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restore correct formatting to meam_force.cpp and port changes to KOKKOS

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This commit is contained in:
Axel Kohlmeyer
2024-02-28 17:19:31 -05:00
parent 37c0795691
commit 0d37dddc9e
3 changed files with 191 additions and 188 deletions
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101
src/KOKKOS/meam_force_kokkos.h
View File

@ -605,6 +605,27 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
drho1mds2 *= -1; drho1mds2 *= -1;
drho3mds1 *= -1; drho3mds1 *= -1;
drho3mds2 *= -1; drho3mds2 *= -1;
t1i = 1.0;
t2i = 1.0;
t3i = 1.0;
t1j = 1.0;
t2j = 1.0;
t3j = 1.0;
dt1dr1 = 0.0;
dt1dr2 = 0.0;
dt2dr1 = 0.0;
dt2dr2 = 0.0;
dt3dr1 = 0.0;
dt3dr2 = 0.0;
// these formulae are simplifed by substituting t=1, dt=0 from above
drhods1 = d_dgamma1[i] * drho0ds1 + d_dgamma2[i]
* ((drho1ds1 - drho1mds1) + (drho2ds1 - drho2mds1) + (drho3ds1 - drho3mds1));
drhods2 = d_dgamma1[j] * drho0ds2 + d_dgamma2[j]
* ((drho1ds2 - drho1mds2) + (drho2ds2 - drho2mds2) + (drho3ds2 - drho3mds2));
} else { } else {
drho1mds1 = 0.0; drho1mds1 = 0.0;
drho1mds2 = 0.0; drho1mds2 = 0.0;
@ -612,61 +633,49 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
drho2mds2 = 0.0; drho2mds2 = 0.0;
drho3mds1 = 0.0; drho3mds1 = 0.0;
drho3mds2 = 0.0; drho3mds2 = 0.0;
}
if (ialloy == 1) { if (ialloy == 1) {
a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj)); a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi)); a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj)); a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi)); a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj)); a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi)); a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
} else if (ialloy == 2) { dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
dt1ds1 = 0.0; } else if (ialloy == 2) {
dt1ds2 = 0.0;
dt2ds1 = 0.0;
dt2ds2 = 0.0;
dt3ds1 = 0.0;
dt3ds2 = 0.0;
} else { dt1ds1 = 0.0;
dt1ds2 = 0.0;
dt2ds1 = 0.0;
dt2ds2 = 0.0;
dt3ds1 = 0.0;
dt3ds2 = 0.0;
ai = 0.0; } else {
if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
aj = 0.0;
if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
dt1ds1 = ai * (t1mj - t1i); ai = 0.0;
dt1ds2 = aj * (t1mi - t1j); if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
dt2ds1 = ai * (t2mj - t2i); aj = 0.0;
dt2ds2 = aj * (t2mi - t2j); if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
dt3ds1 = ai * (t3mj - t3i);
dt3ds2 = aj * (t3mi - t3j);
}
if (msmeamflag) { dt1ds1 = ai * (t1mj - t1i);
dt1ds2 = aj * (t1mi - t1j);
dt2ds1 = ai * (t2mj - t2i);
dt2ds2 = aj * (t2mi - t2j);
dt3ds1 = ai * (t3mj - t3i);
dt3ds2 = aj * (t3mi - t3j);
}
drhods1 = d_dgamma1[i] * drho0ds1 + drhods1 = d_dgamma1[i] * drho0ds1 +
d_dgamma2[i] * (dt1ds1 * d_rho1[i] + t1i * (drho1ds1 - drho1mds1) + d_dgamma2[i] *
dt2ds1 * d_rho2[i] + t2i * (drho2ds1 - drho2mds1) +
dt3ds1 * d_rho3[i] + t3i * (drho3ds1 - drho3mds1)) -
d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
drhods2 = d_dgamma1[j] * drho0ds2 +
d_dgamma2[j] * (dt1ds2 * d_rho1[j] + t1j * (drho1ds2 - drho1mds2) +
dt2ds2 * d_rho2[j] + t2j * (drho2ds2 - drho2mds2) +
dt3ds2 * d_rho3[j] + t3j * (drho3ds2 - drho3mds2)) -
d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
} else {
drhods1 = d_dgamma1[i] * drho0ds1 +
d_dgamma2[i] *
(dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 + (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
dt3ds1 * d_rho3[i] + t3i * drho3ds1) - dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1); d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);

