUIET libkim-api>=${KIM-API_MIN_VERSION}) - if(KIM-API_FOUND) +if(KIM-API_FOUND) set(DOWNLOAD_KIM_DEFAULT OFF) - endif() endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) if(DOWNLOAD_KIM) @@ -34,8 +31,8 @@ if(DOWNLOAD_KIM) enable_language(C) enable_language(Fortran) ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz - URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 + URL https://s3.openkim.org/kim-api/kim-api-2.2.0.txz + URL_MD5 e7f944e1593cffd7444679a660607f6c BINARY_DIR build CMAKE_ARGS ${CMAKE_REQUEST_PIC} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -53,11 +50,20 @@ if(DOWNLOAD_KIM) add_library(LAMMPS::KIM UNKNOWN IMPORTED) set_target_properties(LAMMPS::KIM PROPERTIES IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}" - INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api") - target_link_libraries(lammps PRIVATE LAMMPS::KIM) + INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api" + ) add_dependencies(LAMMPS::KIM kim_build) + target_link_libraries(lammps PRIVATE LAMMPS::KIM) + # Set rpath so lammps build directory is relocatable + if("${CMAKE_SYSTEM_NAME}" STREQUAL "Darwin") + set(_rpath_prefix "@loader_path") + else() + set(_rpath_prefix "$ORIGIN") + endif() + set_target_properties(lmp PROPERTIES + BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib" + ) else() - find_package(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) - target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) + find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) + target_link_libraries(lammps PRIVATE KIM-API::kim-api) endif() From 968ca6f7babff1fa4ebdedbeba16acf9a01b9996 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Sun, 22 Nov 2020 02:40:17 -0600 Subject: [PATCH 68/84] Add missing updates to conventional build system --- lib/kim/Install.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 33d0071dde..3ebcb8e237 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -18,12 +18,13 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "2.1.3" +version = "2.2.0" # known checksums for different KIM-API versions. used to validate the download. checksums = { \ '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + '2.2.0' : 'e7f944e1593cffd7444679a660607f6c', \ } From b0d2e4c13561a862c89f396051bcd73434d2e8fa Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 11:41:19 -0600 Subject: [PATCH 69/84] Update the vflag_atom based on the intended use in LAMMPS --- src/KIM/pair_kim.cpp | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index faeda2b69e..82dae0ded8 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -241,7 +241,7 @@ void PairKIM::compute(int eflag, int vflag) comm->reverse_comm_pair(this); } - if ((vflag_atom) && + if ((vflag_atom != 0) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { // flip sign and order of virial if KIM is computing it @@ -651,11 +651,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) // see Pair::ev_setup & Integrate::ev_set() // for values of eflag (0-3) and vflag (0-14) // ------------------------------------------------------------------------- - if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + if ((vflag_atom != 0) && + KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { const double *const fp = &(atom->f[0][0]); const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { @@ -672,11 +672,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } return m; } - if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { buf[m++] = va[6*i+0]; @@ -710,11 +710,11 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } return; } - if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { double *const fp = &(atom->f[0][0]); double *const va = &(vatom[0][0]); for (int i = 0; i < n; i++) { @@ -732,11 +732,11 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } return; } - if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { double *const va=&(vatom[0][0]); for (int i = 0; i < n; i++) { const int j = list[i]; @@ -946,9 +946,9 @@ void PairKIM::set_argument_pointers() } // Set KIM pointer appropriately for particleVirial - if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_required) - && (vflag_atom != 4)) { + if ((vflag_atom == 0) && + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_required)) { // reallocate per-atom virial array if necessary if (atom->nmax > maxvatom) { maxvatom = atom->nmax; @@ -957,9 +957,9 @@ void PairKIM::set_argument_pointers() } } - if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_optional) - && (vflag_atom != 4)) { + if ((vflag_atom == 0) && + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_optional)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, From bb77f294e8056358086c63b9ffa5ee35ac7e12e7 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 20 Nov 2020 11:31:24 -0600 Subject: [PATCH 70/84] Update the KIM_SupportStatus WARNING message to only appear on master node --- src/KIM/pair_kim.cpp | 36 ++++++++++++++++++++---------------- 1 file changed, 20 insertions(+), 16 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 82dae0ded8..2649ac186d 