# 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 3.79999965429306*${_u_distance}
variable latticeconst_converted equal 3.79999965429306*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.79999965429306
Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997
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 (37.999997 37.999997 37.999997)
  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 (37.999997 37.999997 37.999997)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 102.9055*${_u_mass}
variable mass_converted equal 102.9055*1

kim_interactions Rh

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

kim interactions Rh
#=== 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-XXXXXXrzkLwb/AuRh.adp.txt Rh
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 102.9055

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 54871.9850239767    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 54871.9850239767*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 54871.9850239767 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_066295357485_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 = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, 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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22858.806   -22858.806       -23000       -23000       273.15       273.15    54871.985    54871.985      2748.46      2748.46 
    1000   -22706.186   -22706.186   -22854.288   -22854.288    286.51366    286.51366    55365.578    55365.578   -2194.0504   -2194.0504 
Loop time of 105.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.430 hours/ns, 9.439 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.2      | 105.2      | 105.2      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11278    | 0.11278    | 0.11278    |   0.0 |  0.11
Output  | 0.0003789  | 0.0003789  | 0.0003789  |   0.0 |  0.00
Modify  | 0.54749    | 0.54749    | 0.54749    |   0.0 |  0.52
Other   |            | 0.0898     |            |       |  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:        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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22706.186   -22706.186   -22854.288   -22854.288    286.51366    286.51366    55365.578    55365.578   -2194.0504   -2194.0504 
    2000   -22716.873   -22716.873   -22856.106   -22856.106    269.35595    269.35595    55276.892    55276.892    1438.1657    1438.1657 
Loop time of 106.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.574 hours/ns, 9.393 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.77     | 105.77     | 105.77     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093771   | 0.093771   | 0.093771   |   0.0 |  0.09
Output  | 0.00015714 | 0.00015714 | 0.00015714 |   0.0 |  0.00
Modify  | 0.44982    | 0.44982    | 0.44982    |   0.0 |  0.42
Other   |            | 0.1484     |            |       |  0.14

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:        475774.0 ave      475774 max      475774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475774
Ave neighs/atom = 118.94350
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22716.873   -22716.873   -22856.106   -22856.106    269.35595    269.35595    55276.892    55276.892    1438.1657    1438.1657 
    3000   -22714.406   -22714.406   -22860.735   -22860.735    283.08495    283.08495    55287.624    55287.624    538.87163    538.87163 
Loop time of 80.5429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.373 hours/ns, 12.416 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.046     | 80.046     | 80.046     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083923   | 0.083923   | 0.083923   |   0.0 |  0.10
Output  | 0.00032071 | 0.00032071 | 0.00032071 |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.44
Other   |            | 0.05623    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477030.0 ave      477030 max      477030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477030
Ave neighs/atom = 119.25750
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22714.406   -22714.406   -22860.735   -22860.735    283.08495    283.08495    55287.624    55287.624    538.87163    538.87163 
    4000   -22713.261   -22713.261   -22862.661   -22862.661    289.02361    289.02361     55314.13     55314.13   -974.38438   -974.38438 
Loop time of 80.8792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.466 hours/ns, 12.364 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.383     | 80.383     | 80.383     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084422   | 0.084422   | 0.084422   |   0.0 |  0.10
Output  | 0.00019595 | 0.00019595 | 0.00019595 |   0.0 |  0.00
Modify  | 0.35292    | 0.35292    | 0.35292    |   0.0 |  0.44
Other   |            | 0.05841    |            |       |  0.07

