From f66ce801ad23c42d28f56b776a859bf1993909c9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 31 Aug 2018 16:21:45 -0600
Subject: [PATCH] final testing
---
examples/COUPLE/lammps_vasp/log.client.output | 69 +++++++++++--------
src/MESSAGE/fix_client_md.cpp | 1 +
src/MESSAGE/fix_client_md.h | 2 +-
src/MESSAGE/server_md.h | 2 +-
4 files changed, 44 insertions(+), 30 deletions(-)
diff --git a/examples/COUPLE/lammps_vasp/log.client.output b/examples/COUPLE/lammps_vasp/log.client.output
index de37c7cbaf..fa8f4f920a 100644
--- a/examples/COUPLE/lammps_vasp/log.client.output
+++ b/examples/COUPLE/lammps_vasp/log.client.output
@@ -1,63 +1,76 @@
-LAMMPS (20 Apr 2018)
+LAMMPS (22 Aug 2018)
# small W unit cell for use with VASP
-#message client aimd file tmp.couple
-message client aimd zmq localhost:5555
-#message client aimd mpi/two tmp.couple
-#message client aimd mpi/one tmp.couple
+variable mode index file
-units real
+if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
+message client md zmq localhost:5555
+variable x index 1
+variable y index 1
+variable z index 1
+
+units metal
atom_style atomic
atom_modify sort 0 0.0 map yes
read_data data.W
orthogonal box = (0 0 0) to (3.16 3.16 3.16)
- 1 by 1 by 1 MPI processor grid
+ 1 by 1 by 2 MPI processor grid
reading atoms ...
2 atoms
-mass 1 1.0
+mass 1 183.85
-#velocity all create 300.0 87287 loop geom
+replicate $x $y $z
+replicate 1 $y $z
+replicate 1 1 $z
+replicate 1 1 1
+ orthogonal box = (0 0 0) to (3.16 3.16 3.16)
+ 1 by 1 by 2 MPI processor grid
+ 2 atoms
+ Time spent = 0.000148058 secs
+
+velocity all create 300.0 87287 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 10 check no
fix 1 all nve
-fix 2 all message/aimd
+fix 2 all client/md
fix_modify 2 energy yes
thermo 1
-run 2
+run 3
Per MPI rank memory allocation (min/avg/max) = 1.8 | 1.8 | 1.8 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 0 0 0 -48.069571 -172694.2
- 1 0.063865861 0 0 -48.069381 -172693.93
- 2 0.25546344 0 0 -48.06881 -172693.1
-Loop time of 0.281842 on 1 procs for 2 steps with 2 atoms
+ 0 300 0 0 -48.030793 -78159.503
+ 1 298.24318 0 0 -48.03102 -78167.19
+ 2 296.85584 0 0 -48.031199 -78173.26
+ 3 295.83795 0 0 -48.031331 -78177.714
+Loop time of 0.457491 on 2 procs for 3 steps with 2 atoms
-Performance: 0.613 ns/day, 39.145 hours/ns, 7.096 timesteps/s
-0.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.567 ns/day, 42.360 hours/ns, 6.558 timesteps/s
+50.1% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.00
-Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03
-Modify | 0.28174 | 0.28174 | 0.28174 | 0.0 | 99.97
-Other | | 5.96e-06 | | | 0.00
-
-Nlocal: 2 ave 2 max 2 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 7 ave 7 max 7 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+Comm | 1.3828e-05 | 2.9922e-05 | 4.6015e-05 | 0.0 | 0.01
+Output | 7.5817e-05 | 9.3937e-05 | 0.00011206 | 0.0 | 0.02
+Modify | 0.45735 | 0.45736 | 0.45736 | 0.0 | 99.97
+Other | | 1.204e-05 | | | 0.00
+
+Nlocal: 1 ave 1 max 1 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost: 4 ave 4 max 4 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds not checked
-Total wall time: 0:00:06
+Total wall time: 0:01:21
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index dbaada9b50..aca5cd41f9 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -18,6 +18,7 @@
#include "atom.h"
#include "comm.h"
#include "domain.h"
+#include "force.h"
#include "memory.h"
#include "error.h"
diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h
index 262a4736ed..1c874c7278 100644
--- a/src/MESSAGE/fix_client_md.h
+++ b/src/MESSAGE/fix_client_md.h
@@ -40,7 +40,7 @@ class FixClientMD : public Fix {
int maxatom,units,server_error;
double eng;
double inv_nprocs;
- double fconvert,econvert,vconvert;
+ double fconvert,econvert,pconvert;
double box[3][3];
double *xpbc;
diff --git a/src/MESSAGE/server_md.h b/src/MESSAGE/server_md.h
index 35daad8df0..289d70bdd8 100644
--- a/src/MESSAGE/server_md.h
+++ b/src/MESSAGE/server_md.h
@@ -26,7 +26,7 @@ class ServerMD : protected Pointers {
private:
int units;
- double fconvert,econvert,vconvert;
+ double fconvert,econvert,pconvert;
double **fcopy;
void box_change(double *, double *);
--
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