# 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 3.523999765515327*${_u_distance}
variable latticeconst_converted equal 3.523999765515327*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52399976551533
Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXetYMhW/NiRh.adp.txt Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43763.0530881035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0530881035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0530881035 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8454711
  ghost atom cutoff = 8.8454711
  binsize = 4.4227355, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17629.144   -17629.144       -17760       -17760       253.15       253.15    43763.053    43763.053    3193.7573    3193.7573 
    1000   -17487.355   -17487.355   -17625.413   -17625.413     267.0829     267.0829    44285.912    44285.912   -3256.6869   -3256.6869 
Loop time of 238.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.362 ns/day, 66.225 hours/ns, 4.194 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.9      | 236.9      | 236.9      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34238    | 0.34238    | 0.34238    |   0.0 |  0.14
Output  | 0.00048985 | 0.00048985 | 0.00048985 |   0.0 |  0.00
Modify  | 1.028      | 1.028      | 1.028      |   0.0 |  0.43
Other   |            | 0.1371     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10895.0 ave       10895 max       10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
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) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17487.355   -17487.355   -17625.413   -17625.413     267.0829     267.0829    44285.912    44285.912   -3256.6869   -3256.6869 
    2000   -17497.595   -17497.595   -17626.913   -17626.913    250.17457    250.17457    44188.308    44188.308    315.76882    315.76882 
Loop time of 192.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.547 hours/ns, 5.188 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.61     | 191.61     | 191.61     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25246    | 0.25246    | 0.25246    |   0.0 |  0.13
Output  | 0.00021487 | 0.00021487 | 0.00021487 |   0.0 |  0.00
Modify  | 0.78632    | 0.78632    | 0.78632    |   0.0 |  0.41
Other   |            | 0.1155     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9607.00 ave        9607 max        9607 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        497820.0 ave      497820 max      497820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 497820
Ave neighs/atom = 124.45500
Neighbor list builds = 0
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) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17497.595   -17497.595   -17626.913   -17626.913    250.17457    250.17457    44188.308    44188.308    315.76882    315.76882 
    3000   -17495.582   -17495.582   -17623.874   -17623.874    248.18922    248.18922    44175.304    44175.304    1154.3466    1154.3466 
Loop time of 187.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.983 hours/ns, 5.344 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.05     | 186.05     | 186.05     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24299    | 0.24299    | 0.24299    |   0.0 |  0.13
Output  | 0.00021545 | 0.00021545 | 0.00021545 |   0.0 |  0.00
Modify  | 0.73743    | 0.73743    | 0.73743    |   0.0 |  0.39
Other   |            | 0.1107     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9662.00 ave        9662 max        9662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498577.0 ave      498577 max      498577 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498577
Ave neighs/atom = 124.64425
Neighbor list builds = 0
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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.582   -17495.582   -17623.874   -17623.874    248.18922    248.18922    44175.304    44175.304    1154.3466    1154.3466 
    4000   -17494.867   -17494.867   -17622.632   -17622.632    247.17019    247.17019    44210.163    44210.163   -94.890656   -94.890656 
Loop time of 171.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.527 hours/ns, 5.845 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.09     | 170.09     | 170.09     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22749    | 0.22749    | 0.22749    |   0.0 |  0.13
Output  | 0.00021699 | 0.00021699 | 0.00021699 |   0.0 |  0.00
Modify  | 0.6721     | 0.6721     | 0.6721     |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9750.00 ave        9750 max        9750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499014.0 ave      499014 max      499014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499014
Ave neighs/atom = 124.75350
Neighbor list builds = 0
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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17494.867   -17494.867   -17622.632   -17622.632    247.17019    247.17019    44210.163    44210.163   -94.890656   -94.890656 
    5000   -17497.691   -17497.691   -17626.954   -17626.954    250.06842    250.06842    44180.091    44180.091    678.32812    678.32812 
Loop time of 177.233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.232 hours/ns, 5.642 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.22     | 176.22     | 176.22     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22705    | 0.22705    | 0.22705    |   0.0 |  0.13
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.68142    | 0.68142    | 0.68142    |   0.0 |  0.38
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9554.00 ave        9554 max        9554 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498562.0 ave      498562 max      498562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498562
Ave neighs/atom = 124.64050
Neighbor list builds = 0
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 = 252.106796264146, Press = 162.277293401606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.691   -17497.691   -17626.954   -17626.954    250.06842    250.06842    44180.091    44180.091    678.32812    678.32812 
    6000   -17493.241   -17493.241    -17624.77    -17624.77    254.45305    254.45305    44188.191    44188.191    645.06021    645.06021 
