# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6411    3706.6411 
    1000   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9332    1408.9332 
Loop time of 148.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.220 hours/ns, 6.739 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.11     | 148.11     | 148.11     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038936   | 0.038936   | 0.038936   |   0.0 |  0.03
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.20236    | 0.20236    | 0.20236    |   0.0 |  0.14
Other   |            | 0.04383    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9332    1408.9332 
    2000   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13336    637.13336 
Loop time of 154.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.862 hours/ns, 6.481 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.06     | 154.06     | 154.06     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040279   | 0.040279   | 0.040279   |   0.0 |  0.03
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.16162    | 0.16162    | 0.16162    |   0.0 |  0.10
Other   |            | 0.0399     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540970.0 ave      540970 max      540970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540970
Ave neighs/atom = 135.24250
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13336    637.13336 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45592    289.45592    44134.826    44134.826    -19.66672    -19.66672 
Loop time of 155.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.555 ns/day, 43.240 hours/ns, 6.424 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.4      | 155.4      | 155.4      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040217   | 0.040217   | 0.040217   |   0.0 |  0.03
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.13
Other   |            | 0.0194     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540838.0 ave      540838 max      540838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540838
Ave neighs/atom = 135.20950
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45592    289.45592    44134.826    44134.826    -19.66672    -19.66672 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817    -31.56161    -31.56161 
Loop time of 150.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.833 hours/ns, 6.640 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.32     | 150.32     | 150.32     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06007    | 0.06007    | 0.06007    |   0.0 |  0.04
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.20214    | 0.20214    | 0.20214    |   0.0 |  0.13
Other   |            | 0.0194     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6079.00 ave        6079 max        6079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540900.0 ave      540900 max      540900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540900
Ave neighs/atom = 135.22500
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817    -31.56161    -31.56161 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63893    290.63893     44145.24     44145.24   -589.10258   -589.10258 
Loop time of 149.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.568 hours/ns, 6.683 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.38     | 149.38     | 149.38     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059877   | 0.059877   | 0.059877   |   0.0 |  0.04
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.18215    | 0.18215    | 0.18215    |   0.0 |  0.12
Other   |            | 0.01932    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6163.00 ave        6163 max        6163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540778.0 ave      540778 max      540778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540778
Ave neighs/atom = 135.19450
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 = 290.550101988819, Press = 199.797938670881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63893    290.63893     44145.24     44145.24   -589.10258   -589.10258 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8642   -1204.8642 
Loop time of 151.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.183 hours/ns, 6.585 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.57     | 151.57     | 151.57     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040385   | 0.040385   | 0.040385   |   0.0 |  0.03
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.22865    | 0.22865    | 0.22865    |   0.0 |  0.15
Other   |            | 0.01927    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6137.00 ave        6137 max        6137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540688.0 ave      540688 max      540688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540688
Ave neighs/atom = 135.17200
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 = 292.757266496206, Press = -12.0294633648831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8642   -1204.8642 
    7000   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837   -719.74972   -719.74972 
Loop time of 152.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.254 hours/ns, 6.574 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.79     | 151.79     | 151.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060544   | 0.060544   | 0.060544   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24819    | 0.24819    | 0.24819    |   0.0 |  0.16
Other   |            | 0.01928    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6122.00 ave        6122 max        6122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540806.0 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.20150
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 = 292.993007882672, Press = -28.5479397696554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837   -719.74972   -719.74972 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928    843.72719    843.72719 
Loop time of 154.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.932 hours/ns, 6.470 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.25     | 154.25     | 154.25     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060134   | 0.060134   | 0.060134   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.20788    | 0.20788    | 0.20788    |   0.0 |  0.13
Other   |            | 0.03956    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6108.00 ave        6108 max        6108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540630.0 ave      540630 max      540630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540630
Ave neighs/atom = 135.15750
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 = 292.930531533436, Press = -13.1036706646272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928    843.72719    843.72719 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61302    293.61302    44104.952    44104.952    1021.4726    1021.4726 
Loop time of 152.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.566 ns/day, 42.403 hours/ns, 6.551 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.36     | 152.36     | 152.36     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060623   | 0.060623   | 0.060623   |   0.0 |  0.04
