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This commit is contained in:
Axel Kohlmeyer
2024-03-28 23:37:22 -04:00
parent c5262873b0
commit 1fff0a33fc
6 changed files with 43 additions and 138 deletions
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22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential # Demonstrate UF3 W potential
@ -41,9 +41,7 @@ mass 1 183.84
pair_style uf3 2 pair_style uf3 2
pair_coeff 1 1 W_W.uf3 pair_coeff 1 1 W_W.uf3
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
# # ============= Setup output # # ============= Setup output
@ -88,20 +86,20 @@ 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 80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2 90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01 100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms
Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44 Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01 Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02
Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33 Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29
Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63 Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59
Other | | 0.0002033 | | | 0.59 Other | | 0.0001652 | | | 0.50
Nlocal: 128 ave 128 max 128 min Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential # Demonstrate UF3 W potential
@ -41,9 +41,7 @@ mass 1 183.84
pair_style uf3 2 pair_style uf3 2
pair_coeff 1 1 W_W.uf3 pair_coeff 1 1 W_W.uf3
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
# # ============= Setup output # # ============= Setup output
@ -88,20 +86,20 @@ 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 80 173.31044 -4.893466 0 -4.8712389 -397601.62
90 150.12364 -4.8904922 0 -4.8712388 -397739.2 90 150.12364 -4.8904922 0 -4.8712388 -397739.2
100 128.38807 -4.8877046 0 -4.8712388 -397980.01 100 128.38807 -4.8877046 0 -4.8712388 -397980.01
Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms
Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10 Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19 Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84
Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75 Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93
Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50 Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54
Other | | 0.0001425 | | | 1.47 Other | | 0.000321 | | | 2.18
Nlocal: 32 ave 32 max 32 min Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

26
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential # Demonstrate UF3 W potential
@ -41,15 +41,7 @@ mass 1 183.84
pair_style uf3 3 pair_style uf3 3
pair_coeff 1 1 W_W.uf3 pair_coeff 1 1 W_W.uf3
UF3: W_W.uf3 file should contain UF3 potential for 1 1 pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3
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 knot spacing
UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5
# # ============= Setup output # # ============= Setup output
@ -94,20 +86,20 @@ 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 80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612 90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048 100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms
Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72 Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16 Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16
Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03 Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04
Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04 Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04
Other | | 0.0002393 | | | 0.05 Other | | 0.0002902 | | | 0.06
Nlocal: 128 ave 128 max 128 min Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

28
examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4
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@ -1,4 +1,4 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# Demonstrate UF3 W potential # Demonstrate UF3 W potential
@ -41,15 +41,7 @@ mass 1 183.84
pair_style uf3 3 pair_style uf3 3
pair_coeff 1 1 W_W.uf3 pair_coeff 1 1 W_W.uf3
UF3: W_W.uf3 file should contain UF3 potential for 1 1 pair_coeff 3b 1 1 1 W_W_W.uf3
UF3: File W_W.uf3 contains 2-body UF3 potential
UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3
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 knot spacing
UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5
UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5
# # ============= Setup output # # ============= Setup output
@ -94,20 +86,20 @@ 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 80 53.030322 -4.3599593 0 -4.3531582 -18362.596
90 36.611518 -4.3578535 0 -4.3531581 -17898.612 90 36.611518 -4.3578535 0 -4.3531581 -17898.612
100 32.512413 -4.3573279 0 -4.3531581 -17551.048 100 32.512413 -4.3573279 0 -4.3531581 -17551.048
Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms
Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01 Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54 Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23
Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11 Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13
Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07 Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05
Other | | 0.0003502 | | | 0.27 Other | | 0.00048 | | | 0.19
Nlocal: 32 ave 32 max 32 min Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

4
src/KOKKOS/pair_uf3_kokkos.cpp
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@ -219,7 +219,7 @@ template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_coefficients(
} }
}*/ }*/
if (pot_3b){ if (pot_3b) {
for (int i = 1; i < num_of_elements + 1; i++) { for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = 1; j < num_of_elements + 1; j++) { for (int j = 1; j < num_of_elements + 1; j++) {
for (int k = 1; k < num_of_elements + 1; k++) { for (int k = 1; k < num_of_elements + 1; k++) {
@ -851,7 +851,7 @@ template <class DeviceType> void PairUF3Kokkos<DeviceType>::compute(int eflag_in
// loop over neighbor list of my atoms // loop over neighbor list of my atoms
if (evflag){ if (evflag) {
Kokkos::parallel_reduce( Kokkos::parallel_reduce(
Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 1>>(0, inum), *this, ev); Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 1>>(0, inum), *this, ev);
} }