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:        476996.0 ave      476996 max      476996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476996
Ave neighs/atom = 119.24900
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22713.261   -22713.261   -22862.661   -22862.661    289.02361    289.02361     55314.13     55314.13   -974.38438   -974.38438 
    5000   -22716.781   -22716.781   -22857.752   -22857.752    272.71826    272.71826    55321.995    55321.995   -877.10699   -877.10699 
Loop time of 83.9048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.307 hours/ns, 11.918 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.383     | 83.383     | 83.383     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086211   | 0.086211   | 0.086211   |   0.0 |  0.10
Output  | 0.00011097 | 0.00011097 | 0.00011097 |   0.0 |  0.00
Modify  | 0.36953    | 0.36953    | 0.36953    |   0.0 |  0.44
Other   |            | 0.06597    |            |       |  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:        476457.0 ave      476457 max      476457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476457
Ave neighs/atom = 119.11425
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 = 272.184452701642, Press = -15.6128154629704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22716.781   -22716.781   -22857.752   -22857.752    272.71826    272.71826    55321.995    55321.995   -877.10699   -877.10699 
    6000   -22711.628   -22711.628   -22858.137   -22858.137    283.43199    283.43199    55285.083    55285.083    1093.0497    1093.0497 
Loop time of 80.0402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.233 hours/ns, 12.494 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.566     | 79.566     | 79.566     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072254   | 0.072254   | 0.072254   |   0.0 |  0.09
Output  | 0.00020565 | 0.00020565 | 0.00020565 |   0.0 |  0.00
Modify  | 0.3471     | 0.3471     | 0.3471     |   0.0 |  0.43
Other   |            | 0.05475    |            |       |  0.07

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:        476448.0 ave      476448 max      476448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476448
Ave neighs/atom = 119.11200
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 = 272.637672791144, Press = 18.3659611096907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22711.628   -22711.628   -22858.137   -22858.137    283.43199    283.43199    55285.083    55285.083    1093.0497    1093.0497 
    7000   -22717.975   -22717.975   -22857.507   -22857.507    269.93498    269.93498     55338.93     55338.93   -1732.0539   -1732.0539 
Loop time of 77.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.408 hours/ns, 12.976 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.594     | 76.594     | 76.594     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078012   | 0.078012   | 0.078012   |   0.0 |  0.10
Output  | 0.00010309 | 0.00010309 | 0.00010309 |   0.0 |  0.00
Modify  | 0.34468    | 0.34468    | 0.34468    |   0.0 |  0.45
Other   |            | 0.05156    |            |       |  0.07

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:        477078.0 ave      477078 max      477078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477078
Ave neighs/atom = 119.26950
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 = 272.972057717258, Press = -4.7555641952014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22717.975   -22717.975   -22857.507   -22857.507    269.93498    269.93498     55338.93     55338.93   -1732.0539   -1732.0539 
    8000   -22705.809   -22705.809   -22852.693   -22852.693    284.15672    284.15672    55288.689    55288.689    1356.4579    1356.4579 
Loop time of 70.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.637     | 69.637     | 69.637     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06537    | 0.06537    | 0.06537    |   0.0 |  0.09
Output  | 0.00010826 | 0.00010826 | 0.00010826 |   0.0 |  0.00
Modify  | 0.29321    | 0.29321    | 0.29321    |   0.0 |  0.42
Other   |            | 0.04511    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476149.0 ave      476149 max      476149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476149
Ave neighs/atom = 119.03725
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 = 273.288058869391, Press = 3.14629616878047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22705.809   -22705.809   -22852.693   -22852.693    284.15672    284.15672    55288.689    55288.689    1356.4579    1356.4579 
    9000   -22715.515   -22715.515   -22857.287   -22857.287    274.26611    274.26611    55300.486    55300.486     36.18385     36.18385 
Loop time of 67.6101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.781 hours/ns, 14.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.214     | 67.214     | 67.214     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064449   | 0.064449   | 0.064449   |   0.0 |  0.10
Output  | 0.00010633 | 0.00010633 | 0.00010633 |   0.0 |  0.00
Modify  | 0.2878     | 0.2878     | 0.2878     |   0.0 |  0.43
Other   |            | 0.04389    |            |       |  0.06

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:        476815.0 ave      476815 max      476815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476815
Ave neighs/atom = 119.20375
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 = 273.579204539833, Press = 7.08344299859246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22715.515   -22715.515   -22857.287   -22857.287    274.26611    274.26611    55300.486    55300.486     36.18385     36.18385 
   10000   -22714.966   -22714.966   -22854.679   -22854.679    270.28531    270.28531    55305.156    55305.156    278.56581    278.56581 
Loop time of 67.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.274 ns/day, 18.842 hours/ns, 14.743 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.434     | 67.434     | 67.434     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064525   | 0.064525   | 0.064525   |   0.0 |  0.10
Output  | 0.00010251 | 0.00010251 | 0.00010251 |   0.0 |  0.00
Modify  | 0.28785    | 0.28785    | 0.28785    |   0.0 |  0.42
Other   |            | 0.044      |            |       |  0.06

