ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

some style cleanup and simplified pair_style and pair_coeff input

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-03-27 07:26:43 -04:00
parent 713b308a99
commit fca23dac72
7 changed files with 84 additions and 197 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/PACKAGES/uf3/in.uf3.2b.W
View File

@ -24,7 +24,7 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3

2
examples/PACKAGES/uf3/in.uf3.3b.W
View File

@ -24,7 +24,7 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
pair_coeff 3b 1 1 1 W_W_W.uf3

22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,10 +39,8 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes
80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms
Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14
Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06
Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59
Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51
Other | | 0.0002413 | | | 0.70
Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99
Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44
Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57
Other | | 0.0002224 | | | 0.64
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,10 +39,8 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 2 1
pair_style uf3 2
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms
Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms
Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92
Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27
Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74
Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53
Other | | 0.0001708 | | | 1.54
Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84
Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79
Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48
Other | | 0.0002159 | | | 2.07
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

24
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,17 +39,13 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
knot spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: Opening W_W_W.uf3 file
UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1
UF3: File W_W_W.uf3 contains 3-body UF3 potential
UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform
@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes
80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms
Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms
Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69
Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17
Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03
Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05
Other | | 0.0002862 | | | 0.06
Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17
Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04
Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05
Other | | 0.0003635 | | | 0.08
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

24
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61)
using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential
@ -39,17 +39,13 @@ mass 1 183.84
# # ============= set pair style
pair_style uf3 3 1
pair_style uf3 3
pair_coeff 1 1 W_W.uf3
UF3: Opening W_W.uf3 file
UF3: W_W.uf3 file should contain UF3 potential for 1 1
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform
knot spacing
pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: Opening W_W_W.uf3 file
UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1
UF3: File W_W_W.uf3 contains 3-body UF3 potential
UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform
@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes
80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms
Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms
Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22
Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27
Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11
Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09
Other | | 0.0004172 | | | 0.31
Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80
Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13
Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08
Other | | 0.0004092 | | | 0.30
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

