# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.8265378177165985*${_u_distance}
variable latticeconst_converted equal 4.8265378177165985*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.8265378177166
Lattice spacing in x,y,z = 4.82654 4.82654 4.82654
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.2654 48.2654 48.2654)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000315905 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Cs
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 112436.453933059    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 112436.453933059*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 112436.453933059 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.6064
  ghost atom cutoff = 9.6064
  binsize = 4.8032, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1409.1224   -1409.1224   -1479.7019   -1479.7019       273.15       273.15    112436.45    112436.45     670.4886     670.4886 
    1000   -1335.1641   -1335.1641    -1410.095    -1410.095    289.99022    289.99022    116265.34    116265.34   -134.55368   -134.55368 
Loop time of 13.4803 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.409 ns/day, 3.745 hours/ns, 74.182 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.065     | 13.065     | 13.065     |   0.0 | 96.92
Neigh   | 0.0068681  | 0.0068681  | 0.0068681  |   0.0 |  0.05
Comm    | 0.092334   | 0.092334   | 0.092334   |   0.0 |  0.68
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30425    | 0.30425    | 0.30425    |   0.0 |  2.26
Other   |            | 0.01158    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3222 ave 3222 max 3222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60032 ave 60032 max 60032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60032
Ave neighs/atom = 30.016
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1335.1641   -1335.1641    -1410.095    -1410.095    289.99022    289.99022    116265.34    116265.34   -134.55368   -134.55368 
    2000   -1353.7309   -1353.7309   -1423.2188   -1423.2188    268.92506    268.92506    116113.97    116113.97   -91.955099   -91.955099 
Loop time of 15.821 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.461 ns/day, 4.395 hours/ns, 63.207 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.234     | 15.234     | 15.234     |   0.0 | 96.29
Neigh   | 0.069207   | 0.069207   | 0.069207   |   0.0 |  0.44
Comm    | 0.18906    | 0.18906    | 0.18906    |   0.0 |  1.19
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.27652    | 0.27652    | 0.27652    |   0.0 |  1.75
Other   |            | 0.05268    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3361 ave 3361 max 3361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60613 ave 60613 max 60613 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60613
Ave neighs/atom = 30.3065
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1353.7309   -1353.7309   -1423.2188   -1423.2188    268.92506    268.92506    116113.97    116113.97   -91.955099   -91.955099 
    3000   -1356.9257   -1356.9257   -1427.5752   -1427.5752    273.42086    273.42086    116459.21    116459.21   -39.236301   -39.236301 
Loop time of 16.1575 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.347 ns/day, 4.488 hours/ns, 61.891 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.604     | 15.604     | 15.604     |   0.0 | 96.57
Neigh   | 0.012009   | 0.012009   | 0.012009   |   0.0 |  0.07
Comm    | 0.16326    | 0.16326    | 0.16326    |   0.0 |  1.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23576    | 0.23576    | 0.23576    |   0.0 |  1.46
Other   |            | 0.1424     |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3382 ave 3382 max 3382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60968 ave 60968 max 60968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60968
Ave neighs/atom = 30.484
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1356.9257   -1356.9257   -1427.5752   -1427.5752    273.42086    273.42086    116459.21    116459.21   -39.236301   -39.236301 
    4000   -1363.2441   -1363.2441   -1433.1586   -1433.1586    270.57638    270.57638    116421.85    116421.85    156.23186    156.23186 
Loop time of 16.3561 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.282 ns/day, 4.543 hours/ns, 61.139 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.011     | 16.011     | 16.011     |   0.0 | 97.89
Neigh   | 0.036509   | 0.036509   | 0.036509   |   0.0 |  0.22
Comm    | 0.052538   | 0.052538   | 0.052538   |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.24458    | 0.24458    | 0.24458    |   0.0 |  1.50
Other   |            | 0.01171    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3405 ave 3405 max 3405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61059 ave 61059 max 61059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61059
Ave neighs/atom = 30.5295
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1363.2441   -1363.2441   -1433.1586   -1433.1586    270.57638    270.57638    116421.85    116421.85    156.23186    156.23186 
    5000    -1375.091    -1375.091   -1446.1956   -1446.1956    275.18221    275.18221    116283.42    116283.42    212.04541    212.04541 
Loop time of 16.1076 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.082 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.605     | 15.605     | 15.605     |   0.0 | 96.88
Neigh   | 0.0085256  | 0.0085256  | 0.0085256  |   0.0 |  0.05
Comm    | 0.09486    | 0.09486    | 0.09486    |   0.0 |  0.59
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38674    | 0.38674    | 0.38674    |   0.0 |  2.40
Other   |            | 0.01269    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3421 ave 3421 max 3421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61637 ave 61637 max 61637 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61637
Ave neighs/atom = 30.8185
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.205919622533, Press = -51.1026376173426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -1375.091    -1375.091   -1446.1956   -1446.1956    275.18221    275.18221    116283.42    116283.42    212.04541    212.04541 
    6000   -1385.0252   -1385.0252   -1455.7832   -1455.7832    273.84055    273.84055     116153.7     116153.7    313.78349    313.78349 
Loop time of 16.3587 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.282 ns/day, 4.544 hours/ns, 61.130 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.825     | 15.825     | 15.825     |   0.0 | 96.74
Neigh   | 0.027814   | 0.027814   | 0.027814   |   0.0 |  0.17
Comm    | 0.053221   | 0.053221   | 0.053221   |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.41017    | 0.41017    | 0.41017    |   0.0 |  2.51
Other   |            | 0.04235    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3415 ave 3415 max 3415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62155 ave 62155 max 62155 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62155