140
src/MEAM/meam_force.cpp
View File

@ -526,92 +526,86 @@ void MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global,
drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3; drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3; drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
if (msmeamflag) { if (msmeamflag) {
drho1mds1 = a1 * rhoa1mj * arg1i1m; drho1mds1 = a1 * rhoa1mj * arg1i1m;
drho1mds2 = a1 * rhoa1mi * arg1j1m; drho1mds2 = a1 * rhoa1mi * arg1j1m;
drho2mds1 = a2 * rhoa2mj * arg1i2m - 2.0 / 3.0 * arho2mb[i] * rhoa2mj; drho2mds1 = a2 * rhoa2mj * arg1i2m - 2.0 / 3.0 * arho2mb[i] * rhoa2mj;
drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi; drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi;
drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m; drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m; drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
drho1mds1 *= -1; drho1mds1 *= -1;
drho1mds2 *= -1; drho1mds2 *= -1;
drho3mds1 *= -1; drho3mds1 *= -1;
drho3mds2 *= -1; drho3mds2 *= -1;
t1i = 1.0; t1i = 1.0;
t2i = 1.0; t2i = 1.0;
t3i = 1.0; t3i = 1.0;
t1j = 1.0; t1j = 1.0;
t2j = 1.0; t2j = 1.0;
t3j = 1.0; t3j = 1.0;
dt1dr1 = 0.0; dt1dr1 = 0.0;
dt1dr2 = 0.0; dt1dr2 = 0.0;
dt2dr1 = 0.0; dt2dr1 = 0.0;
dt2dr2 = 0.0; dt2dr2 = 0.0;
dt3dr1 = 0.0; dt3dr1 = 0.0;
dt3dr2 = 0.0; dt3dr2 = 0.0;
// these formulae are simplifed by substituting t=1, dt=0 from above // these formulae are simplifed by substituting t=1, dt=0 from above
drhods1 = dgamma1[i] * drho0ds1 + drhods1 = dgamma1[i] * drho0ds1 + dgamma2[i]
dgamma2[i] * ((drho1ds1 - drho1mds1) + * ((drho1ds1 - drho1mds1) + (drho2ds1 - drho2mds1) + (drho3ds1 - drho3mds1));
(drho2ds1 - drho2mds1) + drhods2 = dgamma1[j] * drho0ds2 + dgamma2[j]
(drho3ds1 - drho3mds1)); * ((drho1ds2 - drho1mds2) + (drho2ds2 - drho2mds2) + (drho3ds2 - drho3mds2));
drhods2 = dgamma1[j] * drho0ds2 + } else {
dgamma2[j] * ((drho1ds2 - drho1mds2) +
(drho2ds2 - drho2mds2) +
(drho3ds2 - drho3mds2));
} else {
drho1mds1 = 0.0; drho1mds1 = 0.0;
drho1mds2 = 0.0; drho1mds2 = 0.0;
drho2mds1 = 0.0; drho2mds1 = 0.0;
drho2mds2 = 0.0; drho2mds2 = 0.0;
drho3mds1 = 0.0; drho3mds1 = 0.0;
drho3mds2 = 0.0; drho3mds2 = 0.0;
if (ialloy == 1) { if (ialloy == 1) {
a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]); a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]);
a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]); a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]);
a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]); a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]);
a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]); a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]);
a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]); a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]);
a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]); a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]);
dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj)); dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi)); dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj)); dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi)); dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj)); dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi)); dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
} else if (ialloy == 2) { } else if (ialloy == 2) {
dt1ds1 = 0.0; dt1ds1 = 0.0;
dt1ds2 = 0.0; dt1ds2 = 0.0;
dt2ds1 = 0.0; dt2ds1 = 0.0;
dt2ds2 = 0.0; dt2ds2 = 0.0;
dt3ds1 = 0.0; dt3ds1 = 0.0;
dt3ds2 = 0.0; dt3ds2 = 0.0;
} else { } else {
ai = 0.0; ai = 0.0;
if (!iszero(rho0[i])) if (!iszero(rho0[i])) ai = rhoa0j / rho0[i];
ai = rhoa0j / rho0[i]; aj = 0.0;
aj = 0.0; if (!iszero(rho0[j])) aj = rhoa0i / rho0[j];
if (!iszero(rho0[j]))
aj = rhoa0i / rho0[j];
dt1ds1 = ai * (t1mj - t1i); dt1ds1 = ai * (t1mj - t1i);
dt1ds2 = aj * (t1mi - t1j); dt1ds2 = aj * (t1mi - t1j);
dt2ds1 = ai * (t2mj - t2i); dt2ds1 = ai * (t2mj - t2i);
dt2ds2 = aj * (t2mi - t2j); dt2ds2 = aj * (t2mi - t2j);
dt3ds1 = ai * (t3mj - t3i); dt3ds1 = ai * (t3mj - t3i);
dt3ds2 = aj * (t3mi - t3j); dt3ds2 = aj * (t3mi - t3j);
} }
drhods1 = dgamma1[i] * drho0ds1 + drhods1 = dgamma1[i] * drho0ds1 +
dgamma2[i] * (dt1ds1 * rho1[i] + t1i * drho1ds1 + dt2ds1 * rho2[i] + t2i * drho2ds1 + dgamma2[i] * (dt1ds1 * rho1[i] + t1i * drho1ds1 + dt2ds1 * rho2[i] + t2i * drho2ds1 +

