# 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 = 0.005 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-XXXXXXp0VZmF/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 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

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   -17618.806   -17618.806       -17760       -17760       273.15       273.15    43763.039    43763.039    3446.1266    3446.1266 
    1000   -17465.319   -17465.319   -17614.701   -17614.701    288.99042    288.99042    44293.272    44293.272   -2038.5033   -2038.5033 
Loop time of 218.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.635 hours/ns, 4.581 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    | 216.99     | 216.99     | 216.99     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30187    | 0.30187    | 0.30187    |   0.0 |  0.14
Output  | 0.0002646  | 0.0002646  | 0.0002646  |   0.0 |  0.00
Modify  | 0.86943    | 0.86943    | 0.86943    |   0.0 |  0.40
Other   |            | 0.1214     |            |       |  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   -17465.319   -17465.319   -17614.701   -17614.701    288.99042    288.99042    44293.272    44293.272   -2038.5033   -2038.5033 
    2000   -17476.893   -17476.893   -17615.249   -17615.249    267.66011    267.66011    44242.002    44242.002   -326.31617   -326.31617 
Loop time of 187.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.075 hours/ns, 5.334 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    | 186.42     | 186.42     | 186.42     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24794    | 0.24794    | 0.24794    |   0.0 |  0.13
Output  | 0.00022292 | 0.00022292 | 0.00022292 |   0.0 |  0.00
Modify  | 0.69835    | 0.69835    | 0.69835    |   0.0 |  0.37
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:        10365.0 ave       10365 max       10365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        507650.0 ave      507650 max      507650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 507650
Ave neighs/atom = 126.91250
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   -17476.893   -17476.893   -17615.249   -17615.249    267.66011    267.66011    44242.002    44242.002   -326.31617   -326.31617 
    3000   -17474.232   -17474.232   -17611.446   -17611.446    265.44995    265.44995    44204.104    44204.104    1628.4625    1628.4625 
Loop time of 189.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.736 hours/ns, 5.267 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    | 188.79     | 188.79     | 188.79     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24953    | 0.24953    | 0.24953    |   0.0 |  0.13
Output  | 0.00021564 | 0.00021564 | 0.00021564 |   0.0 |  0.00
Modify  | 0.7061     | 0.7061     | 0.7061     |   0.0 |  0.37
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:        10377.0 ave       10377 max       10377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508526.0 ave      508526 max      508526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508526
Ave neighs/atom = 127.13150
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   -17474.232   -17474.232   -17611.446   -17611.446    265.44995    265.44995    44204.104    44204.104    1628.4625    1628.4625 
    4000   -17473.903   -17473.903   -17612.257   -17612.257    267.65687    267.65687     44224.34     44224.34    800.27379    800.27379 
Loop time of 191.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.216 hours/ns, 5.220 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    | 190.51     | 190.51     | 190.51     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25088    | 0.25088    | 0.25088    |   0.0 |  0.13
Output  | 0.00026967 | 0.00026967 | 0.00026967 |   0.0 |  0.00
Modify  | 0.70686    | 0.70686    | 0.70686    |   0.0 |  0.37
Other   |            | 0.1072     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10410.0 ave       10410 max       10410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510155.0 ave      510155 max      510155 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510155
Ave neighs/atom = 127.53875
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   -17473.903   -17473.903   -17612.257   -17612.257    267.65687    267.65687     44224.34     44224.34    800.27379    800.27379 
    5000   -17476.419   -17476.419   -17615.371   -17615.371    268.81176    268.81176    44255.011    44255.011   -817.28074   -817.28074 
Loop time of 195.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.337 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    | 194.54     | 194.54     | 194.54     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25273    | 0.25273    | 0.25273    |   0.0 |  0.13
Output  | 0.0002229  | 0.0002229  | 0.0002229  |   0.0 |  0.00
Modify  | 0.7166     | 0.7166     | 0.7166     |   0.0 |  0.37
Other   |            | 0.1065     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10358.0 ave       10358 max       10358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509300.0 ave      509300 max      509300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509300
Ave neighs/atom = 127.32500
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 = 272.557038089369, Press = 292.666254801802
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   -17476.419   -17476.419   -17615.371   -17615.371    268.81176    268.81176    44255.011    44255.011   -817.28074   -817.28074 
    6000    -17472.18    -17472.18   -17612.834   -17612.834    272.10459    272.10459    44230.611    44230.611    513.26143    513.26143 
