final testing

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
+variable        mode index file
-message         client aimd zmq localhost:5555
-#message         client aimd mpi/two tmp.couple
-#message         client aimd mpi/one tmp.couple
 
-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 
+       0          300            0            0   -48.030793   -78159.503 
-       1  0.063865861            0            0   -48.069381   -172693.93 
+       1    298.24318            0            0    -48.03102    -78167.19 
-       2   0.25546344            0            0    -48.06881    -172693.1 
+       2    296.85584            0            0   -48.031199    -78173.26 
-Loop time of 0.281842 on 1 procs for 2 steps with 2 atoms
+       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
+Performance: 0.567 ns/day, 42.360 hours/ns, 6.558 timesteps/s
-0.0% CPU use with 1 MPI tasks x no OpenMP threads
+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
+Comm    | 1.3828e-05 | 2.9922e-05 | 4.6015e-05 |   0.0 |  0.01
-Output  | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 |   0.0 |  0.03
+Output  | 7.5817e-05 | 9.3937e-05 | 0.00011206 |   0.0 |  0.02
-Modify  | 0.28174    | 0.28174    | 0.28174    |   0.0 | 99.97
+Modify  | 0.45735    | 0.45736    | 0.45736    |   0.0 | 99.97
-Other   |            | 5.96e-06   |            |       |  0.00
+Other   |            | 1.204e-05  |            |       |  0.00
 
-Nlocal:    2 ave 2 max 2 min
+Nlocal:    1 ave 1 max 1 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost:    7 ave 7 max 7 min
+Nghost:    4 ave 4 max 4 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+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

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"
 

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;
 

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 *);