# 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 3.5213917642831802*${_u_distance}
variable latticeconst_converted equal 3.5213917642831802*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139176428318
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
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 (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.002 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_AsadiZaeemNouranian_2015_Ni__MO_700541006254_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 43665.9620060214    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9620060214*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9620060214 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    43665.962    43665.962    3706.6504    3706.6504 
    1000   -17487.386   -17487.386   -17638.319   -17638.319     291.9894     291.9894     44037.59     44037.59    1944.9234    1944.9234 
Loop time of 83.2039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.112 hours/ns, 12.019 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.955     | 82.955     | 82.955     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036714   | 0.036714   | 0.036714   |   0.0 |  0.04
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.19443    | 0.19443    | 0.19443    |   0.0 |  0.23
Other   |            | 0.01809    |            |       |  0.02

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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17487.386   -17487.386   -17638.319   -17638.319     291.9894     291.9894     44037.59     44037.59    1944.9234    1944.9234 
    2000     -17495.7     -17495.7    -17652.34    -17652.34    303.03045    303.03045     44068.78     44068.78   -324.49876   -324.49876 
Loop time of 88.0665 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.463 hours/ns, 11.355 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.755     | 87.755     | 87.755     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057434   | 0.057434   | 0.057434   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.21599    | 0.21599    | 0.21599    |   0.0 |  0.25
Other   |            | 0.03814    |            |       |  0.04

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:      314474.0 ave      314474 max      314474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314474
Ave neighs/atom = 78.618500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -17495.7     -17495.7    -17652.34    -17652.34    303.03045    303.03045     44068.78     44068.78   -324.49876   -324.49876 
    3000   -17495.743   -17495.743   -17648.265   -17648.265    295.06475    295.06475    44075.158    44075.158   -289.66248   -289.66248 
Loop time of 87.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.378 hours/ns, 11.395 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    | 87.518     | 87.518     | 87.518     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036871   | 0.036871   | 0.036871   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18643    | 0.18643    | 0.18643    |   0.0 |  0.21
Other   |            | 0.01814    |            |       |  0.02

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:      314288.0 ave      314288 max      314288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314288
Ave neighs/atom = 78.572000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.743   -17495.743   -17648.265   -17648.265    295.06475    295.06475    44075.158    44075.158   -289.66248   -289.66248 
    4000    -17493.17    -17493.17   -17641.492   -17641.492     286.9379     286.9379    44081.984    44081.984    -131.9589    -131.9589 
Loop time of 89.6013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.889 hours/ns, 11.161 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.315     | 89.315     | 89.315     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042664   | 0.042664   | 0.042664   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.22581    | 0.22581    | 0.22581    |   0.0 |  0.25
Other   |            | 0.01809    |            |       |  0.02

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:      314098.0 ave      314098 max      314098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314098
Ave neighs/atom = 78.524500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17493.17    -17493.17   -17641.492   -17641.492     286.9379     286.9379    44081.984    44081.984    -131.9589    -131.9589 
    5000   -17497.707   -17497.707   -17647.398   -17647.398    289.58814    289.58814    44085.139    44085.139   -667.24007   -667.24007 
Loop time of 89.6195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.894 hours/ns, 11.158 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.402     | 89.402     | 89.402     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037004   | 0.037004   | 0.037004   |   0.0 |  0.04
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.16251    | 0.16251    | 0.16251    |   0.0 |  0.18
Other   |            | 0.01819    |            |       |  0.02

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:      314324.0 ave      314324 max      314324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314324
Ave neighs/atom = 78.581000
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 = 291.368171462779, Press = -84.4442943460504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.707   -17497.707   -17647.398   -17647.398    289.58814    289.58814    44085.139    44085.139   -667.24007   -667.24007 
    6000   -17492.175   -17492.175   -17645.821   -17645.821    297.23704    297.23704    44091.552    44091.552   -795.75389   -795.75389 
Loop time of 85.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.619 hours/ns, 11.761 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.748     | 84.748     | 84.748     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057336   | 0.057336   | 0.057336   |   0.0 |  0.07
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.24
Other   |            | 0.01833    |            |       |  0.02

