# 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 3.523999392986298*${_u_distance}
variable latticeconst_converted equal 3.523999392986298*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5239993929863
Lattice spacing in x,y,z = 3.5239994 3.5239994 3.5239994
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 (35.239994 35.239994 35.239994)
  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 (35.239994 35.239994 35.239994)
  create_atoms CPU = 0.007 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-XXXXXX3ZKFL3/NiPd.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 43763.0392092666    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0392092666*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0392092666 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_559286646876_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 = 8.8996314
  ghost atom cutoff = 8.8996314
  binsize = 4.4498157, 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    43763.039    43763.039    3193.8031    3193.8031 
    1000   -17487.355   -17487.355   -17625.413   -17625.413    267.08294    267.08294    44285.911    44285.911   -3256.6457   -3256.6457 
Loop time of 213.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.349 hours/ns, 4.680 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    | 212.33     | 212.33     | 212.33     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30749    | 0.30749    | 0.30749    |   0.0 |  0.14
Output  | 0.00022323 | 0.00022323 | 0.00022323 |   0.0 |  0.00
Modify  | 0.89242    | 0.89242    | 0.89242    |   0.0 |  0.42
Other   |            | 0.1233     |            |       |  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) = 8.387 | 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 
    1000   -17487.355   -17487.355   -17625.413   -17625.413    267.08294    267.08294    44285.911    44285.911   -3256.6457   -3256.6457 
    2000   -17497.595   -17497.595   -17626.913   -17626.913    250.17452    250.17452    44188.309    44188.309    315.74191    315.74191 
Loop time of 185.695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.582 hours/ns, 5.385 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    | 184.63     | 184.63     | 184.63     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25031    | 0.25031    | 0.25031    |   0.0 |  0.13
Output  | 0.00026573 | 0.00026573 | 0.00026573 |   0.0 |  0.00
Modify  | 0.7032     | 0.7032     | 0.7032     |   0.0 |  0.38
Other   |            | 0.1065     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10395.0 ave       10395 max       10395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        506614.0 ave      506614 max      506614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 506614
Ave neighs/atom = 126.65350
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 
    2000   -17497.595   -17497.595   -17626.913   -17626.913    250.17452    250.17452    44188.309    44188.309    315.74191    315.74191 
    3000   -17495.582   -17495.582   -17623.874   -17623.874    248.18929    248.18929    44175.304    44175.304    1154.3465    1154.3465 
Loop time of 187.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.093 hours/ns, 5.332 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    | 186.47     | 186.47     | 186.47     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25284    | 0.25284    | 0.25284    |   0.0 |  0.13
Output  | 0.00025945 | 0.00025945 | 0.00025945 |   0.0 |  0.00
Modify  | 0.7046     | 0.7046     | 0.7046     |   0.0 |  0.38
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10497.0 ave       10497 max       10497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508253.0 ave      508253 max      508253 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508253
Ave neighs/atom = 127.06325
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    248.18929    248.18929    44175.304    44175.304    1154.3465    1154.3465 
    4000   -17494.867   -17494.867   -17622.632   -17622.632     247.1702     247.1702    44210.163    44210.163   -94.882709   -94.882709 
Loop time of 186.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.878 hours/ns, 5.354 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    | 185.7      | 185.7      | 185.7      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25325    | 0.25325    | 0.25325    |   0.0 |  0.14
Output  | 0.00021682 | 0.00021682 | 0.00021682 |   0.0 |  0.00
Modify  | 0.70399    | 0.70399    | 0.70399    |   0.0 |  0.38
Other   |            | 0.1074     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10474.0 ave       10474 max       10474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509404.0 ave      509404 max      509404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509404
Ave neighs/atom = 127.35100
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     247.1702     247.1702    44210.163    44210.163   -94.882709   -94.882709 
    5000   -17497.691   -17497.691   -17626.954   -17626.954    250.06844    250.06844    44180.091    44180.091    678.30717    678.30717 
Loop time of 190.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.016 hours/ns, 5.239 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    | 189.78     | 189.78     | 189.78     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25341    | 0.25341    | 0.25341    |   0.0 |  0.13
Output  | 0.00019091 | 0.00019091 | 0.00019091 |   0.0 |  0.00
Modify  | 0.71578    | 0.71578    | 0.71578    |   0.0 |  0.38
Other   |            | 0.1066     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10369.0 ave       10369 max       10369 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508424.0 ave      508424 max      508424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508424
Ave neighs/atom = 127.10600
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 = 252.106802987506, Press = 162.275837967546
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    250.06844    250.06844    44180.091    44180.091    678.30717    678.30717 
    6000   -17493.241   -17493.241    -17624.77    -17624.77    254.45305    254.45305    44188.191    44188.191    645.08044    645.08044 