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.20726    | 0.20726    | 0.20726    |   0.0 |  0.14
Other   |            | 0.01929    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540958.0 ave      540958 max      540958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540958
Ave neighs/atom = 135.23950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.783499033627, Press = 1.48697776371684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61302    293.61302    44104.952    44104.952    1021.4726    1021.4726 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26715    296.26715    44126.077    44126.077    516.23753    516.23753 
Loop time of 149.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.656 hours/ns, 6.668 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.69     | 149.69     | 149.69     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039919   | 0.039919   | 0.039919   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.20787    | 0.20787    | 0.20787    |   0.0 |  0.14
Other   |            | 0.01944    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6111.00 ave        6111 max        6111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540946.0 ave      540946 max      540946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540946
Ave neighs/atom = 135.23650
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 = 292.804588537914, Press = 6.51660626409976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26715    296.26715    44126.077    44126.077    516.23753    516.23753 
   11000   -17501.506   -17501.506    -17646.67    -17646.67       280.83       280.83    44125.851    44125.851    110.49279    110.49279 
Loop time of 151.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.000 hours/ns, 6.614 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.94     | 150.94     | 150.94     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05963    | 0.05963    | 0.05963    |   0.0 |  0.04
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.18189    | 0.18189    | 0.18189    |   0.0 |  0.12
Other   |            | 0.01941    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6180.00 ave        6180 max        6180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540896.0 ave      540896 max      540896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540896
Ave neighs/atom = 135.22400
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 = 292.733057169239, Press = 6.19067005162928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17501.506   -17501.506    -17646.67    -17646.67       280.83       280.83    44125.851    44125.851    110.49279    110.49279 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82266    300.82266    44205.433    44205.433   -2993.2317   -2993.2317 
Loop time of 152.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.274 hours/ns, 6.571 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.86     | 151.86     | 151.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059854   | 0.059854   | 0.059854   |   0.0 |  0.04
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.22667    | 0.22667    | 0.22667    |   0.0 |  0.15
Other   |            | 0.0392     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6109.00 ave        6109 max        6109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540930.0 ave      540930 max      540930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540930
Ave neighs/atom = 135.23250
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 = 292.636639322876, Press = 6.39570319456884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82266    300.82266    44205.433    44205.433   -2993.2317   -2993.2317 
   13000   -17498.466   -17498.466   -17648.769   -17648.769    290.77135    290.77135    44190.728    44190.728   -2587.4769   -2587.4769 
Loop time of 154.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.561 ns/day, 42.798 hours/ns, 6.490 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.78     | 153.78     | 153.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040785   | 0.040785   | 0.040785   |   0.0 |  0.03
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.2105     | 0.2105     | 0.2105     |   0.0 |  0.14
Other   |            | 0.04446    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540612.0 ave      540612 max      540612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540612
Ave neighs/atom = 135.15300
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 = 292.693276633312, Press = -0.483249725997865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17498.466   -17498.466   -17648.769   -17648.769    290.77135    290.77135    44190.728    44190.728   -2587.4769   -2587.4769 
   14000   -17494.861   -17494.861   -17645.885   -17645.885    292.16647    292.16647     44161.45     44161.45   -1062.4388   -1062.4388 
Loop time of 154.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.561 ns/day, 42.810 hours/ns, 6.489 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.82     | 153.82     | 153.82     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041177   | 0.041177   | 0.041177   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21735    | 0.21735    | 0.21735    |   0.0 |  0.14
Other   |            | 0.04208    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540534.0 ave      540534 max      540534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540534
Ave neighs/atom = 135.13350
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 = 292.822611315952, Press = -2.23268459647247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.861   -17494.861   -17645.885   -17645.885    292.16647    292.16647     44161.45     44161.45   -1062.4388   -1062.4388 
   15000   -17491.079   -17491.079   -17644.358   -17644.358    296.52904    296.52904     44141.07     44141.07   -27.020659   -27.020659 
Loop time of 156.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.441 hours/ns, 6.394 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.14     | 156.14     | 156.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040847   | 0.040847   | 0.040847   |   0.0 |  0.03
Output  | 6.91e-05   | 6.91e-05   | 6.91e-05   |   0.0 |  0.00
Modify  | 0.18839    | 0.18839    | 0.18839    |   0.0 |  0.12
Other   |            | 0.01931    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540722.0 ave      540722 max      540722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540722
Ave neighs/atom = 135.18050
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 = 292.950941453716, Press = -0.814965509729432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17491.079   -17491.079   -17644.358   -17644.358    296.52904    296.52904     44141.07     44141.07   -27.020659   -27.020659 
   16000   -17498.063   -17498.063   -17650.199   -17650.199    294.31846    294.31846    44116.908    44116.908    390.46166    390.46166 
Loop time of 155.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.555 ns/day, 43.252 hours/ns, 6.422 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.44     | 155.44     | 155.44     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059974   | 0.059974   | 0.059974   |   0.0 |  0.04