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:      314194.0 ave      314194 max      314194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314194
Ave neighs/atom = 78.548500
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 = 292.792241981537, Press = -31.4752179338824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17492.175   -17492.175   -17645.821   -17645.821    297.23704    297.23704    44091.552    44091.552   -795.75389   -795.75389 
    7000   -17496.996   -17496.996   -17648.657   -17648.657    293.39901    293.39901    44039.465    44039.465    1107.0003    1107.0003 
Loop time of 89.7348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.926 hours/ns, 11.144 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.432     | 89.432     | 89.432     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081792   | 0.081792   | 0.081792   |   0.0 |  0.09
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.20308    | 0.20308    | 0.20308    |   0.0 |  0.23
Other   |            | 0.01823    |            |       |  0.02

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:      314338.0 ave      314338 max      314338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314338
Ave neighs/atom = 78.584500
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 = 292.98504742099, Press = -24.1774048369923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17496.996   -17496.996   -17648.657   -17648.657    293.39901    293.39901    44039.465    44039.465    1107.0003    1107.0003 
    8000   -17494.546   -17494.546   -17646.105   -17646.105    293.20093    293.20093    44008.595    44008.595    2646.4543    2646.4543 
Loop time of 86.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.938 hours/ns, 11.604 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.942     | 85.942     | 85.942     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037414   | 0.037414   | 0.037414   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.17977    | 0.17977    | 0.17977    |   0.0 |  0.21
Other   |            | 0.01805    |            |       |  0.02

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:      314244.0 ave      314244 max      314244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314244
Ave neighs/atom = 78.561000
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 = 292.868138103164, Press = -1.70128208929529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17494.546   -17494.546   -17646.105   -17646.105    293.20093    293.20093    44008.595    44008.595    2646.4543    2646.4543 
    9000   -17499.301   -17499.301   -17645.678   -17645.678    283.17615    283.17615     44040.17     44040.17    1256.0124    1256.0124 
Loop time of 85.0648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.629 hours/ns, 11.756 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    | 84.81      | 84.81      | 84.81      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036891   | 0.036891   | 0.036891   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.1998     | 0.1998     | 0.1998     |   0.0 |  0.23
Other   |            | 0.01815    |            |       |  0.02

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:      314356.0 ave      314356 max      314356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314356
Ave neighs/atom = 78.589000
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 = 292.394975642249, Press = 7.06558143268144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17499.301   -17499.301   -17645.678   -17645.678    283.17615    283.17615     44040.17     44040.17    1256.0124    1256.0124 
   10000   -17493.168   -17493.168   -17647.038   -17647.038    297.67189    297.67189    44076.922    44076.922   -265.29539   -265.29539 
Loop time of 88.4929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.581 hours/ns, 11.300 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.206     | 88.206     | 88.206     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03726    | 0.03726    | 0.03726    |   0.0 |  0.04
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.23124    | 0.23124    | 0.23124    |   0.0 |  0.26
Other   |            | 0.01827    |            |       |  0.02

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:      314244.0 ave      314244 max      314244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314244
Ave neighs/atom = 78.561000
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 = 292.446057432031, Press = 2.43579720308893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17493.168   -17493.168   -17647.038   -17647.038    297.67189    297.67189    44076.922    44076.922   -265.29539   -265.29539 
   11000   -17499.157   -17499.157   -17645.762   -17645.762     283.6161     283.6161    44076.795    44076.795   -260.45472   -260.45472 
Loop time of 89.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.966 ns/day, 24.838 hours/ns, 11.184 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.106     | 89.106     | 89.106     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058485   | 0.058485   | 0.058485   |   0.0 |  0.07
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.22187    | 0.22187    | 0.22187    |   0.0 |  0.25
Other   |            | 0.03096    |            |       |  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:      314180.0 ave      314180 max      314180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314180
Ave neighs/atom = 78.545000
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 = 292.282002847793, Press = 2.41869857183525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17499.157   -17499.157   -17645.762   -17645.762     283.6161     283.6161    44076.795    44076.795   -260.45472   -260.45472 
   12000   -17497.402   -17497.402   -17646.844   -17646.844    289.10613    289.10613    44082.203    44082.203     -595.979     -595.979 
Loop time of 88.4649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.574 hours/ns, 11.304 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.229     | 88.229     | 88.229     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036963   | 0.036963   | 0.036963   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18034    | 0.18034    | 0.18034    |   0.0 |  0.20
Other   |            | 0.01832    |            |       |  0.02