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:        476736.0 ave      476736 max      476736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476736
Ave neighs/atom = 119.18400
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 = 273.409744168489, Press = -2.13367686471223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22714.966   -22714.966   -22854.679   -22854.679    270.28531    270.28531    55305.156    55305.156    278.56581    278.56581 
   11000   -22717.777   -22717.777   -22858.029   -22858.029    271.32786    271.32786    55240.249    55240.249    2894.7298    2894.7298 
Loop time of 67.6095 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.780 hours/ns, 14.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.214     | 67.214     | 67.214     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064278   | 0.064278   | 0.064278   |   0.0 |  0.10
Output  | 0.00010487 | 0.00010487 | 0.00010487 |   0.0 |  0.00
Modify  | 0.28753    | 0.28753    | 0.28753    |   0.0 |  0.43
Other   |            | 0.04373    |            |       |  0.06

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:        476586.0 ave      476586 max      476586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476586
Ave neighs/atom = 119.14650
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 = 273.260822824375, Press = 7.50998798984755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22717.777   -22717.777   -22858.029   -22858.029    271.32786    271.32786    55240.249    55240.249    2894.7298    2894.7298 
   12000   -22713.674   -22713.674   -22854.171   -22854.171    271.80032    271.80032    55347.575    55347.575    -1687.338    -1687.338 
Loop time of 66.0074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.335 hours/ns, 15.150 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.612     | 65.612     | 65.612     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064566   | 0.064566   | 0.064566   |   0.0 |  0.10
Output  | 0.00010879 | 0.00010879 | 0.00010879 |   0.0 |  0.00
Modify  | 0.28702    | 0.28702    | 0.28702    |   0.0 |  0.43
Other   |            | 0.04382    |            |       |  0.07

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:        477662.0 ave      477662 max      477662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477662
Ave neighs/atom = 119.41550
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 = 273.177769281955, Press = 2.80036101236084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22713.674   -22713.674   -22854.171   -22854.171    271.80032    271.80032    55347.575    55347.575    -1687.338    -1687.338 
   13000   -22716.662   -22716.662   -22856.349   -22856.349    270.23354    270.23354    55282.057    55282.057    1172.3988    1172.3988 
Loop time of 65.6868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.246 hours/ns, 15.224 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.292     | 65.292     | 65.292     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064321   | 0.064321   | 0.064321   |   0.0 |  0.10
Output  | 9.917e-05  | 9.917e-05  | 9.917e-05  |   0.0 |  0.00
Modify  | 0.2865     | 0.2865     | 0.2865     |   0.0 |  0.44
Other   |            | 0.04368    |            |       |  0.07

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:        475969.0 ave      475969 max      475969 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475969
Ave neighs/atom = 118.99225
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 = 273.306780418503, Press = 0.590528313473062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22716.662   -22716.662   -22856.349   -22856.349    270.23354    270.23354    55282.057    55282.057    1172.3988    1172.3988 
   14000   -22709.883   -22709.883   -22851.331   -22851.331    273.64224    273.64224    55296.068    55296.068    1119.0587    1119.0587 
Loop time of 65.6808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.245 hours/ns, 15.225 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.286     | 65.286     | 65.286     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064508   | 0.064508   | 0.064508   |   0.0 |  0.10
Output  | 0.00010275 | 0.00010275 | 0.00010275 |   0.0 |  0.00
Modify  | 0.2872     | 0.2872     | 0.2872     |   0.0 |  0.44
Other   |            | 0.04343    |            |       |  0.07

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:        476982.0 ave      476982 max      476982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476982
Ave neighs/atom = 119.24550
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 = 273.401624502484, Press = 1.89383334452846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22709.883   -22709.883   -22851.331   -22851.331    273.64224    273.64224    55296.068    55296.068    1119.0587    1119.0587 
   15000   -22714.659   -22714.659   -22854.721   -22854.721    270.95881    270.95881    55336.924    55336.924   -1169.9147   -1169.9147 
Loop time of 65.3783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.161 hours/ns, 15.296 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.984     | 64.984     | 64.984     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064283   | 0.064283   | 0.064283   |   0.0 |  0.10
Output  | 0.00010796 | 0.00010796 | 0.00010796 |   0.0 |  0.00
Modify  | 0.28679    | 0.28679    | 0.28679    |   0.0 |  0.44
Other   |            | 0.04308    |            |       |  0.07