Loop time of 197.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.872 hours/ns, 5.062 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    | 196.45     | 196.45     | 196.45     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25371    | 0.25371    | 0.25371    |   0.0 |  0.13
Output  | 0.00023039 | 0.00023039 | 0.00023039 |   0.0 |  0.00
Modify  | 0.73284    | 0.73284    | 0.73284    |   0.0 |  0.37
Other   |            | 0.1054     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10436.0 ave       10436 max       10436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508562.0 ave      508562 max      508562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508562
Ave neighs/atom = 127.14050
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 = 272.570435422851, Press = -27.774607740242
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    -17472.18    -17472.18   -17612.834   -17612.834    272.10459    272.10459    44230.611    44230.611    513.26143    513.26143 
    7000    -17476.88    -17476.88    -17617.94    -17617.94    272.89043    272.89043     44168.98     44168.98     2451.719     2451.719 
Loop time of 189.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.740 hours/ns, 5.267 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    | 188.78     | 188.78     | 188.78     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2496     | 0.2496     | 0.2496     |   0.0 |  0.13
Output  | 0.0001772  | 0.0001772  | 0.0001772  |   0.0 |  0.00
Modify  | 0.73261    | 0.73261    | 0.73261    |   0.0 |  0.39
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10315.0 ave       10315 max       10315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509306.0 ave      509306 max      509306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509306
Ave neighs/atom = 127.32650
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 = 272.975319497392, Press = 27.0627666672895
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    -17476.88    -17476.88    -17617.94    -17617.94    272.89043    272.89043     44168.98     44168.98     2451.719     2451.719 
    8000   -17471.843   -17471.843   -17614.162   -17614.162    275.32475    275.32475     44260.55     44260.55   -819.22177   -819.22177 
Loop time of 184.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.309 hours/ns, 5.414 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    | 183.63     | 183.63     | 183.63     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25177    | 0.25177    | 0.25177    |   0.0 |  0.14
Output  | 0.00023107 | 0.00023107 | 0.00023107 |   0.0 |  0.00
Modify  | 0.72475    | 0.72475    | 0.72475    |   0.0 |  0.39
Other   |            | 0.1059     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10417.0 ave       10417 max       10417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510259.0 ave      510259 max      510259 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510259
Ave neighs/atom = 127.56475
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 = 273.012396957544, Press = 14.9624928366538
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   -17471.843   -17471.843   -17614.162   -17614.162    275.32475    275.32475     44260.55     44260.55   -819.22177   -819.22177 
    9000   -17472.975   -17472.975    -17613.04    -17613.04    270.96616    270.96616    44222.394    44222.394    786.61205    786.61205 
Loop time of 186.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.914 hours/ns, 5.351 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    | 185.81     | 185.81     | 185.81     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2472     | 0.2472     | 0.2472     |   0.0 |  0.13
Output  | 0.0001804  | 0.0001804  | 0.0001804  |   0.0 |  0.00
Modify  | 0.72533    | 0.72533    | 0.72533    |   0.0 |  0.39
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10282.0 ave       10282 max       10282 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508323.0 ave      508323 max      508323 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508323
Ave neighs/atom = 127.08075
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 = 272.974031790823, Press = -1.83353586801454
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   -17472.975   -17472.975    -17613.04    -17613.04    270.96616    270.96616    44222.394    44222.394    786.61205    786.61205 
   10000     -17476.7     -17476.7   -17614.138   -17614.138    265.88223    265.88223    44205.506    44205.506     1289.348     1289.348 
Loop time of 186.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.711 hours/ns, 5.372 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    | 185.08     | 185.08     | 185.08     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24885    | 0.24885    | 0.24885    |   0.0 |  0.13
Output  | 0.00022559 | 0.00022559 | 0.00022559 |   0.0 |  0.00
Modify  | 0.72185    | 0.72185    | 0.72185    |   0.0 |  0.39
Other   |            | 0.1059     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10436.0 ave       10436 max       10436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508958.0 ave      508958 max      508958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508958
Ave neighs/atom = 127.23950
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 = 273.171268062505, Press = 8.01192524625104
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     -17476.7     -17476.7   -17614.138   -17614.138    265.88223    265.88223    44205.506    44205.506     1289.348     1289.348 
   11000   -17469.721   -17469.721   -17613.491   -17613.491    278.13186    278.13186     44267.06     44267.06   -943.30774   -943.30774 