185
src/ML-UF3/pair_uf3.cpp
View File

@ -19,6 +19,7 @@
---------------------------------------------------------------------- */
#include "pair_uf3.h"
#include "uf3_pair_bspline.h"
#include "uf3_triplet_bspline.h"
@ -35,7 +36,9 @@
#include <cmath>
using namespace LAMMPS_NS;
using namespace MathConst;
using MathConst::THIRD;
/* ---------------------------------------------------------------------- */
PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp)
{
@ -45,11 +48,11 @@ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp)
neighshort = nullptr;
centroidstressflag = CENTROID_AVAIL;
manybody_flag = 1;
one_coeff = 0; //if 1 then allow only one coeff call of form 'pair_coeff * *'
//by setting it to 0 we will allow multiple 'pair_coeff' calls
bsplines_created = 0;
}
/* ---------------------------------------------------------------------- */
PairUF3::~PairUF3()
{
if (copymode) return;
@ -75,18 +78,11 @@ PairUF3::~PairUF3()
void PairUF3::settings(int narg, char **arg)
{
if (narg != 2)
error->all(FLERR, "UF3: Invalid number of argument in pair settings\n\
Are you running 2-body or 2 & 3-body UF potential\n\
Also how many elements?");
if (narg != 1)
error->all(FLERR, "Invalid number of arguments for pair_style uf3"
" Are you using a 2-body or 2 & 3-body UF potential?");
nbody_flag = utils::numeric(FLERR, arg[0], true, lmp);
num_of_elements = utils::numeric(FLERR, arg[1], true, lmp); // atom->ntypes;
if (num_of_elements != atom->ntypes) {
if (comm->me == 0)
utils::logmesg(lmp, "\nUF3: Number of elements provided in the input file and \
number of elements detected by lammps in the structure are not same\n\
proceed with caution\n");
}
num_of_elements = atom->ntypes;
if (nbody_flag == 2) {
pot_3b = false;
n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2;
@ -97,7 +93,7 @@ number of elements detected by lammps in the structure are not same\n\
n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2);
tot_pot_files = n2body_pot_files + n3body_pot_files;
} else
error->all(FLERR, "UF3: UF3 not yet implemented for {}-body", nbody_flag);
error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag);
}
/* ----------------------------------------------------------------------
@ -107,131 +103,33 @@ void PairUF3::coeff(int narg, char **arg)
{
if (!allocated) allocate();
if (narg != 3 && narg != 5){
/*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\
older style of specifying UF3 POT files. This style of listing \n\
all the potential files on a single line will be depcrecated in \n\
the next version of ML-UF3");*/
if (narg == tot_pot_files + 2)
error->all(FLERR, "UF3 The old style of listing all the potential files\n\
on a single line is depcrecated");
else
error->all(FLERR, "UF3: Invalid number of argument in pair coeff;\n\
Provide the species number followed by the LAMMPS POT file\n\
Eg. 'pair_coeff 1 1 POT_FILE' for 2-body and \n\
'pair_coeff 3b 1 2 2 POT_FILE' for 3-body.");
}
if (narg == 3 || narg == 5){
int ilo, ihi, jlo, jhi, klo, khi;
if (narg == 3){
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
}
if (narg != 3 && narg != 5)
error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs.");
if (narg == 5){
utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error);
utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error);
}
if (narg == 3){
if (utils::strmatch(arg[0],".*\\*.*") || utils::strmatch(arg[1],".*\\*.*")){
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo, i); j <= jhi; j++) {
if (comm->me == 0)
utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]);
uf3_read_pot_file(i,j,arg[2]);
}
}
}
else{
int i = utils::inumeric(FLERR, arg[0], true, lmp);
int j = utils::inumeric(FLERR, arg[1], true, lmp);
if (comm->me == 0)
utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]);
int ilo, ihi, jlo, jhi, klo, khi;
if (narg == 3) {
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo, i); j <= jhi; j++) {
uf3_read_pot_file(i,j,arg[2]);
}
}
} else if (narg == 5) {
utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error);
utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error);
if (!utils::strmatch(arg[0],"^3b$"))
error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b");
if (narg == 5){
if (!utils::strmatch(arg[0],"3b"))
error->all(FLERR, "UF3: Invalid argument. For 3-body the first argument\n\
argument to pair_coeff needs to be 3b.\n\
Example pair_coeff 3b 1 2 2 A_B_B.");
if (utils::strmatch(arg[1],".*\\*.*") || utils::strmatch(arg[2],".*\\*.*") || utils::strmatch(arg[3],".*\\*.*")){
for (int i = ilo; i <= ihi; i++) {
for (int j = jlo; j <= jhi; j++) {
for (int k = MAX(klo, jlo); k <= khi; k++) {
if (comm->me == 0)
utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]);
uf3_read_pot_file(i,j,k,arg[4]);
}
}
}
}
else{
if (comm->me == 0)
utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]);
int i = utils::inumeric(FLERR, arg[1], true, lmp);
int j = utils::inumeric(FLERR, arg[2], true, lmp);
int k = utils::inumeric(FLERR, arg[3], true, lmp);