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:        476633.0 ave      476633 max      476633 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476633
Ave neighs/atom = 119.15825
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 = 273.496846056049, Press = 3.8412442453347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22714.659   -22714.659   -22854.721   -22854.721    270.95881    270.95881    55336.924    55336.924   -1169.9147   -1169.9147 
   16000   -22717.286   -22717.286   -22857.778   -22857.778    271.79138    271.79138    55333.931    55333.931   -1423.1692   -1423.1692 
Loop time of 64.8736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.020 hours/ns, 15.415 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.479     | 64.479     | 64.479     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064661   | 0.064661   | 0.064661   |   0.0 |  0.10
Output  | 0.0001028  | 0.0001028  | 0.0001028  |   0.0 |  0.00
Modify  | 0.28628    | 0.28628    | 0.28628    |   0.0 |  0.44
Other   |            | 0.04331    |            |       |  0.07

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:        476125.0 ave      476125 max      476125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476125
Ave neighs/atom = 119.03125
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 = 273.462319621635, Press = -4.32128762976877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22717.286   -22717.286   -22857.778   -22857.778    271.79138    271.79138    55333.931    55333.931   -1423.1692   -1423.1692 
   17000   -22713.361   -22713.361   -22854.658   -22854.658    273.34936    273.34936    55259.424    55259.424    2505.0944    2505.0944 
Loop time of 65.9135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.309 hours/ns, 15.171 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.52      | 65.52      | 65.52      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064302   | 0.064302   | 0.064302   |   0.0 |  0.10
Output  | 0.00010156 | 0.00010156 | 0.00010156 |   0.0 |  0.00
Modify  | 0.28638    | 0.28638    | 0.28638    |   0.0 |  0.43
Other   |            | 0.0432     |            |       |  0.07

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:        476209.0 ave      476209 max      476209 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476209
Ave neighs/atom = 119.05225
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 = 273.423709384744, Press = 4.26555556664748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22713.361   -22713.361   -22854.658   -22854.658    273.34936    273.34936    55259.424    55259.424    2505.0944    2505.0944 
   18000   -22715.809   -22715.809   -22856.665   -22856.665    272.49507    272.49507    55354.496    55354.496   -2294.1036   -2294.1036 
Loop time of 65.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.221 hours/ns, 15.245 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.201     | 65.201     | 65.201     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064477   | 0.064477   | 0.064477   |   0.0 |  0.10
Output  | 0.00010118 | 0.00010118 | 0.00010118 |   0.0 |  0.00
Modify  | 0.28659    | 0.28659    | 0.28659    |   0.0 |  0.44
Other   |            | 0.04322    |            |       |  0.07

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:        477243.0 ave      477243 max      477243 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477243
Ave neighs/atom = 119.31075
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 = 273.368932886875, Press = -0.719250242481766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22715.809   -22715.809   -22856.665   -22856.665    272.49507    272.49507    55354.496    55354.496   -2294.1036   -2294.1036 
   19000    -22716.77    -22716.77   -22856.796   -22856.796    270.88998    270.88998     55271.61     55271.61     1663.998     1663.998 
Loop time of 66.7266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.333     | 66.333     | 66.333     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064025   | 0.064025   | 0.064025   |   0.0 |  0.10
Output  | 0.00010243 | 0.00010243 | 0.00010243 |   0.0 |  0.00
Modify  | 0.28629    | 0.28629    | 0.28629    |   0.0 |  0.43
Other   |            | 0.04295    |            |       |  0.06