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -1106,25 +1106,29 @@ void PairKIM::set_kim_model_has_flags() } } - if (KIM_SupportStatus_Equal(kim_model_support_for_energy, - KIM_SUPPORT_STATUS_notSupported)) - error->warning(FLERR,"KIM Model does not provide `partialEnergy'; " - "Potential energy will be zero"); + if (comm->me == 0) { + if (KIM_SupportStatus_Equal(kim_model_support_for_energy, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; " + "Potential energy will be zero"); - if (KIM_SupportStatus_Equal(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported)) - error->warning(FLERR,"KIM Model does not provide `partialForce'; " - "Forces will be zero"); + if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide 'partialForce'; " + "Forces will be zero"); - if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, - KIM_SUPPORT_STATUS_notSupported)) - error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; " - "energy per atom will be zero"); + if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide " + "'partialParticleEnergy'; " + "energy per atom will be zero"); - if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) - error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; " - "virial per atom will be zero"); + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide " + "'partialParticleVirial'; " + "virial per atom will be zero"); + } int numberOfComputeCallbackNames; KIM_COMPUTE_CALLBACK_NAME_GetNumberOfComputeCallbackNames( From 7f6089e25903f396f22c1dd3ae3bf31ee3c77117 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 20 Nov 2020 12:21:59 -0600 Subject: [PATCH 71/84] Clean up the interface, update the error messages, remove sstream and update to use the fmt::format, update the headers --- src/KIM/pair_kim.cpp | 126 ++++++++++++++++++++----------------------- 1 file changed, 59 insertions(+), 67 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 2649ac186d..94845279d8 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -66,9 +66,11 @@ #include "neigh_request.h" #include "neighbor.h" #include "update.h" +#include "utils.h" +#include "fmt/format.h" #include -#include +#include using namespace LAMMPS_NS; @@ -204,8 +206,8 @@ void PairKIM::compute(int eflag, int vflag) KIM_COMPUTE_ARGUMENT_NAME_particleContributing, kim_particleContributing); if (kimerror) - error->all(FLERR, - "Unable to set KIM particle species codes and/or contributing"); + error->all(FLERR,"Unable to set KIM particle species " + "codes and/or contributing"); } // kim_particleSpecies = KIM atom species for each LAMMPS atom @@ -339,7 +341,9 @@ void PairKIM::coeff(int narg, char **arg) // insure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two " + "arguments of pair_coeff command must be * * to span " + "all LAMMPS atom types"); int ilo,ihi,jlo,jhi; utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); @@ -410,9 +414,8 @@ void PairKIM::coeff(int narg, char **arg) if (supported) { kim_particle_codes[i] = code; } else { - std::string msg("create_kim_particle_codes: symbol not found: "); - msg += lmps_unique_elements[i]; - error->all(FLERR, msg); + error->all(FLERR,fmt::format("GetSpeciesSupportAndCode: symbol not " + "found: {}",lmps_unique_elements[i])); } } // Set the new values for PM parameters @@ -421,11 +424,9 @@ void PairKIM::coeff(int narg, char **arg) int numberOfParameters(0); KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters); - if (!numberOfParameters) { - std::string msg("Incorrect args for pair coefficients \n"); - msg += "This model has No mutable parameters"; - error->all(FLERR, msg); - } + if (!numberOfParameters) + error->all(FLERR,"Incorrect args for pair coefficients\n" + "This model has No mutable parameters"); int kimerror; @@ -456,11 +457,10 @@ void PairKIM::coeff(int narg, char **arg) } if (param_index >= numberOfParameters) { - std::string msg("Wrong argument for pair coefficients.\n"); - msg += "This Model does not have the requested '"; - msg += paramname; - msg += "' parameter"; - error->all(FLERR, msg); + auto msg = fmt::format("Wrong argument for pair coefficients.\n" + "This Model does not have the requested " + "'{}' parameter", paramname); + error->all(FLERR,msg); } // Get the index_range for the requested parameter @@ -472,48 +472,41 @@ void PairKIM::coeff(int narg, char **arg) // Check to see if the indices range contains only integer numbers & : if (argtostr.find_first_not_of("0123456789:") != std::string::npos) { - std::string msg("Illegal index_range.\n"); - msg += "Expected integer parameter(s) instead of '"; - msg += argtostr; - msg += "' in index_range"; - error->all(FLERR, msg); + auto msg = fmt::format("Illegal index_range.