final testing

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

#include "atom.h"

#include "comm.h"

#include "domain.h"

#include "force.h"

#include "memory.h"

#include "error.h"

  int maxatom,units,server_error;

  double eng;

  double inv_nprocs;

  double fconvert,econvert,vconvert;

  double fconvert,econvert,pconvert;

  double box[3][3];

  double *xpbc;

 private:

  int units;

  double fconvert,econvert,vconvert;

  double fconvert,econvert,pconvert;

  double **fcopy;

  void box_change(double *, double *);