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:        475937.0 ave      475937 max      475937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475937
Ave neighs/atom = 118.98425
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 = 273.34676938573, Press = 1.38590585078317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -22716.77    -22716.77   -22856.796   -22856.796    270.88998    270.88998     55271.61     55271.61     1663.998     1663.998 
   20000   -22714.287   -22714.287   -22855.934   -22855.934    274.02648    274.02648    55315.321    55315.321   -241.40517   -241.40517 
Loop time of 65.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.259 hours/ns, 15.213 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.339     | 65.339     | 65.339     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064333   | 0.064333   | 0.064333   |   0.0 |  0.10
Output  | 0.00010354 | 0.00010354 | 0.00010354 |   0.0 |  0.00
Modify  | 0.28676    | 0.28676    | 0.28676    |   0.0 |  0.44
Other   |            | 0.04322    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477151.0 ave      477151 max      477151 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477151
Ave neighs/atom = 119.28775
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 = 273.23682512267, Press = 0.774631759747756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22714.287   -22714.287   -22855.934   -22855.934    274.02648    274.02648    55315.321    55315.321   -241.40517   -241.40517 
   21000   -22717.461   -22717.461    -22856.78    -22856.78    269.52238    269.52238    55306.344    55306.344   -12.067191   -12.067191 
Loop time of 66.4052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.012     | 66.012     | 66.012     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064089   | 0.064089   | 0.064089   |   0.0 |  0.10
Output  | 9.6212e-05 | 9.6212e-05 | 9.6212e-05 |   0.0 |  0.00
Modify  | 0.28578    | 0.28578    | 0.28578    |   0.0 |  0.43
Other   |            | 0.04328    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476473.0 ave      476473 max      476473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476473
Ave neighs/atom = 119.11825
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 = 273.232657252519, Press = 1.65863898102218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22717.461   -22717.461    -22856.78    -22856.78    269.52238    269.52238    55306.344    55306.344   -12.067191   -12.067191 
   22000   -22714.843   -22714.843   -22855.877   -22855.877    272.83984    272.83984    55302.359    55302.359    318.46022    318.46022 
Loop time of 65.5602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.167     | 65.167     | 65.167     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063653   | 0.063653   | 0.063653   |   0.0 |  0.10
Output  | 9.5166e-05 | 9.5166e-05 | 9.5166e-05 |   0.0 |  0.00
Modify  | 0.28556    | 0.28556    | 0.28556    |   0.0 |  0.44
Other   |            | 0.04385    |            |       |  0.07

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:        476624.0 ave      476624 max      476624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476624
Ave neighs/atom = 119.15600
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 = 273.218873022145, Press = -1.68054953912334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22714.843   -22714.843   -22855.877   -22855.877    272.83984    272.83984    55302.359    55302.359    318.46022    318.46022 
   23000   -22719.968   -22719.968   -22858.513   -22858.513    268.02459    268.02459    55262.623    55262.623    1887.2053    1887.2053 
Loop time of 65.9163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.310 hours/ns, 15.171 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.524     | 65.524     | 65.524     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063533   | 0.063533   | 0.063533   |   0.0 |  0.10
Output  | 9.6852e-05 | 9.6852e-05 | 9.6852e-05 |   0.0 |  0.00
Modify  | 0.28486    | 0.28486    | 0.28486    |   0.0 |  0.43
Other   |            | 0.04364    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476801.0 ave      476801 max      476801 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476801
Ave neighs/atom = 119.20025
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 = 273.100893571418, Press = 3.35429798058663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22719.968   -22719.968   -22858.513   -22858.513    268.02459    268.02459    55262.623    55262.623    1887.2053    1887.2053 
   24000   -22715.418   -22715.418   -22854.253   -22854.253    268.58611    268.58611    55345.885    55345.885   -1479.2616   -1479.2616 
Loop time of 66.0746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.354 hours/ns, 15.134 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.682     | 65.682     | 65.682     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063769   | 0.063769   | 0.063769   |   0.0 |  0.10
Output  | 0.00011306 | 0.00011306 | 0.00011306 |   0.0 |  0.00
Modify  | 0.28521    | 0.28521    | 0.28521    |   0.0 |  0.43
Other   |            | 0.04346    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477297.0 ave      477297 max      477297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477297
Ave neighs/atom = 119.32425
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 = 273.07836685418, Press = -0.427430453558026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22715.418   -22715.418   -22854.253   -22854.253    268.58611    268.58611    55345.885    55345.885   -1479.2616   -1479.2616 
   25000   -22711.656   -22711.656   -22854.578   -22854.578    276.49275    276.49275    55282.531    55282.531    1556.5694    1556.5694 
Loop time of 66.0546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.349 hours/ns, 15.139 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.663     | 65.663     | 65.663     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063679   | 0.063679   | 0.063679   |   0.0 |  0.10
Output  | 9.769e-05  | 9.769e-05  | 9.769e-05  |   0.0 |  0.00
Modify  | 0.28501    | 0.28501    | 0.28501    |   0.0 |  0.43
Other   |            | 0.04334    |            |       |  0.07