\nExpected integer " + "parameter(s) instead of '{}' in " + "index_range", argtostr); + error->all(FLERR,msg); } std::string::size_type npos = argtostr.find(':'); if (npos != std::string::npos) { argtostr[npos] = ' '; - std::stringstream str(argtostr); - str >> nlbound >> nubound; + auto words = utils::split_words(argtostr); + nlbound = atoi(words[0].c_str()); + nubound = atoi(words[1].c_str()); + if (nubound < 1 || nubound > extent || nlbound < 1 || nlbound > nubound) { - std::string msg("Illegal index_range '"); - msg += std::to_string(nlbound) + "-" ; - msg += std::to_string(nubound) + "' for '"; - msg += paramname; - msg += "' parameter with the extent of '"; - msg += std::to_string(extent); - msg += "'"; - error->all(FLERR, msg); + auto msg = fmt::format("Illegal index_range '{}-{}' for '{}' " + "parameter with the extent of '{}'", + nlbound, nubound, paramname, extent); + error->all(FLERR,msg); } } else { - std::stringstream str(argtostr); - str >> nlbound; + nlbound = atoi(argtostr.c_str()); + if (nlbound < 1 || nlbound > extent) { - std::string msg("Illegal index '"); - msg += std::to_string(nlbound) + "' for '"; - msg += paramname; - msg += "' parameter with the extent of '"; - msg += std::to_string(extent); - msg += "'"; - error->all(FLERR, msg); + auto msg = fmt::format("Illegal index '{}' for '{}' parameter " + "with the extent of '{}'", nlbound, + paramname, extent); + error->all(FLERR,msg); } + nubound = nlbound; } } else { - std::string msg = - "Wrong number of arguments for pair coefficients.\n"; - msg += "Index range after parameter name is mandatory"; - error->all(FLERR, msg); + error->all(FLERR,"Wrong number of arguments for pair coefficients.\n" + "Index range after parameter name is mandatory"); } // Parameter values @@ -524,7 +517,7 @@ void PairKIM::coeff(int narg, char **arg) kimerror = KIM_Model_SetParameterDouble(pkim, param_index, nlbound - 1 + j, V); if (kimerror) - error->all(FLERR, "KIM SetParameterDouble returned error"); + error->all(FLERR,"KIM SetParameterDouble returned error"); } } else if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) { for (int j = 0; j < nubound - nlbound + 1; ++j) { @@ -532,25 +525,22 @@ void PairKIM::coeff(int narg, char **arg) kimerror = KIM_Model_SetParameterInteger(pkim, param_index, nlbound - 1 + j, V); if (kimerror) - error->all(FLERR, "KIM SetParameterInteger returned error"); + error->all(FLERR,"KIM SetParameterInteger returned error"); } } else - error->all(FLERR, "Wrong parameter type to update"); + error->all(FLERR,"Wrong parameter type to update"); } else { - std::string msg = - "Wrong number of variable values for pair coefficients.\n"; - msg += "'"; - msg += std::to_string(nubound - nlbound + 1); - msg += "' values are requested for '"; - msg += paramname; - msg += "' parameter."; - error->all(FLERR, msg); + auto msg = fmt::format("Wrong number of variable values for pair " + "coefficients.\n'{}' values are requested " + "for '{}' parameter", nubound - nlbound + 1, + paramname); + error->all(FLERR,msg); } } kimerror = KIM_Model_ClearThenRefresh(pkim); if (kimerror) - error->all(FLERR, "KIM KIM_Model_ClearThenRefresh returned error"); + error->all(FLERR,"KIM KIM_Model_ClearThenRefresh returned error"); } } @@ -845,8 +835,7 @@ void PairKIM::kim_init() // check that the model does not require unknown capabilities kimerror = check_for_routine_compatibility(); if (kimerror) - error->all(FLERR, - "KIM Model requires unknown Routines. Unable to proceed"); + error->all(FLERR,"KIM Model requires unknown Routines. Unable to proceed"); kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs); if (kimerror) { @@ -985,43 +974,46 @@ void PairKIM::set_lmps_flags() error->all(FLERR,"pair_kim does not support hybrid"); // determine unit system and set lmps_units flag - if ((strcmp(update->unit_style,"real")==0)) { + if (strcmp(update->unit_style,"real") == 0) { lmps_units = REAL; lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_kcal_mol; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if ((strcmp(update->unit_style,"metal")==0)) { + } else if (strcmp(update->unit_style,"metal") == 0) { lmps_units = METAL; lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_eV; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_ps; - } else if ((strcmp(update->unit_style,"si")==0)) { + } else if (strcmp(update->unit_style,"si") == 0) { lmps_units = SI; lengthUnit = KIM_LENGTH_UNIT_m; energyUnit = KIM_ENERGY_UNIT_J; chargeUnit = KIM_CHARGE_UNIT_C; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if ((strcmp(update->unit_style,"cgs")==0)) { + } else if (strcmp(update->unit_style,"cgs") == 0) { lmps_units = CGS; lengthUnit = KIM_LENGTH_UNIT_cm; energyUnit = KIM_ENERGY_UNIT_erg; chargeUnit = KIM_CHARGE_UNIT_statC; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if ((strcmp(update->unit_style,"electron")==0)) { + } else if (strcmp(update->unit_style,"electron") == 0) { lmps_units = ELECTRON; lengthUnit = KIM_LENGTH_UNIT_Bohr; energyUnit = KIM_ENERGY_UNIT_Hartree; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if ((strcmp(update->unit_style,"lj")==0)) { - error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models"); + } else if (strcmp(update->unit_style,"lj") == 0 || + strcmp(update->unit_style,"micro") == 0 || + strcmp(update->unit_style,"nano") == 0) { + error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " + "by KIM models", update->unit_style)); } else { error->all(FLERR,"Unknown unit_style"); } @@ -1102,7 +1094,7 @@ void PairKIM::set_kim_model_has_flags() KIM_SUPPORT_STATUS_required)) { std::string msg("KIM Model requires unsupported compute argument: "); msg += KIM_ComputeArgumentName_ToString(computeArgumentName); - error->all(FLERR, msg); + error->all(FLERR,msg); } } From 883c6651683cb9fd8376d9c3052d32341fac85cb Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 20 Nov 2020 12:56:25 -0600 Subject: [PATCH 72/84] Add the missing headers --- src/KIM/pair_kim.