From c399b75decd44afdf5b426356fbb6f23bf672cca Mon Sep 17 00:00:00 2001
From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov>
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;
--
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