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:      314134.0 ave      314134 max      314134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314134
Ave neighs/atom = 78.533500
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 = 292.341050259411, Press = -1.57671390047847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17497.402   -17497.402   -17646.844   -17646.844    289.10613    289.10613    44082.203    44082.203     -595.979     -595.979 
   13000   -17492.384   -17492.384   -17647.259   -17647.259    299.61559    299.61559    44087.233    44087.233   -675.51083   -675.51083 
Loop time of 79.0398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.955 hours/ns, 12.652 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.77      | 78.77      | 78.77      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037171   | 0.037171   | 0.037171   |   0.0 |  0.05
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.19396    | 0.19396    | 0.19396    |   0.0 |  0.25
Other   |            | 0.03826    |            |       |  0.05

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:      314172.0 ave      314172 max      314172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314172
Ave neighs/atom = 78.543000
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 = 292.469523331589, Press = -3.85460770928117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17492.384   -17492.384   -17647.259   -17647.259    299.61559    299.61559    44087.233    44087.233   -675.51083   -675.51083 
   14000   -17497.123   -17497.123   -17647.263   -17647.263    290.45531    290.45531     44039.98     44039.98     1240.449     1240.449 
Loop time of 81.1924 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.553 hours/ns, 12.316 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.928     | 80.928     | 80.928     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042482   | 0.042482   | 0.042482   |   0.0 |  0.05
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.20347    | 0.20347    | 0.20347    |   0.0 |  0.25
Other   |            | 0.01838    |            |       |  0.02

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:      314158.0 ave      314158 max      314158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314158
Ave neighs/atom = 78.539500
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 = 292.602467224187, Press = -4.19417971896438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17497.123   -17497.123   -17647.263   -17647.263    290.45531    290.45531     44039.98     44039.98     1240.449     1240.449 
   15000    -17494.52    -17494.52   -17645.944   -17645.944    292.94051    292.94051    44015.571    44015.571    2315.2731    2315.2731 
Loop time of 81.1265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.065 ns/day, 22.535 hours/ns, 12.326 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.866     | 80.866     | 80.866     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0371     | 0.0371     | 0.0371     |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.2053     | 0.2053     | 0.2053     |   0.0 |  0.25
Other   |            | 0.01823    |            |       |  0.02

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:      314244.0 ave      314244 max      314244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314244
Ave neighs/atom = 78.561000
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 = 292.6285677726, Press = 0.0634578966628137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17494.52    -17494.52   -17645.944   -17645.944    292.94051    292.94051    44015.571    44015.571    2315.2731    2315.2731 
   16000   -17492.368   -17492.368   -17645.093   -17645.093    295.45618    295.45618    44035.579    44035.579    1691.1044    1691.1044 
Loop time of 79.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.052     | 79.052     | 79.052     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036856   | 0.036856   | 0.036856   |   0.0 |  0.05
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.2203     | 0.2203     | 0.2203     |   0.0 |  0.28
Other   |            | 0.01846    |            |       |  0.02

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:      314330.0 ave      314330 max      314330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314330
Ave neighs/atom = 78.582500
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 = 292.693733608289, Press = 3.60277684522766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17492.368   -17492.368   -17645.093   -17645.093    295.45618    295.45618    44035.579    44035.579    1691.1044    1691.1044 
   17000    -17493.89    -17493.89   -17647.862   -17647.862    297.86914    297.86914    44071.026    44071.026   -43.432408   -43.432408 
Loop time of 81.8291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.056 ns/day, 22.730 hours/ns, 12.221 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.615     | 81.615     | 81.615     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036472   | 0.036472   | 0.036472   |   0.0 |  0.04
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.15953    | 0.15953    | 0.15953    |   0.0 |  0.19
Other   |            | 0.01812    |            |       |  0.02

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:      314248.0 ave      314248 max      314248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314248
Ave neighs/atom = 78.562000
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 = 292.917047076677, Press = 3.0023701536626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17493.89    -17493.89   -17647.862   -17647.862    297.86914    297.86914    44071.026    44071.026   -43.432408   -43.432408 
   18000   -17491.828   -17491.828   -17645.282   -17645.282    296.86635    296.86635    44103.111    44103.111   -1120.8922   -1120.8922 
Loop time of 82.1284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.813 hours/ns, 12.176 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.87      | 81.87      | 81.87      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037783   | 0.037783   | 0.037783   |   0.0 |  0.05
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.20236    | 0.20236    | 0.20236    |   0.0 |  0.25
Other   |            | 0.01859    |            |       |  0.02