Loop time of 185.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.632 hours/ns, 5.380 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    | 184.8      | 184.8      | 184.8      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24553    | 0.24553    | 0.24553    |   0.0 |  0.13
Output  | 0.00017875 | 0.00017875 | 0.00017875 |   0.0 |  0.00
Modify  | 0.72083    | 0.72083    | 0.72083    |   0.0 |  0.39
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10304.0 ave       10304 max       10304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509655.0 ave      509655 max      509655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509655
Ave neighs/atom = 127.41375
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 = 273.386583472755, Press = 4.17994147711387
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 
   11000   -17469.721   -17469.721   -17613.491   -17613.491    278.13186    278.13186     44267.06     44267.06   -943.30774   -943.30774 
   12000   -17475.867   -17475.867    -17617.65    -17617.65    274.28985    274.28985    44195.562    44195.562    1464.3054    1464.3054 
Loop time of 182.799 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.777 hours/ns, 5.470 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    | 181.72     | 181.72     | 181.72     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25027    | 0.25027    | 0.25027    |   0.0 |  0.14
Output  | 0.00017677 | 0.00017677 | 0.00017677 |   0.0 |  0.00
Modify  | 0.71837    | 0.71837    | 0.71837    |   0.0 |  0.39
Other   |            | 0.1078     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10434.0 ave       10434 max       10434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508031.0 ave      508031 max      508031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508031
Ave neighs/atom = 127.00775
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 = 273.36282201405, Press = -2.87523878898982
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 
   12000   -17475.867   -17475.867    -17617.65    -17617.65    274.28985    274.28985    44195.562    44195.562    1464.3054    1464.3054 
   13000   -17471.672   -17471.672   -17613.239   -17613.239    273.87106    273.87106    44204.611    44204.611    1568.1127    1568.1127 
Loop time of 192.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.586 hours/ns, 5.184 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    | 191.82     | 191.82     | 191.82     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25218    | 0.25218    | 0.25218    |   0.0 |  0.13
Output  | 0.00022528 | 0.00022528 | 0.00022528 |   0.0 |  0.00
Modify  | 0.73543    | 0.73543    | 0.73543    |   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:        10394.0 ave       10394 max       10394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509343.0 ave      509343 max      509343 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509343
Ave neighs/atom = 127.33575
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 = 273.439849056045, Press = 12.7665029892313
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 
   13000   -17471.672   -17471.672   -17613.239   -17613.239    273.87106    273.87106    44204.611    44204.611    1568.1127    1568.1127 
   14000   -17473.136   -17473.136   -17615.183   -17615.183     274.7995     274.7995    44272.074    44272.074   -1433.2195   -1433.2195 
Loop time of 193.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.721 hours/ns, 5.171 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    | 192.31     | 192.31     | 192.31     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25187    | 0.25187    | 0.25187    |   0.0 |  0.13
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.72976    | 0.72976    | 0.72976    |   0.0 |  0.38
Other   |            | 0.1054     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10424.0 ave       10424 max       10424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509647.0 ave      509647 max      509647 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509647
Ave neighs/atom = 127.41175
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 = 273.401072338252, Press = 3.80532279385897
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 
   14000   -17473.136   -17473.136   -17615.183   -17615.183     274.7995     274.7995    44272.074    44272.074   -1433.2195   -1433.2195 
   15000   -17474.772   -17474.772   -17615.988   -17615.988    273.19112    273.19112    44236.196    44236.196   -60.623446   -60.623446 
Loop time of 194.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.990 hours/ns, 5.145 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    | 193.26     | 193.26     | 193.26     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25375    | 0.25375    | 0.25375    |   0.0 |  0.13
Output  | 0.00021776 | 0.00021776 | 0.00021776 |   0.0 |  0.00
Modify  | 0.74593    | 0.74593    | 0.74593    |   0.0 |  0.38
Other   |            | 0.1066     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10365.0 ave       10365 max       10365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508034.0 ave      508034 max      508034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508034
Ave neighs/atom = 127.00850
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 = 273.532863278867, Press = 0.65242568093674
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 
   15000   -17474.772   -17474.772   -17615.988   -17615.988    273.19112    273.19112    44236.196    44236.196   -60.623446   -60.623446 