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:        475986.0 ave      475986 max      475986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475986
Ave neighs/atom = 118.99650
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 = 273.070560555382, Press = 0.241637999428463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22711.656   -22711.656   -22854.578   -22854.578    276.49275    276.49275    55282.531    55282.531    1556.5694    1556.5694 
   26000   -22712.536   -22712.536   -22854.287   -22854.287    274.22756    274.22756    55307.407    55307.407    408.02068    408.02068 
Loop time of 66.2161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.393 hours/ns, 15.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.823     | 65.823     | 65.823     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063798   | 0.063798   | 0.063798   |   0.0 |  0.10
Output  | 9.463e-05  | 9.463e-05  | 9.463e-05  |   0.0 |  0.00
Modify  | 0.28525    | 0.28525    | 0.28525    |   0.0 |  0.43
Other   |            | 0.04357    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476928.0 ave      476928 max      476928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476928
Ave neighs/atom = 119.23200
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 = 273.085170350223, Press = 1.33276449738573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22712.536   -22712.536   -22854.287   -22854.287    274.22756    274.22756    55307.407    55307.407    408.02068    408.02068 
   27000   -22713.383   -22713.383   -22855.144   -22855.144    274.24757    274.24757    55290.375    55290.375    1032.9612    1032.9612 
Loop time of 65.0035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.611     | 64.611     | 64.611     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063664   | 0.063664   | 0.063664   |   0.0 |  0.10
Output  | 9.4612e-05 | 9.4612e-05 | 9.4612e-05 |   0.0 |  0.00
Modify  | 0.28492    | 0.28492    | 0.28492    |   0.0 |  0.44
Other   |            | 0.04333    |            |       |  0.07

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:        476598.0 ave      476598 max      476598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476598
Ave neighs/atom = 119.14950
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 = 273.166867344924, Press = 0.978733957975864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22713.383   -22713.383   -22855.144   -22855.144    274.24757    274.24757    55290.375    55290.375    1032.9612    1032.9612 
   28000   -22716.292   -22716.292   -22856.145   -22856.145    270.55353    270.55353    55330.162    55330.162   -1045.5848   -1045.5848 
Loop time of 67.3675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.713 hours/ns, 14.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.975     | 66.975     | 66.975     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064187   | 0.064187   | 0.064187   |   0.0 |  0.10
Output  | 9.4477e-05 | 9.4477e-05 | 9.4477e-05 |   0.0 |  0.00
Modify  | 0.28532    | 0.28532    | 0.28532    |   0.0 |  0.42
Other   |            | 0.04293    |            |       |  0.06

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:        476838.0 ave      476838 max      476838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476838
Ave neighs/atom = 119.20950
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 = 273.21350865509, Press = -0.438595371455652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22716.292   -22716.292   -22856.145   -22856.145    270.55353    270.55353    55330.162    55330.162   -1045.5848   -1045.5848 
   29000    -22706.48    -22706.48   -22854.582   -22854.582    286.51225    286.51225    55327.454    55327.454   -515.53926   -515.53926 
Loop time of 65.5599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.173     | 65.173     | 65.173     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063144   | 0.063144   | 0.063144   |   0.0 |  0.10
Output  | 9.4227e-05 | 9.4227e-05 | 9.4227e-05 |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  0.43
Other   |            | 0.04125    |            |       |  0.06

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:        476345.0 ave      476345 max      476345 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476345
Ave neighs/atom = 119.08625
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 = 273.268223129468, Press = 0.772471438173333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -22706.48    -22706.48   -22854.582   -22854.582    286.51225    286.51225    55327.454    55327.454   -515.53926   -515.53926 
   30000   -22716.687   -22716.687   -22855.725   -22855.725    268.97865    268.97865    55277.563    55277.563    1520.9556    1520.9556 
Loop time of 65.1617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.100 hours/ns, 15.346 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.781     | 64.781     | 64.781     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063088   | 0.063088   | 0.063088   |   0.0 |  0.10
Output  | 9.9283e-05 | 9.9283e-05 | 9.9283e-05 |   0.0 |  0.00
Modify  | 0.27942    | 0.27942    | 0.27942    |   0.0 |  0.43
Other   |            | 0.03809    |            |       |  0.06

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:        476203.0 ave      476203 max      476203 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476203
Ave neighs/atom = 119.05075
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
55308.2225945824

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0