Loop time of 179.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.769 hours/ns, 5.581 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.12     | 178.12     | 178.12     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23032    | 0.23032    | 0.23032    |   0.0 |  0.13
Output  | 0.00017981 | 0.00017981 | 0.00017981 |   0.0 |  0.00
Modify  | 0.70955    | 0.70955    | 0.70955    |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9661.00 ave        9661 max        9661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498639.0 ave      498639 max      498639 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498639
Ave neighs/atom = 124.65975
Neighbor list builds = 0
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 = 252.621956099313, Press = -21.7926354191342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17493.241   -17493.241    -17624.77    -17624.77    254.45305    254.45305    44188.191    44188.191    645.06021    645.06021 
    7000   -17498.059   -17498.059   -17628.107   -17628.107    251.58716    251.58716    44233.931    44233.931   -1638.8351   -1638.8351 
Loop time of 178.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.536 hours/ns, 5.608 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.29     | 177.29     | 177.29     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22664    | 0.22664    | 0.22664    |   0.0 |  0.13
Output  | 0.00018023 | 0.00018023 | 0.00018023 |   0.0 |  0.00
Modify  | 0.71169    | 0.71169    | 0.71169    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9555.00 ave        9555 max        9555 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498688.0 ave      498688 max      498688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498688
Ave neighs/atom = 124.67200
Neighbor list builds = 0
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 = 252.978284788216, Press = 26.0923135663379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17498.059   -17498.059   -17628.107   -17628.107    251.58716    251.58716    44233.931    44233.931   -1638.8351   -1638.8351 
    8000   -17493.292   -17493.292   -17627.401   -17627.401    259.44219    259.44219    44152.525    44152.525    1886.5217    1886.5217 
Loop time of 178.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.720 hours/ns, 5.587 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.96     | 177.96     | 177.96     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22816    | 0.22816    | 0.22816    |   0.0 |  0.13
Output  | 0.00017636 | 0.00017636 | 0.00017636 |   0.0 |  0.00
Modify  | 0.7022     | 0.7022     | 0.7022     |   0.0 |  0.39
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9562.00 ave        9562 max        9562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498328.0 ave      498328 max      498328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498328
Ave neighs/atom = 124.58200
Neighbor list builds = 0
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 = 253.010889154192, Press = -7.27501466620518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17493.292   -17493.292   -17627.401   -17627.401    259.44219    259.44219    44152.525    44152.525    1886.5217    1886.5217 
    9000   -17496.171   -17496.171   -17625.146   -17625.146    249.51227    249.51227     44208.04     44208.04   -291.77296   -291.77296 
Loop time of 174.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.501 hours/ns, 5.727 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.57     | 173.57     | 173.57     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22386    | 0.22386    | 0.22386    |   0.0 |  0.13
Output  | 0.00018819 | 0.00018819 | 0.00018819 |   0.0 |  0.00
Modify  | 0.70015    | 0.70015    | 0.70015    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9564.00 ave        9564 max        9564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498681.0 ave      498681 max      498681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498681
Ave neighs/atom = 124.67025
Neighbor list builds = 0
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 = 252.697259254643, Press = 4.13215585350871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17496.171   -17496.171   -17625.146   -17625.146    249.51227    249.51227     44208.04     44208.04   -291.77296   -291.77296 
   10000   -17490.536   -17490.536   -17622.706   -17622.706    255.69198    255.69198    44192.335    44192.335    764.76531    764.76531 
Loop time of 181.233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.342 hours/ns, 5.518 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.18     | 180.18     | 180.18     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2303     | 0.2303     | 0.2303     |   0.0 |  0.13
Output  | 0.00021639 | 0.00021639 | 0.00021639 |   0.0 |  0.00
Modify  | 0.7123     | 0.7123     | 0.7123     |   0.0 |  0.39
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9616.00 ave        9616 max        9616 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498379.0 ave      498379 max      498379 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498379
Ave neighs/atom = 124.59475
Neighbor list builds = 0
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 = 253.064568905068, Press = -0.397571415249647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17490.536   -17490.536   -17622.706   -17622.706    255.69198    255.69198    44192.335    44192.335    764.76531    764.76531 
   11000   -17494.302   -17494.302   -17625.645   -17625.645    254.09184    254.09184     44215.42     44215.42   -508.68718   -508.68718 
Loop time of 170.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.427 hours/ns, 5.857 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.72     | 169.72     | 169.72     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22267    | 0.22267    | 0.22267    |   0.0 |  0.13
Output  | 0.00017985 | 0.00017985 | 0.00017985 |   0.0 |  0.00
Modify  | 0.69242    | 0.69242    | 0.69242    |   0.0 |  0.41
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9539.00 ave        9539 max        9539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498750.0 ave      498750 max      498750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498750
Ave neighs/atom = 124.68750
Neighbor list builds = 0
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44199.3683658188

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0