   16000   -17471.768   -17471.768   -17613.589   -17613.589    274.36221    274.36221    44212.432    44212.432    1181.7978    1181.7978 
Loop time of 191.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.080 hours/ns, 5.233 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    | 190        | 190        | 190        |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25118    | 0.25118    | 0.25118    |   0.0 |  0.13
Output  | 0.00017793 | 0.00017793 | 0.00017793 |   0.0 |  0.00
Modify  | 0.72806    | 0.72806    | 0.72806    |   0.0 |  0.38
Other   |            | 0.1061     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10439.0 ave       10439 max       10439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508581.0 ave      508581 max      508581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508581
Ave neighs/atom = 127.14525
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 = 273.50624864101, Press = 2.20930099577822
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 
   16000   -17471.768   -17471.768   -17613.589   -17613.589    274.36221    274.36221    44212.432    44212.432    1181.7978    1181.7978 
   17000   -17474.901   -17474.901   -17616.384   -17616.384    273.70889    273.70889     44253.85     44253.85   -850.89622   -850.89622 
Loop time of 177.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.437 hours/ns, 5.619 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    | 176.91     | 176.91     | 176.91     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24629    | 0.24629    | 0.24629    |   0.0 |  0.14
Output  | 0.00017995 | 0.00017995 | 0.00017995 |   0.0 |  0.00
Modify  | 0.70614    | 0.70614    | 0.70614    |   0.0 |  0.40
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10413.0 ave       10413 max       10413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509253.0 ave      509253 max      509253 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509253
Ave neighs/atom = 127.31325
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 = 273.626407220741, Press = 4.85486752637036
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 
   17000   -17474.901   -17474.901   -17616.384   -17616.384    273.70889    273.70889     44253.85     44253.85   -850.89622   -850.89622 
   18000   -17474.038   -17474.038   -17615.129   -17615.129    272.95141    272.95141    44271.267    44271.267    -1426.823    -1426.823 
Loop time of 191.163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.101 hours/ns, 5.231 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    | 190.07     | 190.07     | 190.07     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25386    | 0.25386    | 0.25386    |   0.0 |  0.13
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.73585    | 0.73585    | 0.73585    |   0.0 |  0.38
Other   |            | 0.1071     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10367.0 ave       10367 max       10367 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508255.0 ave      508255 max      508255 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508255
Ave neighs/atom = 127.06375
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 = 273.561686763934, Press = -2.19463733567342
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 
   18000   -17474.038   -17474.038   -17615.129   -17615.129    272.95141    272.95141    44271.267    44271.267    -1426.823    -1426.823 
   19000   -17473.947   -17473.947   -17615.306   -17615.306    273.46952    273.46952    44193.662    44193.662     1708.041     1708.041 
Loop time of 192.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.347 hours/ns, 5.207 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    | 190.96     | 190.96     | 190.96     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25158    | 0.25158    | 0.25158    |   0.0 |  0.13
Output  | 0.00017776 | 0.00017776 | 0.00017776 |   0.0 |  0.00
Modify  | 0.7308     | 0.7308     | 0.7308     |   0.0 |  0.38
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10364.0 ave       10364 max       10364 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508141.0 ave      508141 max      508141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508141
Ave neighs/atom = 127.03525
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 = 273.541279251808, Press = 1.60304800217955
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 
   19000   -17473.947   -17473.947   -17615.306   -17615.306    273.46952    273.46952    44193.662    44193.662     1708.041     1708.041 
   20000   -17477.099   -17477.099     -17618.1     -17618.1    272.77582    272.77582    44227.582    44227.582   -13.267228   -13.267228 
Loop time of 188.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.274 hours/ns, 5.314 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    | 187.1      | 187.1      | 187.1      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25178    | 0.25178    | 0.25178    |   0.0 |  0.13
Output  | 0.00017544 | 0.00017544 | 0.00017544 |   0.0 |  0.00
Modify  | 0.72994    | 0.72994    | 0.72994    |   0.0 |  0.39
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:        10435.0 ave       10435 max       10435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509792.0 ave      509792 max      509792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509792
Ave neighs/atom = 127.44800
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 = 273.509381678131, Press = 4.31656131207069
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 