uf3_read_pot_file(i,j,k,arg[4]);
}
}
}
/*else{
if (narg != tot_pot_files + 2)
error->all(FLERR,"UF3: Invalid number of argument in pair coeff; \n\
Number of potential files provided is not correct");
error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\
older style of specifying UF3 POT files. This style of listing \n\
all the potential files on a single line will be depcrecated in \n\
the next version of ML-UF3");
// open UF3 potential file on all proc
for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); }
if (!bsplines_created) create_bsplines();
// setflag check needed here
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = 1; j < num_of_elements + 1; j++) {
if (setflag[i][j] != 1)
error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\
missing potential file for {}-{} interaction",i, j);
}
}
if (pot_3b) {
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = 1; j < num_of_elements + 1; j++) {
for (int k = 1; k < num_of_elements + 1; k++) {
if (setflag_3b[i][j][k] != 1)
error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\
missing potential file for {}-{}-{} interaction", i, j, k);
}
}
}
}
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = i; j < num_of_elements + 1; j++) {
UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j]);
UFBS2b[j][i] = UFBS2b[i][j];
}
if (pot_3b) {
for (int j = 1; j < num_of_elements + 1; j++) {
for (int k = j; k < num_of_elements + 1; k++) {
std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k);
UFBS3b[i][j][k] =
uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]);
UFBS3b[i][k][j] = UFBS3b[i][j][k];
for (int i = ilo; i <= ihi; i++) {
for (int j = jlo; j <= jhi; j++) {
for (int k = MAX(klo, jlo); k <= khi; k++) {
uf3_read_pot_file(i,j,k,arg[4]);
}
}
}
}
}*/
}
void PairUF3::allocate()
@ -356,13 +254,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name)
trailing_trim=3\n");
std::string knot_type = fp2nd_line.next_string();
if (utils::strmatch(knot_type,"uk")){
if (utils::strmatch(knot_type,"uk")) {
utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\
knot spacing\n",potf_name);
knot_spacing_type_2b[itype][jtype] = 0;
knot_spacing_type_2b[jtype][itype] = 0;
}
else if (utils::strmatch(knot_type,"nk")){
else if (utils::strmatch(knot_type,"nk")) {
utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\
knot spacing\n",potf_name);
knot_spacing_type_2b[itype][jtype] = 1;
@ -479,13 +377,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
trailing_trim=3\n");
std::string knot_type = fp2nd_line.next_string();
if (utils::strmatch(knot_type,"uk")){
if (utils::strmatch(knot_type,"uk")) {
utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\
knot spacing\n",potf_name);
knot_spacing_type_3b[itype][jtype][ktype] = 0;
knot_spacing_type_3b[itype][ktype][jtype] = 0;
}
else if (utils::strmatch(knot_type,"nk")){
else if (utils::strmatch(knot_type,"nk")) {
utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\
knot spacing\n",potf_name);
knot_spacing_type_3b[itype][jtype][ktype] = 1;
@ -1122,7 +1020,7 @@ void PairUF3::compute(int eflag, int vflag)
rjk = sqrt(
((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2])));
if (rjk >= min_cut_3b[itype][jtype][ktype][0]){
if (rjk >= min_cut_3b[itype][jtype][ktype][0]) {
double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk);
fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij);
@ -1169,7 +1067,8 @@ void PairUF3::compute(int eflag, int vflag)
if (eflag) evdwl = *triangle_eval;
if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki);
if (evflag) {
ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki);
// Centroid stress 3-body term
if (vflag_either && cvflag_atom) {
double ric[3];
@ -1267,12 +1166,12 @@ double PairUF3::memory_usage()
bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\
(num_of_elements+1)*3*sizeof(double); //min_cut_3b
for (int i=1; i < num_of_elements+1; i++){
for (int j=i; j < num_of_elements+1; j++){
for (int i=1; i < num_of_elements+1; i++) {
for (int j=i; j < num_of_elements+1; j++) {
bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot
bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff
}
if (pot_3b){
if (pot_3b) {
for (int j = 1; j < num_of_elements + 1; j++) {
for (int k = j; k < num_of_elements + 1; k++) {
bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double);
@ -1281,8 +1180,8 @@ double PairUF3::memory_usage()
std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k);
for (int l=0; l < n3b_coeff_matrix[key].size(); l++){
for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++){
for (int l=0; l < n3b_coeff_matrix[key].size(); l++) {
for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++) {
bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double);
//key = ijk
//key = ikj
@ -1294,7 +1193,7 @@ double PairUF3::memory_usage()
}
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = i; j < num_of_elements + 1; j++){
for (int j = i; j < num_of_elements + 1; j++) {
bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1]
}
if (pot_3b) {