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:      314116.0 ave      314116 max      314116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314116
Ave neighs/atom = 78.529000
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 = 292.981811819469, Press = 1.67022556483849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17491.828   -17491.828   -17645.282   -17645.282    296.86635    296.86635    44103.111    44103.111   -1120.8922   -1120.8922 
   19000    -17497.28    -17497.28    -17646.08    -17646.08    287.86429    287.86429    44147.408    44147.408     -3183.81     -3183.81 
Loop time of 80.9278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.480 hours/ns, 12.357 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.652     | 80.652     | 80.652     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037126   | 0.037126   | 0.037126   |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.18026    | 0.18026    | 0.18026    |   0.0 |  0.22
Other   |            | 0.05812    |            |       |  0.07

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:      314134.0 ave      314134 max      314134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314134
Ave neighs/atom = 78.533500
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 = 293.111021814826, Press = -1.83532338176424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17497.28    -17497.28    -17646.08    -17646.08    287.86429    287.86429    44147.408    44147.408     -3183.81     -3183.81 
   20000   -17488.733   -17488.733   -17643.937   -17643.937    300.25289    300.25289    44109.393    44109.393   -1299.4772   -1299.4772 
Loop time of 80.7835 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.440 hours/ns, 12.379 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.549     | 80.549     | 80.549     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056906   | 0.056906   | 0.056906   |   0.0 |  0.07
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.1595     | 0.1595     | 0.1595     |   0.0 |  0.20
Other   |            | 0.0183     |            |       |  0.02

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:      313992.0 ave      313992 max      313992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313992
Ave neighs/atom = 78.498000
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 = 293.204231744458, Press = -4.42947463124032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17488.733   -17488.733   -17643.937   -17643.937    300.25289    300.25289    44109.393    44109.393   -1299.4772   -1299.4772 
   21000   -17495.574   -17495.574   -17648.196   -17648.196    295.25903    295.25903     44056.26     44056.26    492.14447    492.14447 
Loop time of 80.6935 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.415 hours/ns, 12.393 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.448     | 80.448     | 80.448     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036701   | 0.036701   | 0.036701   |   0.0 |  0.05
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.1901     | 0.1901     | 0.1901     |   0.0 |  0.24
Other   |            | 0.01821    |            |       |  0.02

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:      314148.0 ave      314148 max      314148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314148
Ave neighs/atom = 78.537000
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 = 293.281015204931, Press = -1.44758809145385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17495.574   -17495.574   -17648.196   -17648.196    295.25903    295.25903     44056.26     44056.26    492.14447    492.14447 
   22000   -17493.725   -17493.725   -17642.306   -17642.306     287.4393     287.4393     44051.67     44051.67     1120.408     1120.408 
Loop time of 78.6409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.359     | 78.359     | 78.359     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037264   | 0.037264   | 0.037264   |   0.0 |  0.05
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.22051    | 0.22051    | 0.22051    |   0.0 |  0.28
Other   |            | 0.02372    |            |       |  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:      314224.0 ave      314224 max      314224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314224
Ave neighs/atom = 78.556000
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 = 293.283315610846, Press = 0.240403514672607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17493.725   -17493.725   -17642.306   -17642.306     287.4393     287.4393     44051.67     44051.67     1120.408     1120.408 
   23000   -17497.543   -17497.543   -17647.947   -17647.947    290.96671    290.96671     44048.12     44048.12    781.50392    781.50392 
Loop time of 78.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.749 hours/ns, 12.772 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.081     | 78.081     | 78.081     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037205   | 0.037205   | 0.037205   |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.16073    | 0.16073    | 0.16073    |   0.0 |  0.21
Other   |            | 0.01834    |            |       |  0.02

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:      314384.0 ave      314384 max      314384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314384
Ave neighs/atom = 78.596000
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 = 293.232605735637, Press = 1.36768819786295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17497.543   -17497.543   -17647.947   -17647.947    290.96671    290.96671     44048.12     44048.12    781.50392    781.50392 
   24000   -17489.636   -17489.636   -17643.106   -17643.106     296.8986     296.8986    44083.049    44083.049   -175.59268   -175.59268 
Loop time of 82.3686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.880 hours/ns, 12.141 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.067     | 82.067     | 82.067     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037787   | 0.037787   | 0.037787   |   0.0 |  0.05
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.22565    | 0.22565    | 0.22565    |   0.0 |  0.27
Other   |            | 0.03824    |            |       |  0.05