   20000   -17477.099   -17477.099     -17618.1     -17618.1    272.77582    272.77582    44227.582    44227.582   -13.267228   -13.267228 
   21000   -17475.238   -17475.238   -17616.297   -17616.297    272.88782    272.88782    44272.021    44272.021   -1582.1049   -1582.1049 
Loop time of 190.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.866 hours/ns, 5.254 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    | 189.23     | 189.23     | 189.23     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25127    | 0.25127    | 0.25127    |   0.0 |  0.13
Output  | 0.00022677 | 0.00022677 | 0.00022677 |   0.0 |  0.00
Modify  | 0.73207    | 0.73207    | 0.73207    |   0.0 |  0.38
Other   |            | 0.1061     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10373.0 ave       10373 max       10373 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508698.0 ave      508698 max      508698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508698
Ave neighs/atom = 127.17450
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 = 273.453188088939, Press = -0.00529005665877955
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 
   21000   -17475.238   -17475.238   -17616.297   -17616.297    272.88782    272.88782    44272.021    44272.021   -1582.1049   -1582.1049 
   22000   -17470.812   -17470.812   -17615.574   -17615.574    280.05282    280.05282    44201.544    44201.544    1525.1236    1525.1236 
Loop time of 181.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.390 hours/ns, 5.513 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    | 180.35     | 180.35     | 180.35     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24337    | 0.24337    | 0.24337    |   0.0 |  0.13
Output  | 0.00017471 | 0.00017471 | 0.00017471 |   0.0 |  0.00
Modify  | 0.70238    | 0.70238    | 0.70238    |   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:        10324.0 ave       10324 max       10324 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508171.0 ave      508171 max      508171 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508171
Ave neighs/atom = 127.04275
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 = 273.369261318202, Press = -0.416046367642211
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 
   22000   -17470.812   -17470.812   -17615.574   -17615.574    280.05282    280.05282    44201.544    44201.544    1525.1236    1525.1236 
   23000   -17477.802   -17477.802   -17618.102   -17618.102      271.419      271.419     44189.95     44189.95    1549.1112    1549.1112 
Loop time of 174.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.530 hours/ns, 5.724 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    | 173.66     | 173.66     | 173.66     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24508    | 0.24508    | 0.24508    |   0.0 |  0.14
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.69695    | 0.69695    | 0.69695    |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10427.0 ave       10427 max       10427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509365.0 ave      509365 max      509365 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509365
Ave neighs/atom = 127.34125
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 = 273.309833807778, Press = 5.86139396435866
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 
   23000   -17477.802   -17477.802   -17618.102   -17618.102      271.419      271.419     44189.95     44189.95    1549.1112    1549.1112 
   24000   -17472.372   -17472.372    -17615.92    -17615.92    277.70358    277.70358    44277.436    44277.436   -1686.6332   -1686.6332 
Loop time of 182.127 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.591 hours/ns, 5.491 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    | 181.06     | 181.06     | 181.06     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24858    | 0.24858    | 0.24858    |   0.0 |  0.14
Output  | 0.00039985 | 0.00039985 | 0.00039985 |   0.0 |  0.00
Modify  | 0.71647    | 0.71647    | 0.71647    |   0.0 |  0.39
Other   |            | 0.1059     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10374.0 ave       10374 max       10374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509028.0 ave      509028 max      509028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509028
Ave neighs/atom = 127.25700
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 = 273.242361989745, Press = 2.01378667932522
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 
   24000   -17472.372   -17472.372    -17615.92    -17615.92    277.70358    277.70358    44277.436    44277.436   -1686.6332   -1686.6332 
   25000   -17478.105   -17478.105   -17616.879   -17616.879    268.46761    268.46761    44227.582    44227.582    151.50762    151.50762 
Loop time of 194.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.108 hours/ns, 5.134 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    | 193.7      | 193.7      | 193.7      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25119    | 0.25119    | 0.25119    |   0.0 |  0.13
Output  | 0.00017473 | 0.00017473 | 0.00017473 |   0.0 |  0.00
Modify  | 0.73233    | 0.73233    | 0.73233    |   0.0 |  0.38
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10393.0 ave       10393 max       10393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        507989.0 ave      507989 max      507989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 507989
Ave neighs/atom = 126.99725
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44235.9942611463

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0