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.19064    | 0.19064    | 0.19064    |   0.0 |  0.12
Other   |            | 0.01923    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6116.00 ave        6116 max        6116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540810.0 ave      540810 max      540810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540810
Ave neighs/atom = 135.20250
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 = 293.09831196744, Press = -0.357993175446377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17498.063   -17498.063   -17650.199   -17650.199    294.31846    294.31846    44116.908    44116.908    390.46166    390.46166 
   17000   -17492.765   -17492.765   -17644.552   -17644.552    293.64114    293.64114    44084.196    44084.196    2233.3725    2233.3725 
Loop time of 153.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.603 hours/ns, 6.520 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.08     | 153.08     | 153.08     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060883   | 0.060883   | 0.060883   |   0.0 |  0.04
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.20838    | 0.20838    | 0.20838    |   0.0 |  0.14
Other   |            | 0.01931    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540902.0 ave      540902 max      540902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540902
Ave neighs/atom = 135.22550
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 = 293.162174625588, Press = 0.734151641790172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17492.765   -17492.765   -17644.552   -17644.552    293.64114    293.64114    44084.196    44084.196    2233.3725    2233.3725 
   18000   -17495.553   -17495.553   -17648.789   -17648.789    296.44501    296.44501    44071.783    44071.783    2332.7057    2332.7057 
Loop time of 151.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.094 hours/ns, 6.599 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.29     | 151.29     | 151.29     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040291   | 0.040291   | 0.040291   |   0.0 |  0.03
Output  | 6.9e-05    | 6.9e-05    | 6.9e-05    |   0.0 |  0.00
Modify  | 0.18674    | 0.18674    | 0.18674    |   0.0 |  0.12
Other   |            | 0.01935    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6146.00 ave        6146 max        6146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541088.0 ave      541088 max      541088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541088
Ave neighs/atom = 135.27200
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 = 293.173916621981, Press = 4.09471146229007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.553   -17495.553   -17648.789   -17648.789    296.44501    296.44501    44071.783    44071.783    2332.7057    2332.7057 
   19000   -17491.314   -17491.314   -17646.735   -17646.735    300.67356    300.67356    44131.001    44131.001    112.85727    112.85727 
Loop time of 150.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.813 hours/ns, 6.643 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.2      | 150.2      | 150.2      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061537   | 0.061537   | 0.061537   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.25062    | 0.25062    | 0.25062    |   0.0 |  0.17
Other   |            | 0.01933    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6198.00 ave        6198 max        6198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541324.0 ave      541324 max      541324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541324
Ave neighs/atom = 135.33100
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 = 293.212339764851, Press = 4.4240032830982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17491.314   -17491.314   -17646.735   -17646.735    300.67356    300.67356    44131.001    44131.001    112.85727    112.85727 
   20000   -17495.801   -17495.801   -17644.334   -17644.334    287.34604    287.34604    44142.404    44142.404   -201.61785   -201.61785 
Loop time of 154.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.885 hours/ns, 6.477 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.14     | 154.14     | 154.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039879   | 0.039879   | 0.039879   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.19095    | 0.19095    | 0.19095    |   0.0 |  0.12
Other   |            | 0.0193     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6110.00 ave        6110 max        6110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540840.0 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21000
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 = 293.275705739372, Press = 2.48605655999809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17495.801   -17495.801   -17644.334   -17644.334    287.34604    287.34604    44142.404    44142.404   -201.61785   -201.61785 
   21000   -17494.838   -17494.838   -17647.402   -17647.402    295.14672    295.14672    44150.434    44150.434   -797.75335   -797.75335 
Loop time of 155.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.555 ns/day, 43.216 hours/ns, 6.428 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.31     | 155.31     | 155.31     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050161   | 0.050161   | 0.050161   |   0.0 |  0.03
Output  | 6.76e-05   | 6.76e-05   | 6.76e-05   |   0.0 |  0.00
Modify  | 0.19145    | 0.19145    | 0.19145    |   0.0 |  0.12
Other   |            | 0.01962    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6207.00 ave        6207 max        6207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540918.0 ave      540918 max      540918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540918
Ave neighs/atom = 135.22950
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 = 293.292578115754, Press = 0.855499400771888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17494.838   -17494.838   -17647.402   -17647.402    295.14672    295.14672    44150.434    44150.434   -797.75335   -797.75335 
   22000    -17495.46    -17495.46    -17646.98    -17646.98    293.12465    293.12465    44136.732    44136.732   -215.35454   -215.35454 
Loop time of 152.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.451 hours/ns, 6.543 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.58     | 152.58     | 152.58     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040042   | 0.040042   | 0.040042   |   0.0 |  0.03
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.16908    | 0.16908    | 0.16908    |   0.0 |  0.11
Other   |            | 0.03979    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6091.00 ave        6091 max        6091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540892.0 ave      540892 max      540892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540892
Ave neighs/atom = 135.22300
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44134.2820417773

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0