# 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 3.8900000602006912*${_u_distance}
variable latticeconst_converted equal 3.8900000602006912*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89000006020069
Lattice spacing in x,y,z = 3.8900001 3.8900001 3.8900001
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 (38.900001 38.900001 38.900001)
  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 (38.900001 38.900001 38.900001)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== 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-XXXXXXKxwClK/NiPd.adp.txt Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8717328886    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*1*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8717328886*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8717328886 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 = 9 9 9
  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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15418.806   -15418.806       -15560       -15560       273.15       273.15    58863.872    58863.872     2562.012     2562.012 
    1000   -15271.705   -15271.705   -15418.218   -15418.218    283.44017    283.44017    59574.939    59574.939   -1475.7828   -1475.7828 
Loop time of 149.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.508 hours/ns, 6.692 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    | 148.12     | 148.12     | 148.12     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25153    | 0.25153    | 0.25153    |   0.0 |  0.17
Output  | 0.00026023 | 0.00026023 | 0.00026023 |   0.0 |  0.00
Modify  | 0.93474    | 0.93474    | 0.93474    |   0.0 |  0.63
Other   |            | 0.1254     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15271.705   -15271.705   -15418.218   -15418.218    283.44017    283.44017    59574.939    59574.939   -1475.7828   -1475.7828 
    2000   -15280.525   -15280.525   -15418.546   -15418.546    267.01048    267.01048    59509.607    59509.607    679.44833    679.44833 
Loop time of 132.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.694 hours/ns, 7.570 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    | 131.07     | 131.07     | 131.07     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21068    | 0.21068    | 0.21068    |   0.0 |  0.16
Output  | 0.00025667 | 0.00025667 | 0.00025667 |   0.0 |  0.00
Modify  | 0.71723    | 0.71723    | 0.71723    |   0.0 |  0.54
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397569.0 ave      397569 max      397569 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397569
Ave neighs/atom = 99.392250
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15280.525   -15280.525   -15418.546   -15418.546    267.01048    267.01048    59509.607    59509.607    679.44833    679.44833 
    3000   -15277.738   -15277.738   -15419.686   -15419.686    274.60793    274.60793    59534.985    59534.985   -204.33866   -204.33866 
Loop time of 127.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.450 hours/ns, 7.836 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    | 126.59     | 126.59     | 126.59     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20711    | 0.20711    | 0.20711    |   0.0 |  0.16
Output  | 0.0002136  | 0.0002136  | 0.0002136  |   0.0 |  0.00
Modify  | 0.71199    | 0.71199    | 0.71199    |   0.0 |  0.56
Other   |            | 0.1047     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398074.0 ave      398074 max      398074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398074
Ave neighs/atom = 99.518500
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15277.738   -15277.738   -15419.686   -15419.686    274.60793    274.60793    59534.985    59534.985   -204.33866   -204.33866 
    4000   -15277.954   -15277.954   -15420.516   -15420.516    275.79644    275.79644    59506.517    59506.517    575.70465    575.70465 
Loop time of 123.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.344 hours/ns, 8.088 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    | 122.65     | 122.65     | 122.65     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20387    | 0.20387    | 0.20387    |   0.0 |  0.16
Output  | 0.00021394 | 0.00021394 | 0.00021394 |   0.0 |  0.00
Modify  | 0.68468    | 0.68468    | 0.68468    |   0.0 |  0.55
Other   |            | 0.1013     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398113.0 ave      398113 max      398113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398113
Ave neighs/atom = 99.528250
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15277.954   -15277.954   -15420.516   -15420.516    275.79644    275.79644    59506.517    59506.517    575.70465    575.70465 
    5000   -15279.179   -15279.179   -15422.476   -15422.476    277.21903    277.21903    59517.776    59517.776    -6.362836    -6.362836 
Loop time of 127.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.451 hours/ns, 7.836 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    | 126.61     | 126.61     | 126.61     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20683    | 0.20683    | 0.20683    |   0.0 |  0.16
Output  | 0.0002245  | 0.0002245  | 0.0002245  |   0.0 |  0.00