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:      314292.0 ave      314292 max      314292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314292
Ave neighs/atom = 78.573000
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 = 293.282226096414, Press = 3.26436297506161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17489.636   -17489.636   -17643.106   -17643.106     296.8986     296.8986    44083.049    44083.049   -175.59268   -175.59268 
   25000   -17494.136   -17494.136   -17646.935   -17646.935    295.59901    295.59901    44133.145    44133.145   -2553.3663   -2553.3663 
Loop time of 77.1717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.120 ns/day, 21.437 hours/ns, 12.958 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.952     | 76.952     | 76.952     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037166   | 0.037166   | 0.037166   |   0.0 |  0.05
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.16419    | 0.16419    | 0.16419    |   0.0 |  0.21
Other   |            | 0.01844    |            |       |  0.02

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:      314178.0 ave      314178 max      314178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314178
Ave neighs/atom = 78.544500
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 = 293.280698800781, Press = 2.16091115722333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17494.136   -17494.136   -17646.935   -17646.935    295.59901    295.59901    44133.145    44133.145   -2553.3663   -2553.3663 
   26000   -17490.532   -17490.532   -17643.302   -17643.302    295.54542    295.54542    44124.646    44124.646   -1946.3142   -1946.3142 
Loop time of 79.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.082 ns/day, 22.174 hours/ns, 12.527 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.591     | 79.591     | 79.591     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036912   | 0.036912   | 0.036912   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.1805     | 0.1805     | 0.1805     |   0.0 |  0.23
Other   |            | 0.01809    |            |       |  0.02

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:      314066.0 ave      314066 max      314066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314066
Ave neighs/atom = 78.516500
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 = 293.257879722634, Press = -0.505714111743702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17490.532   -17490.532   -17643.302   -17643.302    295.54542    295.54542    44124.646    44124.646   -1946.3142   -1946.3142 
   27000   -17496.607   -17496.607   -17646.113   -17646.113    289.23087    289.23087    44084.502    44084.502   -591.09832   -591.09832 
Loop time of 79.9038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.669     | 79.669     | 79.669     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036834   | 0.036834   | 0.036834   |   0.0 |  0.05
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.16012    | 0.16012    | 0.16012    |   0.0 |  0.20
Other   |            | 0.03822    |            |       |  0.05

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:      314100.0 ave      314100 max      314100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314100
Ave neighs/atom = 78.525000
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 = 293.250959994886, Press = -1.65670143351579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17496.607   -17496.607   -17646.113   -17646.113    289.23087    289.23087    44084.502    44084.502   -591.09832   -591.09832 
   28000   -17495.337   -17495.337   -17646.619   -17646.619    292.66567    292.66567    44051.486    44051.486    775.03438    775.03438 
Loop time of 73.6609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.461 hours/ns, 13.576 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.425     | 73.425     | 73.425     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036876   | 0.036876   | 0.036876   |   0.0 |  0.05
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.18118    | 0.18118    | 0.18118    |   0.0 |  0.25
Other   |            | 0.01807    |            |       |  0.02

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:      314208.0 ave      314208 max      314208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314208
Ave neighs/atom = 78.552000
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 = 293.269853869779, Press = -1.20932168661963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17495.337   -17495.337   -17646.619   -17646.619    292.66567    292.66567    44051.486    44051.486    775.03438    775.03438 
   29000   -17491.936   -17491.936   -17645.636   -17645.636    297.34292    297.34292    44031.014    44031.014    1709.2839    1709.2839 
Loop time of 73.8885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.525 hours/ns, 13.534 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.639     | 73.639     | 73.639     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057196   | 0.057196   | 0.057196   |   0.0 |  0.08
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.17447    | 0.17447    | 0.17447    |   0.0 |  0.24
Other   |            | 0.01809    |            |       |  0.02