79
src/ML-UF3/pair_uf3.cpp
View File

@ -209,10 +209,6 @@ void PairUF3::allocate()
void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name)
{ {
if (comm->me == 0)
utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype,
jtype);
FILE *fp = utils::open_potential(potf_name, lmp, nullptr); FILE *fp = utils::open_potential(potf_name, lmp, nullptr);
if (!fp) if (!fp)
error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror());
@ -246,10 +242,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name)
temp_line); temp_line);
std::string nbody_on_file = fp2nd_line.next_string(); std::string nbody_on_file = fp2nd_line.next_string();
if (nbody_on_file == "2B") { if (nbody_on_file != "2B")
if (comm->me == 0)
utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name);
} else
error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file);
int leading_trim = fp2nd_line.next_int(); int leading_trim = fp2nd_line.next_int();
@ -265,17 +258,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name)
std::string knot_type = fp2nd_line.next_string(); std::string knot_type = fp2nd_line.next_string();
if (knot_type == "uk") { if (knot_type == "uk") {
if (comm->me == 0)
utils::logmesg(lmp,
"UF3: File {} contains 2-body UF3 potential with uniform knot spacing",
potf_name);
knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[itype][jtype] = 0;
knot_spacing_type_2b[jtype][itype] = 0; knot_spacing_type_2b[jtype][itype] = 0;
} else if (knot_type == "nk") { } else if (knot_type == "nk") {
if (comm->me == 0)
utils::logmesg(lmp,
"UF3: File {} contains 2-body UF3 potential with non-uniform knot spacing",
potf_name);
knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[itype][jtype] = 1;
knot_spacing_type_2b[jtype][itype] = 1; knot_spacing_type_2b[jtype][itype] = 1;
} else } else
@ -341,10 +326,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name)
void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name)
{ {
if (comm->me == 0)
utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n",
potf_name, itype, jtype, ktype);
FILE *fp = utils::open_potential(potf_name, lmp, nullptr); FILE *fp = utils::open_potential(potf_name, lmp, nullptr);
if (!fp) if (!fp)
error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror());
@ -378,11 +359,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
temp_line); temp_line);
std::string nbody_on_file = fp2nd_line.next_string(); std::string nbody_on_file = fp2nd_line.next_string();
if (nbody_on_file != "3B")
if (nbody_on_file == "3B") {
if (comm->me == 0)
utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name);
} else
error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file);
int leading_trim = fp2nd_line.next_int(); int leading_trim = fp2nd_line.next_int();
@ -394,17 +371,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
std::string knot_type = fp2nd_line.next_string(); std::string knot_type = fp2nd_line.next_string();
if (knot_type == "uk") { if (knot_type == "uk") {
if (comm->me == 0)
utils::logmesg(lmp,
"UF3: File {} contains 3-body UF3 potential with uniform knot spacing\n",
potf_name);
knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][jtype][ktype] = 0;
knot_spacing_type_3b[itype][ktype][jtype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0;
} else if (knot_type == "nk") { } else if (knot_type == "nk") {
if (comm->me == 0)
utils::logmesg(lmp,
"UF3: File {} contains 3-body UF3 potential with non-uniform knot spacing\n",
potf_name);
knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][jtype][ktype] = 1;
knot_spacing_type_3b[itype][ktype][jtype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1;
} else } else
@ -463,13 +432,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
} }
min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0];
//min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance
min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", potf_name, itype,
jtype, ktype, min_cut_3b[itype][jtype][ktype][0], itype, ktype, jtype,
min_cut_3b[itype][ktype][jtype][0]);
int num_knots_3b_ik = fp3rd_line.next_int(); int num_knots_3b_ik = fp3rd_line.next_int();
temp_line = txtfilereader.next_line(num_knots_3b_ik); temp_line = txtfilereader.next_line(num_knots_3b_ik);
@ -487,13 +450,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
} }
min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0];
//min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance
min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", potf_name, itype,
jtype, ktype, min_cut_3b[itype][jtype][ktype][1], itype, ktype, jtype,
min_cut_3b[itype][ktype][jtype][2]);
int num_knots_3b_ij = fp3rd_line.next_int(); int num_knots_3b_ij = fp3rd_line.next_int();