Modify  | 0.70515    | 0.70515    | 0.70515    |   0.0 |  0.55
Other   |            | 0.103      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398019.0 ave      398019 max      398019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398019
Ave neighs/atom = 99.504750
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 = 273.607401001495, Press = -317.242758187315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15279.179   -15279.179   -15422.476   -15422.476    277.21903    277.21903    59517.776    59517.776    -6.362836    -6.362836 
    6000   -15275.362   -15275.362   -15416.803   -15416.803    273.62623    273.62623    59589.871    59589.871   -1670.8922   -1670.8922 
Loop time of 121.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.828 hours/ns, 8.212 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    | 120.78     | 120.78     | 120.78     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20112    | 0.20112    | 0.20112    |   0.0 |  0.17
Output  | 0.00017619 | 0.00017619 | 0.00017619 |   0.0 |  0.00
Modify  | 0.69822    | 0.69822    | 0.69822    |   0.0 |  0.57
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398183.0 ave      398183 max      398183 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398183
Ave neighs/atom = 99.545750
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 = 272.88986430568, Press = 0.255211747698979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15275.362   -15275.362   -15416.803   -15416.803    273.62623    273.62623    59589.871    59589.871   -1670.8922   -1670.8922 
    7000   -15280.548   -15280.548   -15420.994   -15420.994    271.70351    271.70351    59510.977    59510.977    376.39985    376.39985 
Loop time of 127.32 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.367 hours/ns, 7.854 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    | 126.29     | 126.29     | 126.29     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20674    | 0.20674    | 0.20674    |   0.0 |  0.16
Output  | 0.00023086 | 0.00023086 | 0.00023086 |   0.0 |  0.00
Modify  | 0.71909    | 0.71909    | 0.71909    |   0.0 |  0.56
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397804.0 ave      397804 max      397804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397804
Ave neighs/atom = 99.451000
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 = 272.921896266083, Press = -0.255709629163729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15280.548   -15280.548   -15420.994   -15420.994    271.70351    271.70351    59510.977    59510.977    376.39985    376.39985 
    8000   -15275.609   -15275.609    -15421.54    -15421.54    282.31258    282.31258    59549.429    59549.429   -912.22754   -912.22754 
Loop time of 132.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.883 hours/ns, 7.531 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    | 131.72     | 131.72     | 131.72     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20992    | 0.20992    | 0.20992    |   0.0 |  0.16
Output  | 0.00018543 | 0.00018543 | 0.00018543 |   0.0 |  0.00
Modify  | 0.74167    | 0.74167    | 0.74167    |   0.0 |  0.56
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398135.0 ave      398135 max      398135 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398135
Ave neighs/atom = 99.533750
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 = 273.064360729208, Press = -12.6532488688469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15275.609   -15275.609    -15421.54    -15421.54    282.31258    282.31258    59549.429    59549.429   -912.22754   -912.22754 
    9000   -15275.762   -15275.762   -15418.985   -15418.985    277.07511    277.07511    59555.898    59555.898   -812.71634   -812.71634 
Loop time of 131.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.642 hours/ns, 7.581 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    | 130.86     | 130.86     | 130.86     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20816    | 0.20816    | 0.20816    |   0.0 |  0.16
Output  | 0.00022395 | 0.00022395 | 0.00022395 |   0.0 |  0.00
Modify  | 0.73478    | 0.73478    | 0.73478    |   0.0 |  0.56
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397950.0 ave      397950 max      397950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397950
Ave neighs/atom = 99.487500
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 = 273.258469858113, Press = 10.0391449555024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15275.762   -15275.762   -15418.985   -15418.985    277.07511    277.07511    59555.898    59555.898   -812.71634   -812.71634 
   10000   -15280.952   -15280.952    -15420.94    -15420.94    270.81731    270.81731    59514.347    59514.347    316.18115    316.18115 
Loop time of 124.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.504 hours/ns, 8.051 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    | 123.2      | 123.2      | 123.2      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20416    | 0.20416    | 0.20416    |   0.0 |  0.16
Output  | 0.00023098 | 0.00023098 | 0.00023098 |   0.0 |  0.00
Modify  | 0.71157    | 0.71157    | 0.71157    |   0.0 |  0.57