Loop time of 195.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.336 hours/ns, 5.112 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    | 194.49     | 194.49     | 194.49     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26109    | 0.26109    | 0.26109    |   0.0 |  0.13
Output  | 0.00017553 | 0.00017553 | 0.00017553 |   0.0 |  0.00
Modify  | 0.75047    | 0.75047    | 0.75047    |   0.0 |  0.38
Other   |            | 0.1067     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10501.0 ave       10501 max       10501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508796.0 ave      508796 max      508796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508796
Ave neighs/atom = 127.19900
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 = 252.621953245976, Press = -21.7909098430364
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    645.08044    645.08044 
    7000   -17498.059   -17498.059   -17628.107   -17628.107    251.58707    251.58707    44233.932    44233.932   -1638.8328   -1638.8328 
Loop time of 181.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.308 hours/ns, 5.522 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    | 180.04     | 180.04     | 180.04     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24781    | 0.24781    | 0.24781    |   0.0 |  0.14
Output  | 0.00017804 | 0.00017804 | 0.00017804 |   0.0 |  0.00
Modify  | 0.71402    | 0.71402    | 0.71402    |   0.0 |  0.39
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10411.0 ave       10411 max       10411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508832.0 ave      508832 max      508832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508832
Ave neighs/atom = 127.20800
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 = 252.97828639581, Press = 26.0916619043728
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    251.58707    251.58707    44233.932    44233.932   -1638.8328   -1638.8328 
    8000   -17493.292   -17493.292   -17627.401   -17627.401    259.44221    259.44221    44152.523    44152.523    1886.6076    1886.6076 
Loop time of 187.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.143 hours/ns, 5.327 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    | 186.63     | 186.63     | 186.63     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25218    | 0.25218    | 0.25218    |   0.0 |  0.13
Output  | 0.0001754  | 0.0001754  | 0.0001754  |   0.0 |  0.00
Modify  | 0.73021    | 0.73021    | 0.73021    |   0.0 |  0.39
Other   |            | 0.106      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10404.0 ave       10404 max       10404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        507727.0 ave      507727 max      507727 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 507727
Ave neighs/atom = 126.93175
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 = 253.010885971061, Press = -7.2750365653046
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    259.44221    259.44221    44152.523    44152.523    1886.6076    1886.6076 
    9000   -17496.171   -17496.171   -17625.146   -17625.146    249.51199    249.51199    44208.039    44208.039   -291.73948   -291.73948 
Loop time of 180.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.104 hours/ns, 5.544 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    | 179.3      | 179.3      | 179.3      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24812    | 0.24812    | 0.24812    |   0.0 |  0.14
Output  | 0.00018207 | 0.00018207 | 0.00018207 |   0.0 |  0.00
Modify  | 0.71915    | 0.71915    | 0.71915    |   0.0 |  0.40
Other   |            | 0.1069     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10398.0 ave       10398 max       10398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508765.0 ave      508765 max      508765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508765
Ave neighs/atom = 127.19125
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 = 252.697269485845, Press = 4.13246375183675
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    249.51199    249.51199    44208.039    44208.039   -291.73948   -291.73948 
   10000   -17490.537   -17490.537   -17622.707   -17622.707     255.6916     255.6916    44192.335    44192.335    764.71064    764.71064 
Loop time of 181.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.326 hours/ns, 5.520 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    | 180.1      | 180.1      | 180.1      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24926    | 0.24926    | 0.24926    |   0.0 |  0.14
Output  | 0.00017797 | 0.00017797 | 0.00017797 |   0.0 |  0.00
Modify  | 0.72004    | 0.72004    | 0.72004    |   0.0 |  0.40
Other   |            | 0.1065     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10467.0 ave       10467 max       10467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        507896.0 ave      507896 max      507896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 507896
Ave neighs/atom = 126.97400
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 = 253.064575642994, Press = -0.397855291461305
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   -17490.537   -17490.537   -17622.707   -17622.707     255.6916     255.6916    44192.335    44192.335    764.71064    764.71064 
   11000   -17494.301   -17494.301   -17625.645   -17625.645    254.09234    254.09234    44215.418    44215.418   -508.56877   -508.56877 
Loop time of 179.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.731 hours/ns, 5.586 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    | 177.97     | 177.97     | 177.97     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24724    | 0.24724    | 0.24724    |   0.0 |  0.14
Output  | 0.00017855 | 0.00017855 | 0.00017855 |   0.0 |  0.00
Modify  | 0.70973    | 0.70973    | 0.70973    |   0.0 |  0.40
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:        10419.0 ave       10419 max       10419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508747.0 ave      508747 max      508747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508747
Ave neighs/atom = 127.18675
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
44199.368336642

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0