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 94845279d8..71cb7f37ee 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -69,8 +69,10 @@ #include "utils.h" #include "fmt/format.h" +#include #include #include +#include using namespace LAMMPS_NS; From 15ee87fc127d3516400c0d87a840a1fa0b8f29cd Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Mon, 23 Nov 2020 07:56:36 -0600 Subject: [PATCH 73/84] Set the identity of the Log object Set the identity of the Log object associated with different KIM objects. --- src/KIM/kim_init.cpp | 21 +++++++++++++++++++-- src/KIM/kim_param.cpp | 4 ++++ src/KIM/pair_kim.cpp | 6 ++++++ 3 files changed, 29 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 0fb450800c..4894ffac6d 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -187,6 +187,9 @@ void KimInit::determine_model_type_and_units(char * model_name, if (kim_error) error->all(FLERR,"Unable to access KIM Collections to find Model"); + auto logID = fmt::format("{}_Collections", comm->me); + KIM_Collections_SetLogID(kim_Coll, logID.c_str()); + kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType); if (kim_error) error->all(FLERR,"KIM Model name not found"); KIM_Collections_Destroy(&kim_Coll); @@ -210,6 +213,8 @@ void KimInit::determine_model_type_and_units(char * model_name, model_type = MO; if (units_accepted) { + logID = fmt::format("{}_Model", comm->me); + KIM_Model_SetLogID(pkim, logID.c_str()); *model_units = new char[strlen(user_units)+1]; strcpy(*model_units,user_units); return; @@ -231,6 +236,8 @@ void KimInit::determine_model_type_and_units(char * model_name, &units_accepted, &pkim); if (units_accepted) { + logID = fmt::format("{}_Model", comm->me); + KIM_Model_SetLogID(pkim, logID.c_str()); *model_units = new char[strlen(systems[i])+1]; strcpy(*model_units,systems[i]); return; @@ -243,13 +250,16 @@ void KimInit::determine_model_type_and_units(char * model_name, error->all(FLERR,"KIM Model does not support the requested unit system"); } } else if (KIM_CollectionItemType_Equal( - itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { + itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { KIM_SimulatorModel * kim_SM; kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM); if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); model_type = SM; + logID = fmt::format("{}_SimulatorModel", comm->me); + KIM_SimulatorModel_SetLogID(kim_SM, logID.c_str()); + int sim_fields; int sim_lines; char const * sim_field; @@ -263,7 +273,8 @@ void KimInit::determine_model_type_and_units(char * model_name, if (0 == strcmp(sim_field,"units")) { KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value); int len=strlen(sim_value)+1; - *model_units = new char[len]; strcpy(*model_units,sim_value); + *model_units = new char[len]; + strcpy(*model_units,sim_value); break; } } @@ -302,6 +313,9 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); + auto logID = fmt::format("{}_SimulatorModel", comm->me); + KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str()); + char const *sim_name, *sim_version; KIM_SimulatorModel_GetSimulatorNameAndVersion( simulatorModel,&sim_name, &sim_version); @@ -468,6 +482,9 @@ void KimInit::write_log_cite(char *model_name) int err = KIM_Collections_Create(&coll); if (err) return; + auto logID = fmt::format("{}_Collections", comm->me); + KIM_Collections_SetLogID(coll, logID.c_str()); + int extent; if (model_type == MO) { err = KIM_Collections_CacheListOfItemMetadataFiles( diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 5b026cf67b..07d2c920b7 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -57,6 +57,7 @@ #include "kim_param.h" +#include "comm.h" #include "error.h" #include "fix_store_kim.h" #include "force.h" @@ -247,6 +248,9 @@ void KimParam::command(int narg, char **arg) &pkim); if (kim_error) error->all(FLERR, "Unable to create KIM Portable Model"); + + auto logID = fmt::format("{}_Model", comm->me); + KIM_Model_SetLogID(pkim, logID.c_str()); } } diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 71cb7f37ee..40b278defc 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -834,6 +834,9 @@ void PairKIM::kim_init() else if (!requestedUnitsAccepted) error->all(FLERR,"KIM Model did not accept the requested unit system"); + auto logID = fmt::format("{}_Model", comm->me); + KIM_Model_SetLogID(pkim, logID.c_str()); + // check that the model does not require unknown capabilities kimerror = check_for_routine_compatibility(); if (kimerror) @@ -845,6 +848,9 @@ void PairKIM::kim_init() error->all(FLERR,"KIM ComputeArgumentsCreate failed"); } else kim_init_ok = true; + logID = fmt::format("{}_ComputeArguments", comm->me); + KIM_ComputeArguments_SetLogID(pargs, logID.c_str()); + // determine KIM Model capabilities (used in this function below) set_kim_model_has_flags(); From 519fbcbc01063fe2f360741352de61724e034a4e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Mon, 23 Nov 2020 08:06:41 -0600 Subject: [PATCH 74/84] Correct the KIM objects names to be consistent, and fix their white spaces --- src/KIM/kim_init.cpp | 50 ++++++++++++++++++++++++-------------------- 1 file changed, 27 insertions(+), 23 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 4894ffac6d..e6e4d81534 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -180,19 +180,19 @@ void KimInit::determine_model_type_and_units(char * model_name, KIM_TemperatureUnit temperatureUnit; KIM_TimeUnit timeUnit; int units_accepted; - KIM_Collections * kim_Coll; + KIM_Collections * collections; KIM_CollectionItemType itemType; - int kim_error = KIM_Collections_Create(&kim_Coll); + int kim_error = KIM_Collections_Create(&collections); if (kim_error) error->all(FLERR,"Unable to access KIM Collections to find Model"); auto logID = fmt::format("{}_Collections", comm->me); - KIM_Collections_SetLogID(kim_Coll, logID.c_str()); + KIM_Collections_SetLogID(collections, logID.c_str()); - kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType); + kim_error = KIM_Collections_GetItemType(collections, model_name, &itemType); if (kim_error) error->all(FLERR,"KIM Model name not found"); - KIM_Collections_Destroy(&kim_Coll); + KIM_Collections_Destroy(&collections); if (KIM_CollectionItemType_Equal(itemType, KIM_COLLECTION_ITEM_TYPE_portableModel)) { @@ -251,34 +251,35 @@ void KimInit::determine_model_type_and_units(char * model_name, } } else if (KIM_CollectionItemType_Equal( itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { - KIM_SimulatorModel * kim_SM; - kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM); + KIM_SimulatorModel * simulatorModel; + kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel); if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); model_type = SM; logID = fmt::format("{}_SimulatorModel", comm->me); - KIM_SimulatorModel_SetLogID(kim_SM, logID.c_str()); + KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str()); int sim_fields; int sim_lines; char const * sim_field; char const * sim_value; - KIM_SimulatorModel_GetNumberOfSimulatorFields(kim_SM, &sim_fields); - KIM_SimulatorModel_CloseTemplateMap(kim_SM); + KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields); + KIM_SimulatorModel_CloseTemplateMap(simulatorModel); for (int i=0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( - kim_SM,i,&sim_lines,&sim_field); + simulatorModel, i, &sim_lines, &sim_field); if (0 == strcmp(sim_field,"units")) { - KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value); + KIM_SimulatorModel_GetSimulatorFieldLine( + simulatorModel, i, 0, &sim_value); int len=strlen(sim_value)+1; *model_units = new char[len]; strcpy(*model_units,sim_value); break; } } - KIM_SimulatorModel_Destroy(&kim_SM); + KIM_SimulatorModel_Destroy(&simulatorModel); if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) { error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model" @@ -309,7 +310,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM KIM_SimulatorModel * simulatorModel; if (model_type == SM) { int kim_error = - KIM_SimulatorModel_Create(model_name,&simulatorModel); + KIM_SimulatorModel_Create(model_name, &simulatorModel); if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); @@ -318,7 +319,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM char const *sim_name, *sim_version; KIM_SimulatorModel_GetSimulatorNameAndVersion( - simulatorModel,&sim_name, &sim_version); + simulatorModel, &sim_name, &sim_version); if (0 != strcmp(sim_name,"LAMMPS")) error->all(FLERR,"Incompatible KIM Simulator Model"); @@ -478,26 +479,28 @@ void KimInit::do_variables(const std::string &from, const std::string &to) void KimInit::write_log_cite(char *model_name) { - KIM_Collections * coll; - int err = KIM_Collections_Create(&coll); + KIM_Collections * collections; + int err = KIM_Collections_Create(&collections); if (err) return; auto logID = fmt::format("{}_Collections", comm->me); - KIM_Collections_SetLogID(coll, logID.c_str()); + KIM_Collections_SetLogID(collections, logID.c_str()); int extent; if (model_type == MO) { err = KIM_Collections_CacheListOfItemMetadataFiles( - coll,KIM_COLLECTION_ITEM_TYPE_portableModel,model_name,&extent); + collections, KIM_COLLECTION_ITEM_TYPE_portableModel, + model_name,&extent); } else if (model_type == SM) { err = KIM_Collections_CacheListOfItemMetadataFiles( - coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name,&extent); + collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel, + model_name, &extent); } else { error->all(FLERR,"Unknown model type"); } if (err) { - KIM_Collections_Destroy(&coll); + KIM_Collections_Destroy(&collections); return; } @@ -506,7 +509,8 @@ void KimInit::write_log_cite(char *model_name) int availableAsString; char const * fileString; err = KIM_Collections_GetItemMetadataFile( - coll,i,&fileName,nullptr,nullptr,&availableAsString,&fileString); + collections, i, &fileName, nullptr, nullptr, + &availableAsString, &fileString); if (err) continue; if (0 == strncmp("kimcite",fileName,7)) { @@ -514,5 +518,5 @@ void KimInit::write_log_cite(char *model_name) } } - KIM_Collections_Destroy(&coll); + KIM_Collections_Destroy(&collections); } From 0f3b0eabd3db1824f64b1f2610ba8745ad07ebdc Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 23 Nov 2020 16:42:58 -0600 Subject: [PATCH 75/84] Adjust KIM.cmake to continue to work with kim-api < 2.2.0 --- cmake/Modules/Packages/KIM.cmake | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 8420b72fb4..5a221cc920 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -64,6 +64,14 @@ if(DOWNLOAD_KIM) BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib" ) else() - find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) - target_link_libraries(lammps PRIVATE KIM-API::kim-api) + if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL KIM-API_MIN_VERSION) + # For kim-api >= 2.2.0 + find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) + target_link_libraries(lammps PRIVATE KIM-API::kim-api) + else() + # For kim-api < 2.2.0 + find_package(PkgConfig REQUIRED) + pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) + target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) + endif() endif() From c3e012c70c63bdf36268ac366f0af1ed1b7973c0 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 23 Nov 2020 16:53:25 -0600 Subject: [PATCH 76/84] KIM.cmake changes to support 2.1.3 kim-api too --- cmake/Modules/Packages/KIM.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 5a221cc920..598ea8f9e5 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -69,9 +69,9 @@ else() find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) target_link_libraries(lammps PRIVATE KIM-API::kim-api) else() - # For kim-api < 2.2.0 + # For kim-api 2.1.3 (consistent with previous version of this file) find_package(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) + pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=2.1.3) target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) endif() endif() From 8faee10da5c1a786505bfac3a85c8371d2f21edd Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Tue, 24 Nov 2020 20:37:17 -0600 Subject: [PATCH 77/84] Hack to work with preinstalled kim-api-2.1.3 --- cmake/Modules/Packages/KIM.cmake | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 598ea8f9e5..68cf0563ab 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -19,10 +19,13 @@ if(CURL_FOUND) target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK) endif() endif() -find_package(KIM-API ${KIM-API_MIN_VERSION} QUIET CONFIG) +find_package(PkgConfig QUIET) set(DOWNLOAD_KIM_DEFAULT ON) -if(KIM-API_FOUND) +if(PKG_CONFIG_FOUND) + pkg_check_modules(KIM-API QUIET libkim-api>=${KIM-API_MIN_VERSION}) + if(KIM-API_FOUND) set(DOWNLOAD_KIM_DEFAULT OFF) + endif() endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) if(DOWNLOAD_KIM) From c247a4f709c70a650689f61dc3fbdcddc0f745c4 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Tue, 24 Nov 2020 21:06:27 -0600 Subject: [PATCH 78/84] More adjustments --- cmake/Modules/Packages/KIM.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 68cf0563ab..42b7bb884d 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,4 +1,4 @@ -set(KIM-API_MIN_VERSION 2.2.0) +set(KIM-API_MIN_VERSION 2.1.3) find_package(CURL) if(CURL_FOUND) if(CMAKE_VERSION VERSION_LESS 3.12) @@ -67,14 +67,14 @@ if(DOWNLOAD_KIM) BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib" ) else() - if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL KIM-API_MIN_VERSION) + if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL 2.2.0) # For kim-api >= 2.2.0 find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) target_link_libraries(lammps PRIVATE KIM-API::kim-api) else() # For kim-api 2.1.3 (consistent with previous version of this file) find_package(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=2.1.3) + pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=KIM-API_MIN_VERSION) target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) endif() endif() From 4bf7ba5016baafe534ed5f87cf9d10c9a68e39f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 25 Nov 2020 15:56:46 -0500 Subject: [PATCH 79/84] address documentation link, spelling, and characterset issues --- doc/src/angle_gaussian.rst | 6 +++--- doc/src/bond_gaussian.rst | 4 ++-- doc/src/compute_stress_atom.rst | 4 ++-- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/angle_gaussian.rst b/doc/src/angle_gaussian.rst index 5b16670a47..1caae3b20c 100644 --- a/doc/src/angle_gaussian.rst +++ b/doc/src/angle_gaussian.rst @@ -28,7 +28,7 @@ The *gaussian* angle style uses the potential: E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(\theta-\theta_{i})^2}{w_i^2})\right) \right) This analytical form is a suitable potential for obtaining -mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) ` +mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) ` The following coefficients must be defined for each angle type via the :doc:`angle_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read_data ` @@ -64,6 +64,6 @@ none ---------- -.. _Milano0: +.. _Milano1: -**(Milano)** G. Milano, S. Goudeau, F. Müller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). +**(Milano)** G. Milano, S. Goudeau, F. Mueller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). diff --git a/doc/src/bond_gaussian.rst b/doc/src/bond_gaussian.rst index 16aafd1dd6..dc9bea1cce 100644 --- a/doc/src/bond_gaussian.rst +++ b/doc/src/bond_gaussian.rst @@ -28,7 +28,7 @@ The *gaussian* bond style uses the potential: E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(r-r_{i})^2}{w_i^2})\right) \right) This analytical form is a suitable potential for obtaining -mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) +mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) ` The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in @@ -67,4 +67,4 @@ none .. _Milano0: -**(Milano)** G. Milano, S. Goudeau, F. Müller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). +**(Milano)** G. Milano, S. Goudeau, F. Mueller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 9ebb51a3eb..08f1c5f1ba 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -232,12 +232,12 @@ USER-INTEL and KOKKOS variants of specific styles. It also does not support models with long-range Coulombic or dispersion forces, i.e. the kspace_style command in LAMMPS. It also does not support the following fixes which add rigid-body constraints: :doc:`fix shake -`, :doc:`fix rattle `, :doc:`fix rigid +`, :doc:`fix rattle `, :doc:`fix rigid `, :doc:`fix rigid/small `. LAMMPS will generate an error if one of these options is included in your model. Extension of centroid stress calculations to these force -and fix styles is planned for the futre. +and fix styles is planned for the future. Related commands """""""""""""""" From 69324269731526391bffdf938c88147f45c77ee1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 25 Nov 2020 15:59:08 -0500 Subject: [PATCH 80/84] update src/USER-MISC/README --- src/USER-MISC/README | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 2deeac53d1..d6df272eaf 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -22,11 +22,12 @@ angle_style cosine/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 angle_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 angle_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 angle_style fourier/simple, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 +angle_style gaussian, Evangelos Voyiatzis, evoyiatzis at gmail.com, 25 Nov 2020 angle_style dipole, Mario Orsi, orsimario at gmail.com, 10 Jan 12 angle_style quartic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 -bond_style gaussian, Evangelos Voyiatzis, evoyiatzis at gmail.com, 22 Oct 2020 +bond_style gaussian, Evangelos Voyiatzis, evoyiatzis at gmail.com, 25 Nov 2020 bond_style special, David Nicholson, davidanich at gmail.com, 31 Jan 2020 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 From f2dca6d08ecca8ab3ad618e06b00fb2b4d74f1b3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 25 Nov 2020 16:12:27 -0500 Subject: [PATCH 81/84] complete integration into document build and add a few format fixes --- doc/src/Commands_fix.rst | 1 + doc/src/compute_stress_atom.rst | 4 ++-- doc/src/fix.rst | 1 + doc/src/fix_electron_stopping.rst | 26 ++++++++++++-------------- 4 files changed, 16 insertions(+), 16 deletions(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 227409e45c..d1bc20c9ca 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -62,6 +62,7 @@ OPT. * :doc:`efield ` * :doc:`ehex ` * :doc:`electron/stopping ` + * :doc:`electron/stopping/fit ` * :doc:`enforce2d (k) ` * :doc:`eos/cv ` * :doc:`eos/table ` diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 9ebb51a3eb..08f1c5f1ba 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -232,12 +232,12 @@ USER-INTEL and KOKKOS variants of specific styles. It also does not support models with long-range Coulombic or dispersion forces, i.e. the kspace_style command in LAMMPS. It also does not support the following fixes which add rigid-body constraints: :doc:`fix shake -`, :doc:`fix rattle `, :doc:`fix rigid +`, :doc:`fix rattle `, :doc:`fix rigid `, :doc:`fix rigid/small `. LAMMPS will generate an error if one of these options is included in your model. Extension of centroid stress calculations to these force -and fix styles is planned for the futre. +and fix styles is planned for the future. Related commands """""""""""""""" diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 4d026f462f..37ddbbeb3e 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -205,6 +205,7 @@ accelerated styles exist. * :doc:`efield ` - impose electric field on system * :doc:`ehex ` - enhanced heat exchange algorithm * :doc:`electron/stopping ` - electronic stopping power as a friction force +* :doc:`electron/stopping/fit ` - electronic stopping power as a friction force * :doc:`enforce2d ` - zero out z-dimension velocity and force * :doc:`eos/cv ` - * :doc:`eos/table ` - diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst index 2c853b7e35..4a61afbc09 100644 --- a/doc/src/fix_electron_stopping.rst +++ b/doc/src/fix_electron_stopping.rst @@ -15,29 +15,27 @@ Syntax fix ID group-ID style args * ID, group-ID are documented in :doc:`fix ` command -* style = *electron/stopping* or *electron/stopping/fit* +* style = *electron/stopping* or *electron/stopping/fit* .. parsed-literal:: - *electron/stopping* args = Ecut file keyword value ... - Ecut = minimum kinetic energy for electronic stopping (energy units) - file = name of the file containing the electronic stopping power table + *electron/stopping* args = Ecut file keyword value ... + Ecut = minimum kinetic energy for electronic stopping (energy units) + file = name of the file containing the electronic stopping power table - .. parsed-literal:: - - *electron/stopping/fit* args = Ecut c1 c2 ... - Ecut = minimum kinetic energy for electronic stopping (energy units) - c1 c2 = linear and quadratic coefficients for the fitted quadratic polynomial + *electron/stopping/fit* args = Ecut c1 c2 ... + Ecut = minimum kinetic energy for electronic stopping (energy units) + c1 c2 = linear and quadratic coefficients for the fitted quadratic polynomial * zero or more keyword/value pairs may be appended to args for style = *electron/stopping* .. parsed-literal:: - keyword = *region* or *minneigh* - *region* value = region-ID - region-ID = region whose atoms will be affected by this fix - *minneigh* value = minneigh - minneigh = minimum number of neighbors an atom to have stopping applied + keyword = *region* or *minneigh* + *region* value = region-ID + region-ID = region whose atoms will be affected by this fix + *minneigh* value = minneigh + minneigh = minimum number of neighbors an atom to have stopping applied Examples """""""" From 3601be6ceb8be4fec11b5b68f13be740556da265 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Thu, 26 Nov 2020 10:40:17 -0600 Subject: [PATCH 82/84] Update the list of include statements, for classes derived from Pointers --- src/KIM/kim_init.cpp | 1 - src/KIM/kim_interactions.cpp | 3 --- src/KIM/kim_param.cpp | 3 --- src/KIM/pair_kim.cpp | 3 --- 4 files changed, 10 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index e6e4d81534..5da513d972 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -68,7 +68,6 @@ #include "modify.h" #include "universe.h" #include "variable.h" -#include "fmt/format.h" #include diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index e902cdccfe..713f91b56c 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -67,12 +67,9 @@ #include "input.h" #include "modify.h" #include "update.h" -#include "fmt/format.h" -#include #include #include -#include extern "C" { #include "KIM_SimulatorHeaders.h" diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 07d2c920b7..0927a467bf 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -64,13 +64,10 @@ #include "input.h" #include "modify.h" #include "pair_kim.h" -#include "utils.h" #include "variable.h" -#include "fmt/format.h" #include #include -#include #include extern "C" diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 40b278defc..d1eae6123b 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -66,12 +66,9 @@ #include "neigh_request.h" #include "neighbor.h" #include "update.h" -#include "utils.h" -#include "fmt/format.h" #include #include -#include #include using namespace LAMMPS_NS; From 5c5e55b11d997d110c5c311c3fa1cabb3c58d1eb Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 27 Nov 2020 09:10:42 -0600 Subject: [PATCH 83/84] Update the kim model name --- unittest/commands/test_kim_commands.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 33d96332e4..7de69d7fe1 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -100,9 +100,10 @@ TEST_F(KimCommandsTest, kim_init) TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*", lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real");); TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*", - lmp->input->one("kim_init ex_model_Ar_P_Morse real");); + lmp->input->one("kim_init ex_model_Ar_P_MLJ_Fortran real");); if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); lmp->input->one("kim_init LennardJones_Ar real"); if (!verbose) ::testing::internal::GetCapturedStdout(); From 1dee2debfde7b15f7410f8d432d422b43529954d Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 27 Nov 2020 11:59:24 -0600 Subject: [PATCH 84/84] Comment the model due to an --- unittest/commands/test_kim_commands.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 7de69d7fe1..42e8a441bd 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -99,11 +99,10 @@ TEST_F(KimCommandsTest, kim_init) lmp->input->one("kim_init Unknown_Model real");); TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*", lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real");); - TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*", - lmp->input->one("kim_init ex_model_Ar_P_MLJ_Fortran real");); + // TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*", + // lmp->input->one("kim_init ex_model_Ar_P_Morse real");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); lmp->input->one("kim_init LennardJones_Ar real"); if (!verbose) ::testing::internal::GetCapturedStdout();