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397977.0 ave      397977 max      397977 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397977
Ave neighs/atom = 99.494250
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 = 273.459664542113, Press = -0.875441521131981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15280.952   -15280.952    -15420.94    -15420.94    270.81731    270.81731    59514.347    59514.347    316.18115    316.18115 
   11000   -15275.091   -15275.091   -15419.209   -15419.209    278.80684    278.80684    59551.039    59551.039   -635.36153   -635.36153 
Loop time of 130.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.130 hours/ns, 7.688 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    | 129.04     | 129.04     | 129.04     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20555    | 0.20555    | 0.20555    |   0.0 |  0.16
Output  | 0.0001873  | 0.0001873  | 0.0001873  |   0.0 |  0.00
Modify  | 0.7208     | 0.7208     | 0.7208     |   0.0 |  0.55
Other   |            | 0.1021     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398138.0 ave      398138 max      398138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398138
Ave neighs/atom = 99.534500
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 = 273.521027671082, Press = -1.797893440546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15275.091   -15275.091   -15419.209   -15419.209    278.80684    278.80684    59551.039    59551.039   -635.36153   -635.36153 
   12000   -15276.013   -15276.013   -15419.182   -15419.182    276.96981    276.96981    59531.039    59531.039    92.093853    92.093853 
Loop time of 127.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.524 hours/ns, 7.819 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    | 126.86     | 126.86     | 126.86     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.16
Output  | 0.00017703 | 0.00017703 | 0.00017703 |   0.0 |  0.00
Modify  | 0.71881    | 0.71881    | 0.71881    |   0.0 |  0.56
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397948.0 ave      397948 max      397948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397948
Ave neighs/atom = 99.487000
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 = 273.334693051872, Press = -4.25161211625043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15276.013   -15276.013   -15419.182   -15419.182    276.96981    276.96981    59531.039    59531.039    92.093853    92.093853 
   13000   -15281.919   -15281.919   -15419.141   -15419.141    265.46484    265.46484    59557.719    59557.719   -967.50507   -967.50507 
Loop time of 128.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.556 hours/ns, 7.812 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    | 126.98     | 126.98     | 126.98     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20544    | 0.20544    | 0.20544    |   0.0 |  0.16
Output  | 0.00018325 | 0.00018325 | 0.00018325 |   0.0 |  0.00
Modify  | 0.71597    | 0.71597    | 0.71597    |   0.0 |  0.56
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398144.0 ave      398144 max      398144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398144
Ave neighs/atom = 99.536000
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 = 273.100191470684, Press = 0.639580361301897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15281.919   -15281.919   -15419.141   -15419.141    265.46484    265.46484    59557.719    59557.719   -967.50507   -967.50507 
   14000   -15276.503   -15276.503   -15419.677   -15419.677     276.9797     276.9797     59539.92     59539.92   -400.23064   -400.23064 
Loop time of 127.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.550 hours/ns, 7.814 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    | 126.95     | 126.95     | 126.95     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20563    | 0.20563    | 0.20563    |   0.0 |  0.16
Output  | 0.00017856 | 0.00017856 | 0.00017856 |   0.0 |  0.00
Modify  | 0.71701    | 0.71701    | 0.71701    |   0.0 |  0.56
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397999.0 ave      397999 max      397999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397999
Ave neighs/atom = 99.499750
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 = 273.038868420023, Press = 1.86942819779394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15276.503   -15276.503   -15419.677   -15419.677     276.9797     276.9797     59539.92     59539.92   -400.23064   -400.23064 
   15000   -15277.685   -15277.685   -15417.739   -15417.739     270.9423     270.9423    59516.879    59516.879    601.42669    601.42669 
Loop time of 123.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.316 hours/ns, 8.095 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    | 122.52     | 122.52     | 122.52     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20284    | 0.20284    | 0.20284    |   0.0 |  0.16
Output  | 0.00018827 | 0.00018827 | 0.00018827 |   0.0 |  0.00
Modify  | 0.70946    | 0.70946    | 0.70946    |   0.0 |  0.57
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398064.0 ave      398064 max      398064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398064
