# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.519999995827675*${_u_distance}
variable latticeconst_converted equal 3.519999995827675*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999999582767
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_168413969663_000-files/b'library.meam' Ni ./SM_168413969663_000-files/b'Ni.meam' Ni
Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2078449095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2078449095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2078449095 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.208    43614.208      3964.23      3964.23 
    1000   -17467.709   -17467.709   -17629.921   -17629.921    313.80951    313.80951    43961.047    43961.047    1436.9738    1436.9738 
Loop time of 64.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.832 hours/ns, 15.578 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.804     | 63.804     | 63.804     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089813   | 0.089813   | 0.089813   |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27976    | 0.27976    | 0.27976    |   0.0 |  0.44
Other   |            | 0.02012    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17467.709   -17467.709   -17629.921   -17629.921    313.80951    313.80951    43961.047    43961.047    1436.9738    1436.9738 
    2000   -17470.471   -17470.471   -17630.489   -17630.489    309.56513    309.56513    44004.885    44004.885     -623.225     -623.225 
Loop time of 69.9865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.235 ns/day, 19.441 hours/ns, 14.288 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.647     | 69.647     | 69.647     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060166   | 0.060166   | 0.060166   |   0.0 |  0.09
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.25845    | 0.25845    | 0.25845    |   0.0 |  0.37
Other   |            | 0.02058    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157486 ave 157486 max 157486 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314972 ave 314972 max 314972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314972
Ave neighs/atom = 78.743
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17470.471   -17470.471   -17630.489   -17630.489    309.56513    309.56513    44004.885    44004.885     -623.225     -623.225 
    3000   -17477.346   -17477.346   -17640.329   -17640.329    315.30329    315.30329    44014.537    44014.537   -1130.5507   -1130.5507 
Loop time of 70.5092 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.225 ns/day, 19.586 hours/ns, 14.183 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.2       | 70.2       | 70.2       |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070071   | 0.070071   | 0.070071   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19906    | 0.19906    | 0.19906    |   0.0 |  0.28
Other   |            | 0.04006    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157452 ave 157452 max 157452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314904 ave 314904 max 314904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314904
Ave neighs/atom = 78.726
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17477.346   -17477.346   -17640.329   -17640.329    315.30329    315.30329    44014.537    44014.537   -1130.5507   -1130.5507 
    4000   -17468.987   -17468.987   -17634.025   -17634.025    319.27647    319.27647    44012.452    44012.452   -967.17642   -967.17642 
Loop time of 68.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.08      | 68.08      | 68.08      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10046    | 0.10046    | 0.10046    |   0.0 |  0.15
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.32914    | 0.32914    | 0.32914    |   0.0 |  0.48
Other   |            | 0.02028    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157298 ave 157298 max 157298 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314596 ave 314596 max 314596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314596
Ave neighs/atom = 78.649
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17468.987   -17468.987   -17634.025   -17634.025    319.27647    319.27647    44012.452    44012.452   -967.17642   -967.17642 
    5000   -17474.562   -17474.562   -17637.887   -17637.887    315.96316    315.96316    43952.995    43952.995    1169.1473    1169.1473 
Loop time of 72.6098 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.276     | 72.276     | 72.276     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08135    | 0.08135    | 0.08135    |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23178    | 0.23178    | 0.23178    |   0.0 |  0.32
Other   |            | 0.02036    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157449 ave 157449 max 157449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314898 ave 314898 max 314898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314898
Ave neighs/atom = 78.7245
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 = 309.846592667232, Press = 760.422790022433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17474.562   -17474.562   -17637.887   -17637.887    315.96316    315.96316    43952.995    43952.995    1169.1473    1169.1473 
    6000   -17474.861   -17474.861   -17635.439   -17635.439    310.64951    310.64951    43954.363    43954.363    1400.9984    1400.9984 
Loop time of 70.1358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.721     | 69.721     | 69.721     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080306   | 0.080306   | 0.080306   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31437    | 0.31437    | 0.31437    |   0.0 |  0.45
Other   |            | 0.02027    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157556 ave 157556 max 157556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315112 ave 315112 max 315112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315112
Ave neighs/atom = 78.778
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 = 313.33828477581, Press = 24.7613114242199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17474.861   -17474.861   -17635.439   -17635.439    310.64951    310.64951    43954.363    43954.363    1400.9984    1400.9984 
    7000   -17469.375   -17469.375   -17634.158   -17634.158     318.7842     318.7842    43977.787    43977.787    530.86943    530.86943 
Loop time of 69.7439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.373 hours/ns, 14.338 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.44      | 69.44      | 69.44      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040034   | 0.040034   | 0.040034   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24314    | 0.24314    | 0.24314    |   0.0 |  0.35
