Commit 5c92e5aa authored by Steve Plimpton's avatar Steve Plimpton
Browse files

added W minimization example

parent 319df973

examples/COUPLE/lammps_nwchem/planewave/in.client.W.min

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# small W unit cell for use with NWChem



variable        mode index file

 

if "${mode} == file" then &

  "message client md file tmp.couple" &

elif "${mode} == zmq" &

  "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

mass		1 183.85



group           one id 2

displace_atoms  one move 0.1 0.2 0.3



replicate       $x $y $z



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 client/md

fix_modify      2 energy yes



dump            1 all custom 1 dump.W.min id type x y z



thermo          1

minimize        1.0e-6 1.0e-6 10 50

examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.3Oct19

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LAMMPS (19 Sep 2019)

# small W unit cell for use with NWChem



variable        mode index file



if "${mode} == file" then   "message client md file tmp.couple" elif "${mode} == zmq"   "message client md zmq localhost:5555"

message client md file tmp.couple

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

  reading atoms ...

  2 atoms

  read_data CPU = 0.0014801 secs

mass		1 183.85



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 1 MPI processor grid

  2 atoms

  replicate CPU = 0.000123978 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 client/md

fix_modify      2 energy yes



thermo          1

run		3

WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)

Per MPI rank memory allocation (min/avg/max) = 1.801 | 1.801 | 1.801 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0          300            0            0   -549.75686     36815830 

       1    298.93216            0            0   -549.75686     36815825 

       2    295.76254            0            0   -549.75687     36814830 

       3    290.55935            0            0   -549.75687     36811865 

Loop time of 2.60414 on 1 procs for 3 steps with 2 atoms



Performance: 0.100 ns/day, 241.124 hours/ns, 1.152 timesteps/s

0.0% CPU use with 1 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    | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 |   0.0 |  0.00

Output  | 0.00012779 | 0.00012779 | 0.00012779 |   0.0 |  0.00

Modify  | 2.604      | 2.604      | 2.604      |   0.0 | 99.99

Other   |            | 9.06e-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

Neighs:    0 ave 0 max 0 min

Histogram: 1 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: 0:00:05

examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.min.3Oct19

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LAMMPS (19 Sep 2019)

# small W unit cell for use with NWChem



variable        mode index file



if "${mode} == file" then   "message client md file tmp.couple" elif "${mode} == zmq"   "message client md zmq localhost:5555"

message client md file tmp.couple

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

  reading atoms ...

  2 atoms

  read_data CPU = 0.00183487 secs

mass		1 183.85



group           one id 2

1 atoms in group one

displace_atoms  one move 0.1 0.2 0.3



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 1 MPI processor grid

  2 atoms

  replicate CPU = 0.000159979 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 client/md

fix_modify      2 energy yes



dump            1 all custom 1 tmp.dump id type x y z



thermo          1

minimize        1.0e-6 1.0e-6 10 50

WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:174)

WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)

Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0          300            0            0   -547.52142     28510277 

       1          300            0            0   -549.43104     35614471 

       2          300            0            0   -549.75661     36815830 

       3          300            0            0   -549.75662     36815830 

Loop time of 7.71121 on 1 procs for 3 steps with 2 atoms



0.0% CPU use with 1 MPI tasks x no OpenMP threads



Minimization stats:

  Stopping criterion = energy tolerance

  Energy initial, next-to-last, final = 

        -547.560202518     -549.795386038     -549.795398827

  Force two-norm initial, final = 16.0041 0.00108353

  Force max component initial, final = 9.57978 0.000719909

  Final line search alpha, max atom move = 1 0.000719909

  Iterations, force evaluations = 3 5



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0          | 0          | 0          |   0.0 |  0.00

Neigh   | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 |   0.0 |  0.00

Comm    | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 |   0.0 |  0.00

Output  | 0.00017023 | 0.00017023 | 0.00017023 |   0.0 |  0.00

Modify  | 7.7109     | 7.7109     | 7.7109     |   0.0 |100.00

Other   |            | 0.0001729  |            |       |  0.00



Nlocal:    2 ave 2 max 2 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    0 ave 0 max 0 min

Histogram: 1 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



Total # of neighbors = 0

Ave neighs/atom = 0

Neighbor list builds = 1

Dangerous builds not checked

Total wall time: 0:00:19

examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.3Oct19

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File added.

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examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.min.3Oct19

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File added.

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