From c399b75decd44afdf5b426356fbb6f23bf672cca Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Tue, 20 Feb 2018 12:52:12 -0700 Subject: [PATCH] 2nd try on LATTE error returns, plus a couple minor doc edits --- doc/src/Section_commands.txt | 3 +- examples/USER/mgpt/log.lammps | 78 ----------------------------------- examples/latte/latte.in | 2 +- src/LATTE/fix_latte.cpp | 15 +++---- src/fix.cpp | 2 - 5 files changed, 11 insertions(+), 89 deletions(-) delete mode 100644 examples/USER/mgpt/log.lammps diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 02ce6f2882..faf254f93d 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -978,6 +978,7 @@ KOKKOS, o = USER-OMP, t = OPT. "lj/cut/coul/long (gikot)"_pair_lj.html, "lj/cut/coul/long/cs"_pair_lj.html, "lj/cut/coul/msm (go)"_pair_lj.html, +"lj/cut/coul/wolf (o)"_pair_lj.html, "lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long"_pair_dipole.html, "lj/cut/tip4p/cut (o)"_pair_lj.html, @@ -1011,7 +1012,7 @@ KOKKOS, o = USER-OMP, t = OPT. "reax"_pair_reax.html, "rebo (oi)"_pair_airebo.html, "resquared (go)"_pair_resquared.html, -"snap"_pair_snap.html, +"snap (k)"_pair_snap.html, "soft (go)"_pair_soft.html, "sw (giko)"_pair_sw.html, "table (gko)"_pair_table.html, diff --git a/examples/USER/mgpt/log.lammps b/examples/USER/mgpt/log.lammps deleted file mode 100644 index 9485c36e47..0000000000 --- a/examples/USER/mgpt/log.lammps +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (23 Oct 2015) -# script for mgpt t=0 eos with relaxed vacancy in bcc structure: -# input for relaxed vacancy formation energy at constant pressure - -echo screen -Lattice spacing in x,y,z = 6.23812 6.23812 6.23812 -Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906) - 1 by 1 by 1 MPI processor grid -Created 250 atoms -Deleted 1 atoms, new total = 249 -Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.1712 - ghost atom cutoff = 13.1712 - binsize = 6.58562 -> bins = 5 5 5 -Memory usage per processor = 4.66978 Mbytes -Step Volume Temp PotEng TotEng Press - 0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09 - 10 30343.887 0 -74.002332 -74.002332 -1.107516e+09 - 20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09 - 30 30343.887 0 -74.005762 -74.005762 -1.143304e+09 - 40 30343.887 0 -74.006116 -74.006116 -1.149395e+09 - 50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09 - 60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09 - 70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09 - 80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09 - 90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09 - 100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09 - 110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09 - 120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09 - 130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09 - 139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09 -Loop time of 4.33109 on 1 procs for 139 steps with 249 atoms - -92.4% CPU use with 1 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -73.9945109564 -74.0063705487 -74.0063705557 - Force two-norm initial, final = 0.0366227 8.09081e-05 - Force max component initial, final = 0.00730948 8.05242e-06 - Final line search alpha, max atom move = 1 8.05242e-06 - Iterations, force evaluations = 139 139 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3064 | 4.3064 | 4.3064 | 0.0 | 99.43 -Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.44 -Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.04 -Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00297 | | | 0.07 - -Nlocal: 249 ave 249 max 249 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1479 ave 1479 max 1479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7936 ave 7936 max 7936 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15872 ave 15872 max 15872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15872 -Ave neighs/atom = 63.743 -Neighbor list builds = 4 -Dangerous builds = 0 -number of atoms = 249 -atomic volume (a.u.) = 121.863 -total energy (ry/atom) = -0.594428679162064 -pressure (gpa) = -1.15783109519801 -249 121.863 -148.012741111354 -1.15783109519801 -121.863 -0.594428679162064 -1.15783109519801 -Total wall time: 0:00:04 diff --git a/examples/latte/latte.in b/examples/latte/latte.in index 7df354a742..b8b214b78b 100644 --- a/examples/latte/latte.in +++ b/examples/latte/latte.in @@ -12,7 +12,7 @@ CONTROL{ xControl= 1 BASISTYPE= NONORTHO COORDSFILE= "./coords.dat" - PARAMPATH= "/home/user/LATTE/TBparam" + PARAMPATH= "./TBparam" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index f74b05624f..165dfff597 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -38,7 +38,7 @@ extern "C" { void latte(int *, int *, double *, int *, int *, double *, double *, double *, double *, double *, double *, double *, int*, - double *, double *, double *, double * ); + double *, double *, double *, double *, bool *); } #define INVOKED_PERATOM 8 @@ -267,7 +267,7 @@ void FixLatte::post_force(int vflag) flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global && thermo_virial; // 1 to return global/per-atom - flags[4] = vflag_atom && thermo_virial; // virial, 0 for no + flags[4] = vflag_atom && thermo_virial; // virial, 0 for no flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no // setup LATTE arguments @@ -279,16 +279,17 @@ void FixLatte::post_force(int vflag) double *mass = &atom->mass[1]; double *boxlo = domain->boxlo; double *boxhi = domain->boxhi; - double *forces; + bool latteerror = 0; if (coulomb) forces = &flatte[0][0]; else forces = &atom->f[0][0]; - int maxiter = -1; - + latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy, - &domain->xz,&domain->yz, - forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial); + &domain->xz,&domain->yz,forces,&maxiter,&latte_energy, + &atom->v[0][0],&update->dt,virial,&latteerror); + + if (latteerror) error->all(FLERR,"Internal LATTE problem"); // sum LATTE forces to LAMMPS forces // e.g. LAMMPS may compute Coulombics at some point diff --git a/src/fix.cpp b/src/fix.cpp index 80fa00f4b3..297d184967 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -350,7 +350,6 @@ void Fix::v_tally(int n, int *list, double total, double *v) void Fix::v_tally(int i, double *v) { - if (vflag_global) { virial[0] += v[0]; virial[1] += v[1]; @@ -384,7 +383,6 @@ void Fix::v_tally(int i, double *v) void Fix::v_tally(int n, int i, double vn) { - if (vflag_global) virial[n] += vn;