Other   |            | 0.02017    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157543 ave 157543 max 157543 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315086 ave 315086 max 315086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315086
Ave neighs/atom = 78.7715
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 = 313.158844108677, Press = -3.15519445355639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17469.375   -17469.375   -17634.158   -17634.158     318.7842     318.7842    43977.787    43977.787    530.86943    530.86943 
    8000   -17473.343   -17473.343   -17636.396   -17636.396    315.43745    315.43745    44032.896    44032.896   -1736.0504   -1736.0504 
Loop time of 62.9894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.497 hours/ns, 15.876 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.615     | 62.615     | 62.615     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060472   | 0.060472   | 0.060472   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27311    | 0.27311    | 0.27311    |   0.0 |  0.43
Other   |            | 0.04049    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157489 ave 157489 max 157489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314978 ave 314978 max 314978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314978
Ave neighs/atom = 78.7445
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 = 313.010528551465, Press = -6.82586231475373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.343   -17473.343   -17636.396   -17636.396    315.43745    315.43745    44032.896    44032.896   -1736.0504   -1736.0504 
    9000   -17472.191   -17472.191   -17630.483   -17630.483    306.22659    306.22659    44066.533    44066.533   -2702.5972   -2702.5972 
Loop time of 72.1619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.678     | 71.678     | 71.678     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060338   | 0.060338   | 0.060338   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36319    | 0.36319    | 0.36319    |   0.0 |  0.50
Other   |            | 0.0602     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157339 ave 157339 max 157339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314678 ave 314678 max 314678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314678
Ave neighs/atom = 78.6695
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 = 313.248898436321, Press = 12.6629895595982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17472.191   -17472.191   -17630.483   -17630.483    306.22659    306.22659    44066.533    44066.533   -2702.5972   -2702.5972 
   10000   -17472.283   -17472.283   -17633.614   -17633.614    312.10597    312.10597    43988.103    43988.103    15.285371    15.285371 
Loop time of 63.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.302     | 63.302     | 63.302     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059943   | 0.059943   | 0.059943   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28383    | 0.28383    | 0.28383    |   0.0 |  0.45
Other   |            | 0.0199     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157354 ave 157354 max 157354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314708 ave 314708 max 314708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314708
Ave neighs/atom = 78.677
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 = 313.223292257738, Press = 15.6011942349316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17472.283   -17472.283   -17633.614   -17633.614    312.10597    312.10597    43988.103    43988.103    15.285371    15.285371 
   11000   -17468.788   -17468.788     -17633.9     -17633.9    319.42012    319.42012    43978.184    43978.184    571.39555    571.39555 
Loop time of 63.7272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.302     | 63.302     | 63.302     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080554   | 0.080554   | 0.080554   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32439    | 0.32439    | 0.32439    |   0.0 |  0.51
Other   |            | 0.02014    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157448 ave 157448 max 157448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314896 ave 314896 max 314896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314896
Ave neighs/atom = 78.724
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 = 313.115314171533, Press = 7.57973456849818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17468.788   -17468.788     -17633.9     -17633.9    319.42012    319.42012    43978.184    43978.184    571.39555    571.39555 
   12000   -17475.273   -17475.273   -17635.008   -17635.008     309.0178     309.0178    43966.503    43966.503    806.93508    806.93508 
Loop time of 61.8684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.186 hours/ns, 16.163 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.494     | 61.494     | 61.494     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093192   | 0.093192   | 0.093192   |   0.0 |  0.15
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22116    | 0.22116    | 0.22116    |   0.0 |  0.36
Other   |            | 0.06016    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157518 ave 157518 max 157518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315036 ave 315036 max 315036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315036
Ave neighs/atom = 78.759
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 = 313.309526444488, Press = 4.85995590105506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17475.273   -17475.273   -17635.008   -17635.008     309.0178     309.0178    43966.503    43966.503    806.93508    806.93508 
   13000    -17468.97    -17468.97   -17634.198   -17634.198    319.64619    319.64619    43971.823    43971.823    647.29465    647.29465 
Loop time of 60.9625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.934 hours/ns, 16.404 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.556     | 60.556     | 60.556     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090611   | 0.090611   | 0.090611   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29493    | 0.29493    | 0.29493    |   0.0 |  0.48
Other   |            | 0.02073    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157470 ave 157470 max 157470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314940 ave 314940 max 314940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314940
Ave neighs/atom = 78.735
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 = 313.380762112939, Press = 0.593088602184194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17468.97    -17468.97   -17634.198   -17634.198    319.64619    319.64619    43971.823    43971.823    647.29465    647.29465 
   14000   -17475.289   -17475.289    -17636.82    -17636.82    312.49299    312.49299     44003.41     44003.41   -812.15986   -812.15986 