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:      314228.0 ave      314228 max      314228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314228
Ave neighs/atom = 78.557000
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 = 293.262161309688, Press = 0.374710075287849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17491.936   -17491.936   -17645.636   -17645.636    297.34292    297.34292    44031.014    44031.014    1709.2839    1709.2839 
   30000   -17495.382   -17495.382   -17647.873   -17647.873    295.00555    295.00555    44040.388    44040.388    1149.7366    1149.7366 
Loop time of 71.9808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.995 hours/ns, 13.893 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.766     | 71.766     | 71.766     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036527   | 0.036527   | 0.036527   |   0.0 |  0.05
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.16045    | 0.16045    | 0.16045    |   0.0 |  0.22
Other   |            | 0.01814    |            |       |  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:      314362.0 ave      314362 max      314362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314362
Ave neighs/atom = 78.590500
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 = 293.258594677828, Press = 1.84971316218515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17495.382   -17495.382   -17647.873   -17647.873    295.00555    295.00555    44040.388    44040.388    1149.7366    1149.7366 
   31000   -17490.721   -17490.721   -17644.213   -17644.213    296.94044    296.94044    44083.057    44083.057   -231.74355   -231.74355 
Loop time of 68.7163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.257 ns/day, 19.088 hours/ns, 14.553 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.501     | 68.501     | 68.501     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036787   | 0.036787   | 0.036787   |   0.0 |  0.05
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.1598     | 0.1598     | 0.1598     |   0.0 |  0.23
Other   |            | 0.01816    |            |       |  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:      314292.0 ave      314292 max      314292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314292
Ave neighs/atom = 78.573000
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 = 293.25467606648, Press = 2.15300095045353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17490.721   -17490.721   -17644.213   -17644.213    296.94044    296.94044    44083.057    44083.057   -231.74355   -231.74355 
   32000   -17494.207   -17494.207   -17644.987   -17644.987    291.69468    291.69468    44105.288    44105.288   -1314.6992   -1314.6992 
Loop time of 68.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.186     | 68.186     | 68.186     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03647    | 0.03647    | 0.03647    |   0.0 |  0.05
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.15802    | 0.15802    | 0.15802    |   0.0 |  0.23
Other   |            | 0.01798    |            |       |  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:      314204.0 ave      314204 max      314204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314204
Ave neighs/atom = 78.551000
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 = 293.225713208358, Press = 1.15622547713933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17494.207   -17494.207   -17644.987   -17644.987    291.69468    291.69468    44105.288    44105.288   -1314.6992   -1314.6992 
   33000    -17499.07    -17499.07   -17649.466   -17649.466    290.95048    290.95048     44104.61     44104.61   -1679.4267   -1679.4267 
Loop time of 68.7266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.257 ns/day, 19.091 hours/ns, 14.550 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.513     | 68.513     | 68.513     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036623   | 0.036623   | 0.036623   |   0.0 |  0.05
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.15877    | 0.15877    | 0.15877    |   0.0 |  0.23
Other   |            | 0.01814    |            |       |  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:      314144.0 ave      314144 max      314144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314144
Ave neighs/atom = 78.536000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.181573816991, Press = -0.359181148878315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17499.07    -17499.07   -17649.466   -17649.466    290.95048    290.95048     44104.61     44104.61   -1679.4267   -1679.4267 
   34000   -17493.974   -17493.974    -17642.11    -17642.11    286.57942    286.57942    44095.137    44095.137   -728.34408   -728.34408 
Loop time of 68.3393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.126     | 68.126     | 68.126     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036556   | 0.036556   | 0.036556   |   0.0 |  0.05
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.15862    | 0.15862    | 0.15862    |   0.0 |  0.23
Other   |            | 0.01806    |            |       |  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:      314076.0 ave      314076 max      314076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314076
Ave neighs/atom = 78.519000
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 = 293.190019471841, Press = -1.67609690246338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17493.974   -17493.974    -17642.11    -17642.11    286.57942    286.57942    44095.137    44095.137   -728.34408   -728.34408 
   35000   -17495.563   -17495.563   -17647.294   -17647.294    293.53279    293.53279    44032.852    44032.852     1494.813     1494.813 
Loop time of 68.7516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.537     | 68.537     | 68.537     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036719   | 0.036719   | 0.036719   |   0.0 |  0.05
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.15984    | 0.15984    | 0.15984    |   0.0 |  0.23
Other   |            | 0.01806    |            |       |  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:      314164.0 ave      314164 max      314164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314164
Ave neighs/atom = 78.541000
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 = 293.204098920873, Press = -2.34446336127387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17495.563   -17495.563   -17647.294   -17647.294    293.53279    293.53279    44032.852    44032.852     1494.813     1494.813 
   36000   -17495.127   -17495.127   -17649.325   -17649.325    298.30662    298.30662    44024.609    44024.609    1785.7694    1785.7694 
Loop time of 68.9548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.74      | 68.74      | 68.74      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036808   | 0.036808   | 0.036808   |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.1598     | 0.1598     | 0.1598     |   0.0 |  0.23
Other   |            | 0.01802    |            |       |  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:      314260.0 ave      314260 max      314260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314260
Ave neighs/atom = 78.565000
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
44070.8870622145

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0