Ave neighs/atom = 99.516000
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 = 273.211724140654, Press = 1.29488225840621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15277.685   -15277.685   -15417.739   -15417.739     270.9423     270.9423    59516.879    59516.879    601.42669    601.42669 
   16000   -15274.972   -15274.972   -15414.842   -15414.842    270.58733    270.58733    59529.448    59529.448    654.51493    654.51493 
Loop time of 119.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.292 hours/ns, 8.344 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    | 118.86     | 118.86     | 118.86     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20019    | 0.20019    | 0.20019    |   0.0 |  0.17
Output  | 0.00017921 | 0.00017921 | 0.00017921 |   0.0 |  0.00
Modify  | 0.69024    | 0.69024    | 0.69024    |   0.0 |  0.58
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398035.0 ave      398035 max      398035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398035
Ave neighs/atom = 99.508750
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 = 273.244160589431, Press = -3.14545688185405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15274.972   -15274.972   -15414.842   -15414.842    270.58733    270.58733    59529.448    59529.448    654.51493    654.51493 
   17000   -15279.669   -15279.669   -15418.389   -15418.389    268.36304    268.36304    59566.404    59566.404   -1147.6393   -1147.6393 
Loop time of 128.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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    | 127.16     | 127.16     | 127.16     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20628    | 0.20628    | 0.20628    |   0.0 |  0.16
Output  | 0.00017547 | 0.00017547 | 0.00017547 |   0.0 |  0.00
Modify  | 0.72127    | 0.72127    | 0.72127    |   0.0 |  0.56
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398110.0 ave      398110 max      398110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398110
Ave neighs/atom = 99.527500
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 = 273.139630870203, Press = 1.3053186656667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15279.669   -15279.669   -15418.389   -15418.389    268.36304    268.36304    59566.404    59566.404   -1147.6393   -1147.6393 
   18000   -15277.036   -15277.036    -15419.43    -15419.43    275.47094    275.47094    59475.495    59475.495    1829.3627    1829.3627 
Loop time of 126.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 35.003 hours/ns, 7.936 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    | 124.98     | 124.98     | 124.98     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20484    | 0.20484    | 0.20484    |   0.0 |  0.16
Output  | 0.00027787 | 0.00027787 | 0.00027787 |   0.0 |  0.00
Modify  | 0.71987    | 0.71987    | 0.71987    |   0.0 |  0.57
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398072.0 ave      398072 max      398072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398072
Ave neighs/atom = 99.518000
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 = 273.077149097566, Press = -1.8133395904038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15277.036   -15277.036    -15419.43    -15419.43    275.47094    275.47094    59475.495    59475.495    1829.3627    1829.3627 
   19000   -15277.827   -15277.827    -15416.31    -15416.31    267.90481    267.90481    59526.191    59526.191    486.37444    486.37444 
Loop time of 133.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.100 hours/ns, 7.487 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    | 132.51     | 132.51     | 132.51     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20984    | 0.20984    | 0.20984    |   0.0 |  0.16
Output  | 0.00018167 | 0.00018167 | 0.00018167 |   0.0 |  0.00
Modify  | 0.73839    | 0.73839    | 0.73839    |   0.0 |  0.55
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398219.0 ave      398219 max      398219 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398219
Ave neighs/atom = 99.554750
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 = 272.97229258108, Press = 0.447773777234944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15277.827   -15277.827    -15416.31    -15416.31    267.90481    267.90481    59526.191    59526.191    486.37444    486.37444 
   20000   -15279.487   -15279.487    -15416.32    -15416.32    264.71332    264.71332    59505.056    59505.056    1137.7741    1137.7741 
Loop time of 136.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.810 hours/ns, 7.347 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    | 135.05     | 135.05     | 135.05     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21178    | 0.21178    | 0.21178    |   0.0 |  0.16
Output  | 0.00018699 | 0.00018699 | 0.00018699 |   0.0 |  0.00
Modify  | 0.7462     | 0.7462     | 0.7462     |   0.0 |  0.55
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397975.0 ave      397975 max      397975 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397975
Ave neighs/atom = 99.493750