Loop time of 65.8543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.293 hours/ns, 15.185 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.413     | 65.413     | 65.413     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075749   | 0.075749   | 0.075749   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34459    | 0.34459    | 0.34459    |   0.0 |  0.52
Other   |            | 0.02056    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157496 ave 157496 max 157496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314992 ave 314992 max 314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748
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 = 313.430687760126, Press = -2.64981386995762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.289   -17475.289    -17636.82    -17636.82    312.49299    312.49299     44003.41     44003.41   -812.15986   -812.15986 
   15000    -17472.53    -17472.53   -17634.934   -17634.934    314.18041    314.18041    44058.904    44058.904   -2667.9134   -2667.9134 
Loop time of 62.2733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.387 ns/day, 17.298 hours/ns, 16.058 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.89      | 61.89      | 61.89      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080068   | 0.080068   | 0.080068   |   0.0 |  0.13
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28315    | 0.28315    | 0.28315    |   0.0 |  0.45
Other   |            | 0.0201     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157359 ave 157359 max 157359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314718 ave 314718 max 314718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314718
Ave neighs/atom = 78.6795
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 = 313.633488303664, Press = 1.63433385556208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17472.53    -17472.53   -17634.934   -17634.934    314.18041    314.18041    44058.904    44058.904   -2667.9134   -2667.9134 
   16000   -17470.453   -17470.453   -17633.401   -17633.401    315.23345    315.23345    44009.215    44009.215   -765.33394   -765.33394 
Loop time of 62.9476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.485 hours/ns, 15.886 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.663     | 62.663     | 62.663     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040562   | 0.040562   | 0.040562   |   0.0 |  0.06
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2241     | 0.2241     | 0.2241     |   0.0 |  0.36
Other   |            | 0.02031    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157309 ave 157309 max 157309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314618 ave 314618 max 314618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314618
Ave neighs/atom = 78.6545
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 = 313.605702763059, Press = 6.83818022834843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17470.453   -17470.453   -17633.401   -17633.401    315.23345    315.23345    44009.215    44009.215   -765.33394   -765.33394 
   17000   -17477.929   -17477.929   -17638.219   -17638.219     310.0922     310.0922    43960.689    43960.689    995.15637    995.15637 
Loop time of 63.3841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.607 hours/ns, 15.777 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.059     | 63.059     | 63.059     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060091   | 0.060091   | 0.060091   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.245      | 0.245      | 0.245      |   0.0 |  0.39
Other   |            | 0.0203     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157420 ave 157420 max 157420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314840 ave 314840 max 314840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314840
Ave neighs/atom = 78.71
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 = 313.472583978959, Press = 5.19742164894582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17477.929   -17477.929   -17638.219   -17638.219     310.0922     310.0922    43960.689    43960.689    995.15637    995.15637 
   18000   -17470.714   -17470.714   -17634.805   -17634.805    317.44575    317.44575    43957.468    43957.468    1196.6341    1196.6341 
Loop time of 64.6621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.962 hours/ns, 15.465 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.319     | 64.319     | 64.319     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060134   | 0.060134   | 0.060134   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2628     | 0.2628     | 0.2628     |   0.0 |  0.41
Other   |            | 0.02008    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157431 ave 157431 max 157431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314862 ave 314862 max 314862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314862
Ave neighs/atom = 78.7155
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 = 313.400772752818, Press = 1.30717021499971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17470.714   -17470.714   -17634.805   -17634.805    317.44575    317.44575    43957.468    43957.468    1196.6341    1196.6341 
   19000    -17477.28    -17477.28    -17637.71    -17637.71    310.36424    310.36424    43970.762    43970.762    529.39247    529.39247 
Loop time of 76.6659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.296 hours/ns, 13.044 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.212     | 76.212     | 76.212     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14057    | 0.14057    | 0.14057    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26349    | 0.26349    | 0.26349    |   0.0 |  0.34
Other   |            | 0.04993    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157470 ave 157470 max 157470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314940 ave 314940 max 314940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314940
Ave neighs/atom = 78.735
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 = 313.238374393977, Press = -1.2066229068202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17477.28    -17477.28    -17637.71    -17637.71    310.36424    310.36424    43970.762    43970.762    529.39247    529.39247 
   20000   -17476.464   -17476.464    -17632.58    -17632.58    302.01782    302.01782    44013.276    44013.276   -1129.5059   -1129.5059 
Loop time of 76.6287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.286 hours/ns, 13.050 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.224     | 76.224     | 76.224     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060558   | 0.060558   | 0.060558   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30416    | 0.30416    | 0.30416    |   0.0 |  0.40