temp_line = txtfilereader.next_line(num_knots_3b_ij); temp_line = txtfilereader.next_line(num_knots_3b_ij);
@ -511,12 +468,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
} }
min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0];
//min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance
min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", potf_name, itype,
jtype, ktype, min_cut_3b[itype][jtype][ktype][2], itype, ktype, jtype,
min_cut_3b[itype][ktype][jtype][1]);
temp_line = txtfilereader.next_line(3); temp_line = txtfilereader.next_line(3);
ValueTokenizer fp7th_line(temp_line); ValueTokenizer fp7th_line(temp_line);
@ -597,8 +549,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name
void PairUF3::uf3_read_pot_file(char *potf_name) void PairUF3::uf3_read_pot_file(char *potf_name)
{ {
if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name);
FILE *fp = utils::open_potential(potf_name, lmp, nullptr); FILE *fp = utils::open_potential(potf_name, lmp, nullptr);
if (!fp) if (!fp)
error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror());
@ -613,10 +563,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name,
fp1st_line.next(), fp1st_line.next()); fp1st_line.next(), fp1st_line.next());
if (comm->me == 0)
utils::logmesg(lmp, "UF3: {} file is of type {} {}\n", potf_name, fp1st_line.next(),
fp1st_line.next());
temp_line = txtfilereader.next_line(1); temp_line = txtfilereader.next_line(1);
Tokenizer fp2nd_line(temp_line); Tokenizer fp2nd_line(temp_line);
if (fp2nd_line.contains("2B") == 1) { if (fp2nd_line.contains("2B") == 1) {
@ -624,9 +570,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
ValueTokenizer fp3rd_line(temp_line); ValueTokenizer fp3rd_line(temp_line);
int temp_type1 = fp3rd_line.next_int(); int temp_type1 = fp3rd_line.next_int();
int temp_type2 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int();
if (comm->me == 0)
utils::logmesg(lmp, "UF3: {} file contains 2-body UF3 potential for {} {}\n", potf_name,
temp_type1, temp_type2);
//cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared
cut[temp_type1][temp_type2] = fp3rd_line.next_double(); cut[temp_type1][temp_type2] = fp3rd_line.next_double();
@ -670,9 +613,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
int temp_type1 = fp3rd_line.next_int(); int temp_type1 = fp3rd_line.next_int();
int temp_type2 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int();
int temp_type3 = fp3rd_line.next_int(); int temp_type3 = fp3rd_line.next_int();
if (comm->me == 0)
utils::logmesg(lmp, "UF3: {} file contains 3-body UF3 potential for {} {} {}\n", potf_name,
temp_type1, temp_type2, temp_type3);
double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rjk = fp3rd_line.next_double();
double cut3b_rij = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double();
@ -712,11 +652,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0];
min_cut_3b[temp_type1][temp_type3][temp_type2][0] = min_cut_3b[temp_type1][temp_type3][temp_type2][0] =
n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", potf_name,
temp_type1, temp_type2, temp_type3,
min_cut_3b[temp_type1][temp_type2][temp_type3][0], temp_type1, temp_type3,
temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][0]);
temp_line_len = fp3rd_line.next_int(); temp_line_len = fp3rd_line.next_int();
temp_line = txtfilereader.next_line(temp_line_len); temp_line = txtfilereader.next_line(temp_line_len);
@ -733,11 +668,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0];
min_cut_3b[temp_type1][temp_type3][temp_type2][2] = min_cut_3b[temp_type1][temp_type3][temp_type2][2] =
n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", potf_name,
temp_type1, temp_type2, temp_type3,
min_cut_3b[temp_type1][temp_type2][temp_type3][1], temp_type1, temp_type3,
temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]);
temp_line_len = fp3rd_line.next_int(); temp_line_len = fp3rd_line.next_int();
temp_line = txtfilereader.next_line(temp_line_len); temp_line = txtfilereader.next_line(temp_line_len);
@ -754,11 +684,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name)
n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0];
min_cut_3b[temp_type1][temp_type3][temp_type2][1] = min_cut_3b[temp_type1][temp_type3][temp_type2][1] =
n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0];
if (comm->me == 0)
utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", potf_name,
temp_type1, temp_type2, temp_type3,
min_cut_3b[temp_type1][temp_type2][temp_type3][2], temp_type1, temp_type3,
temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]);
temp_line = txtfilereader.next_line(3); temp_line = txtfilereader.next_line(3);
ValueTokenizer fp7th_line(temp_line); ValueTokenizer fp7th_line(temp_line);