Ave neighs/atom = 31.0775
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.675906028363, Press = 1.08458874736178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1385.0252   -1385.0252   -1455.7832   -1455.7832    273.84055    273.84055     116153.7     116153.7    313.78349    313.78349 
    7000   -1389.6825   -1389.6825   -1460.4668   -1460.4668    273.94253    273.94253    116169.24    116169.24    208.59704    208.59704 
Loop time of 16.5498 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.221 ns/day, 4.597 hours/ns, 60.424 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16         | 16         | 16         |   0.0 | 96.68
Neigh   | 0.0058088  | 0.0058088  | 0.0058088  |   0.0 |  0.04
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.68
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37908    | 0.37908    | 0.37908    |   0.0 |  2.29
Other   |            | 0.05199    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3420 ave 3420 max 3420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62210 ave 62210 max 62210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62210
Ave neighs/atom = 31.105
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.289754786502, Press = -2.01471835307458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1389.6825   -1389.6825   -1460.4668   -1460.4668    273.94253    273.94253    116169.24    116169.24    208.59704    208.59704 
    8000   -1388.7991   -1388.7991   -1459.5879   -1459.5879    273.95991    273.95991    116410.62    116410.62   -138.75401   -138.75401 
Loop time of 16.3328 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.290 ns/day, 4.537 hours/ns, 61.227 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.845     | 15.845     | 15.845     |   0.0 | 97.01
Neigh   | 0.033793   | 0.033793   | 0.033793   |   0.0 |  0.21
Comm    | 0.082931   | 0.082931   | 0.082931   |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.35902    | 0.35902    | 0.35902    |   0.0 |  2.20
Other   |            | 0.01185    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3416 ave 3416 max 3416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62072 ave 62072 max 62072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62072
Ave neighs/atom = 31.036
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.306297957149, Press = -1.21759566365852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1388.7991   -1388.7991   -1459.5879   -1459.5879    273.95991    273.95991    116410.62    116410.62   -138.75401   -138.75401 
    9000   -1386.2955   -1386.2955   -1456.2208   -1456.2208    270.61835    270.61835    116471.64    116471.64   -189.06331   -189.06331 
Loop time of 15.5689 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.550 ns/day, 4.325 hours/ns, 64.230 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.924     | 14.924     | 14.924     |   0.0 | 95.86
Neigh   | 0.0060771  | 0.0060771  | 0.0060771  |   0.0 |  0.04
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.98
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35366    | 0.35366    | 0.35366    |   0.0 |  2.27
Other   |            | 0.1319     |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3385 ave 3385 max 3385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62155 ave 62155 max 62155 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62155
Ave neighs/atom = 31.0775
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.478052542536, Press = -0.743845527516663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1386.2955   -1386.2955   -1456.2208   -1456.2208    270.61835    270.61835    116471.64    116471.64   -189.06331   -189.06331 
   10000   -1384.8783   -1384.8783   -1454.4535   -1454.4535    269.26336    269.26336     116738.3     116738.3   -488.76681   -488.76681 
Loop time of 15.9035 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.433 ns/day, 4.418 hours/ns, 62.879 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.391     | 15.391     | 15.391     |   0.0 | 96.78
Neigh   | 0.037557   | 0.037557   | 0.037557   |   0.0 |  0.24
Comm    | 0.093132   | 0.093132   | 0.093132   |   0.0 |  0.59
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30988    | 0.30988    | 0.30988    |   0.0 |  1.95
Other   |            | 0.07186    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3408 ave 3408 max 3408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61781 ave 61781 max 61781 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61781
Ave neighs/atom = 30.8905
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.144198111399, Press = -3.98797166274694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1384.8783   -1384.8783   -1454.4535   -1454.4535    269.26336    269.26336     116738.3     116738.3   -488.76681   -488.76681 
   11000   -1388.0633   -1388.0633   -1457.3495   -1457.3495     268.1448     268.1448    116327.46    116327.46    72.475435    72.475435 
Loop time of 15.6474 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.908 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.979     | 14.979     | 14.979     |   0.0 | 95.73
Neigh   | 0.004127   | 0.004127   | 0.004127   |   0.0 |  0.03
Comm    | 0.14266    | 0.14266    | 0.14266    |   0.0 |  0.91
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40925    | 0.40925    | 0.40925    |   0.0 |  2.62
Other   |            | 0.1118     |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3418 ave 3418 max 3418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62080 ave 62080 max 62080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62080
Ave neighs/atom = 31.04
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.258708338498, Press = -2.23936427648169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1388.0633   -1388.0633   -1457.3495   -1457.3495     268.1448     268.1448    116327.46    116327.46    72.475435    72.475435 
   12000   -1389.4631   -1389.4631   -1458.2059   -1458.2059    266.04197    266.04197    116331.21    116331.21    128.76116    128.76116 
Loop time of 16.0604 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.380 ns/day, 4.461 hours/ns, 62.265 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.622     | 15.622     | 15.622     |   0.0 | 97.27
Neigh   | 0.004226   | 0.004226   | 0.004226   |   0.0 |  0.03
Comm    | 0.023304   | 0.023304   | 0.023304   |   0.0 |  0.15
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.36795    | 0.36795    | 0.36795    |   0.0 |  2.29
Other   |            | 0.04272    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3413 ave 3413 max 3413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62005 ave 62005 max 62005 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62005
Ave neighs/atom = 31.0025
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
116378.375000679

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0