Other   |            | 0.04026    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157435 ave 157435 max 157435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314870 ave 314870 max 314870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314870
Ave neighs/atom = 78.7175
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 = 313.189884190111, Press = -1.4293582579744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17476.464   -17476.464    -17632.58    -17632.58    302.01782    302.01782    44013.276    44013.276   -1129.5059   -1129.5059 
   21000   -17473.158   -17473.158   -17634.774   -17634.774    312.65712    312.65712    44050.274    44050.274   -2659.4034   -2659.4034 
Loop time of 67.2226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.673 hours/ns, 14.876 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.861     | 66.861     | 66.861     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03973    | 0.03973    | 0.03973    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30151    | 0.30151    | 0.30151    |   0.0 |  0.45
Other   |            | 0.01998    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157413 ave 157413 max 157413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314826 ave 314826 max 314826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314826
Ave neighs/atom = 78.7065
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 = 313.318597304036, Press = 2.45386783727366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17473.158   -17473.158   -17634.774   -17634.774    312.65712    312.65712    44050.274    44050.274   -2659.4034   -2659.4034 
   22000   -17471.542   -17471.542   -17631.339   -17631.339    309.13727    309.13727    44009.395    44009.395   -787.31715   -787.31715 
Loop time of 61.1827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.412 ns/day, 16.995 hours/ns, 16.344 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.78      | 60.78      | 60.78      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039987   | 0.039987   | 0.039987   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30237    | 0.30237    | 0.30237    |   0.0 |  0.49
Other   |            | 0.06011    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157354 ave 157354 max 157354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314708 ave 314708 max 314708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314708
Ave neighs/atom = 78.677
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 = 313.297817060959, Press = 7.81851103540166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17471.542   -17471.542   -17631.339   -17631.339    309.13727    309.13727    44009.395    44009.395   -787.31715   -787.31715 
   23000   -17475.327   -17475.327   -17637.089   -17637.089    312.93955    312.93955    43948.038    43948.038    1307.9564    1307.9564 
Loop time of 56.4522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.681 hours/ns, 17.714 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.989     | 55.989     | 55.989     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28301    | 0.28301    | 0.28301    |   0.0 |  0.50
Other   |            | 0.08028    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157453 ave 157453 max 157453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314906 ave 314906 max 314906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314906
Ave neighs/atom = 78.7265
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 = 313.253761485454, Press = 4.03335586494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17475.327   -17475.327   -17637.089   -17637.089    312.93955    312.93955    43948.038    43948.038    1307.9564    1307.9564 
   24000   -17476.075   -17476.075   -17635.059   -17635.059    307.56623    307.56623    43956.512    43956.512    1118.0789    1118.0789 
Loop time of 57.5639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.501 ns/day, 15.990 hours/ns, 17.372 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.23      | 57.23      | 57.23      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040603   | 0.040603   | 0.040603   |   0.0 |  0.07
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26321    | 0.26321    | 0.26321    |   0.0 |  0.46
Other   |            | 0.03018    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157475 ave 157475 max 157475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314950 ave 314950 max 314950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314950
Ave neighs/atom = 78.7375
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 = 313.207111326281, Press = 1.49223628471288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17476.075   -17476.075   -17635.059   -17635.059    307.56623    307.56623    43956.512    43956.512    1118.0789    1118.0789 
   25000   -17470.175   -17470.175   -17632.266   -17632.266    313.57514    313.57514    43986.029    43986.029    122.39187    122.39187 
Loop time of 57.7063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.497 ns/day, 16.030 hours/ns, 17.329 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    | 57.464     | 57.464     | 57.464     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040257   | 0.040257   | 0.040257   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18205    | 0.18205    | 0.18205    |   0.0 |  0.32
Other   |            | 0.0202     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157475 ave 157475 max 157475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314950 ave 314950 max 314950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314950
Ave neighs/atom = 78.7375
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 = 313.108751596632, Press = -0.418220792889968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17470.175   -17470.175   -17632.266   -17632.266    313.57514    313.57514    43986.029    43986.029    122.39187    122.39187 
   26000   -17470.003   -17470.003   -17633.159   -17633.159     315.6372     315.6372    44036.751    44036.751    -1690.895    -1690.895 
Loop time of 53.9386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.675     | 53.675     | 53.675     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060589   | 0.060589   | 0.060589   |   0.0 |  0.11
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18249    | 0.18249    | 0.18249    |   0.0 |  0.34
Other   |            | 0.02025    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157451 ave 157451 max 157451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314902 ave 314902 max 314902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314902
Ave neighs/atom = 78.7255
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43987.7141303204

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0