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 = 272.991083769626, Press = 0.524060516962804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15279.487   -15279.487    -15416.32    -15416.32    264.71332    264.71332    59505.056    59505.056    1137.7741    1137.7741 
   21000   -15275.551   -15275.551   -15416.644   -15416.644    272.95367    272.95367    59520.711    59520.711    647.55926    647.55926 
Loop time of 132.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.884 hours/ns, 7.531 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    | 131.76     | 131.76     | 131.76     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20401    | 0.20401    | 0.20401    |   0.0 |  0.15
Output  | 0.00017806 | 0.00017806 | 0.00017806 |   0.0 |  0.00
Modify  | 0.71054    | 0.71054    | 0.71054    |   0.0 |  0.54
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397934.0 ave      397934 max      397934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397934
Ave neighs/atom = 99.483500
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 = 273.030546937435, Press = -2.33974136806564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15275.551   -15275.551   -15416.644   -15416.644    272.95367    272.95367    59520.711    59520.711    647.55926    647.55926 
   22000   -15276.227   -15276.227   -15416.823   -15416.823    271.99192    271.99192    59564.867    59564.867   -828.95107   -828.95107 
Loop time of 131.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.504 hours/ns, 7.610 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    | 130.37     | 130.37     | 130.37     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20895    | 0.20895    | 0.20895    |   0.0 |  0.16
Output  | 0.00022779 | 0.00022779 | 0.00022779 |   0.0 |  0.00
Modify  | 0.72849    | 0.72849    | 0.72849    |   0.0 |  0.55
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397979.0 ave      397979 max      397979 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397979
Ave neighs/atom = 99.494750
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 = 273.107862194787, Press = 0.790046550929653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15276.227   -15276.227   -15416.823   -15416.823    271.99192    271.99192    59564.867    59564.867   -828.95107   -828.95107 
   23000   -15276.565   -15276.565   -15418.706   -15418.706    274.97988    274.97988    59472.628    59472.628    2031.1948    2031.1948 
Loop time of 129.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.078 hours/ns, 7.699 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    | 128.82     | 128.82     | 128.82     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21051    | 0.21051    | 0.21051    |   0.0 |  0.16
Output  | 0.00017821 | 0.00017821 | 0.00017821 |   0.0 |  0.00
Modify  | 0.74201    | 0.74201    | 0.74201    |   0.0 |  0.57
Other   |            | 0.1046     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397907.0 ave      397907 max      397907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397907
Ave neighs/atom = 99.476750
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 = 273.082171091492, Press = 1.33752630712179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15276.565   -15276.565   -15418.706   -15418.706    274.97988    274.97988    59472.628    59472.628    2031.1948    2031.1948 
   24000   -15278.963   -15278.963   -15419.464   -15419.464    271.80919    271.80919    59538.713    59538.713   -294.61034   -294.61034 
Loop time of 125.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.774 hours/ns, 7.988 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    | 124.16     | 124.16     | 124.16     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20522    | 0.20522    | 0.20522    |   0.0 |  0.16
Output  | 0.00045841 | 0.00045841 | 0.00045841 |   0.0 |  0.00
Modify  | 0.71394    | 0.71394    | 0.71394    |   0.0 |  0.57
Other   |            | 0.103      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398143.0 ave      398143 max      398143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398143
Ave neighs/atom = 99.535750
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 = 273.033760961234, Press = 2.03710349185472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15278.963   -15278.963   -15419.464   -15419.464    271.80919    271.80919    59538.713    59538.713   -294.61034   -294.61034 
   25000   -15277.367   -15277.367   -15420.812   -15420.812    277.50343    277.50343    59468.969    59468.969    1937.3961    1937.3961 
Loop time of 120.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.585 hours/ns, 8.271 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    | 119.9      | 119.9      | 119.9      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2028     | 0.2028     | 0.2028     |   0.0 |  0.17
Output  | 0.00018048 | 0.00018048 | 0.00018048 |   0.0 |  0.00
Modify  | 0.70067    | 0.70067    | 0.70067    |   0.0 |  0.58
Other   |            | 0.1026     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398105.0 ave      398105 max      398105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398105
Ave neighs/atom = 99.526250
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
59530.7064881556

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0