138
unittest/force-styles/tests/atomic-pair-meam_ms.yaml
View File

@ -1,7 +1,7 @@
--- ---
lammps_version: 22 Dec 2022 lammps_version: 7 Feb 2024
tags: slow tags: slow
date_generated: Thu Jan 26 15:27:03 2023 date_generated: Wed Feb 28 17:07:42 2024
epsilon: 2.5e-12 epsilon: 2.5e-12
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -20,75 +20,75 @@ natoms: 32
init_vdwl: 785.6030480758675 init_vdwl: 785.6030480758675
init_coul: 0 init_coul: 0
init_stress: ! |2- init_stress: ! |2-
3.3502530994900699e+03 3.6405858278699407e+03 3.6349804214165547e+03 -3.1609283411508039e+02 -7.9448207656135153e+01 -1.9854140603340727e+02 3.3484562777721521e+03 3.6420237714822438e+03 3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
init_forces: ! |2 init_forces: ! |2
1 1.2872255079741514e+01 -7.5031848810810864e-01 4.5969595156096510e+01 1 1.2671882952049245e+01 -1.3853231851077510e+00 4.5439363666101173e+01
2 -3.9028679722038632e+01 -1.5647800180326567e+02 -1.6643992152928173e+00 2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
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4 3.1462579880342336e+01 4.0240291291218455e+01 1.1654869213327775e+01 4 3.1464910628044116e+01 4.0207585968399570e+01 1.2103864047414767e+01
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21 1.0833434220705425e+02 -1.5973910256481020e+02 -2.5432700070393153e+01 21 1.0782008087175012e+02 -1.5990396045249986e+02 -2.5346325379258598e+01
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25 -5.1310041582953993e+01 -3.0895272949222822e+01 -5.4271286813003794e+00 25 -5.1399449796211421e+01 -3.1235356363355280e+01 -5.1117557575884405e+00
26 3.9605941911194620e+01 -5.5919050176828883e+01 -1.0209061328106253e+01 26 3.9830854256806596e+01 -5.5977510234235112e+01 -1.0703040355620866e+01
27 8.2934427989660890e+01 6.1956200199325636e+01 5.0072108788590960e+01 27 8.2947330460814442e+01 6.2103713508335836e+01 5.0160761445057645e+01
28 -7.8572755094413296e+01 -3.9613391730681300e+01 -2.6183413623428891e+00 28 -7.8724584730369727e+01 -3.9670230601217270e+01 -2.7333809658021124e+00
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