# 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_KimKimJung_2017_NiAlTi__MO_478967255435_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 142.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.717 hours/ns, 6.994 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    | 142.76     | 142.76     | 142.76     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037924   | 0.037924   | 0.037924   |   0.0 |  0.03
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.15662    | 0.15662    | 0.15662    |   0.0 |  0.11
Other   |            | 0.0306     |            |       |  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:      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    637.13338    637.13338 
Loop time of 144.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.157 hours/ns, 6.917 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.31     | 144.31     | 144.31     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079862   | 0.079862   | 0.079862   |   0.0 |  0.06
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.15731    | 0.15731    | 0.15731    |   0.0 |  0.11
Other   |            | 0.0188     |            |       |  0.01

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    637.13338    637.13338 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45591    289.45591    44134.826    44134.826   -19.666639   -19.666639 
Loop time of 155.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.555 ns/day, 43.219 hours/ns, 6.427 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    | 155.37     | 155.37     | 155.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039325   | 0.039325   | 0.039325   |   0.0 |  0.03
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.10
Other   |            | 0.01869    |            |       |  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    289.45591    289.45591    44134.826    44134.826   -19.666639   -19.666639 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817   -31.561623   -31.561623 
Loop time of 156.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.551 ns/day, 43.569 hours/ns, 6.376 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.5      | 156.5      | 156.5      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079075   | 0.079075   | 0.079075   |   0.0 |  0.05
Output  | 5.16e-05   | 5.16e-05   | 5.16e-05   |   0.0 |  0.00
Modify  | 0.24833    | 0.24833    | 0.24833    |   0.0 |  0.16
Other   |            | 0.01857    |            |       |  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   -31.561623   -31.561623 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63893    290.63893     44145.24     44145.24   -589.10251   -589.10251 
Loop time of 147.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.930 hours/ns, 6.787 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.05     | 147.05     | 147.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059107   | 0.059107   | 0.059107   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.22037    | 0.22037    | 0.22037    |   0.0 |  0.15
Other   |            | 0.01851    |            |       |  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 = 290.550101870308, Press = 199.797960469669
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   -589.10251   -589.10251 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8642   -1204.8642 
Loop time of 149.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.609 hours/ns, 6.676 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    | 149.49     | 149.49     | 149.49     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039173   | 0.039173   | 0.039173   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24063    | 0.24063    | 0.24063    |   0.0 |  0.16
Other   |            | 0.01897    |            |       |  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 = 292.757266496226, Press = -12.0294604893624
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   -719.74998   -719.74998 
Loop time of 149.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.614 hours/ns, 6.675 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    | 149.59     | 149.59     | 149.59     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039382   | 0.039382   | 0.039382   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.16198    | 0.16198    | 0.16198    |   0.0 |  0.11
Other   |            | 0.01844    |            |       |  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 = 292.993007877274, Press = -28.5479388196662
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   -719.74998   -719.74998 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928    843.72703    843.72703 
Loop time of 154.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.561 ns/day, 42.780 hours/ns, 6.493 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.71     | 153.71     | 153.71     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039107   | 0.039107   | 0.039107   |   0.0 |  0.03
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.24178    | 0.24178    | 0.24178    |   0.0 |  0.16
Other   |            | 0.01848    |            |       |  0.01

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 = 292.930531524804, Press = -13.1036712128342
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    843.72703    843.72703 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61302    293.61302    44104.952    44104.952    1021.4725    1021.4725 
Loop time of 147.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 40.998 hours/ns, 6.775 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    | 147.35     | 147.35     | 147.35     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040225   | 0.040225   | 0.040225   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18232    | 0.18232    | 0.18232    |   0.0 |  0.12
Other   |            | 0.01844    |            |       |  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 = 292.783499073307, Press = 1.48697714235328
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    1021.4725    1021.4725 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26715    296.26715    44126.077    44126.077    516.23754    516.23754 
Loop time of 147.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.871 hours/ns, 6.797 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.89     | 146.89     | 146.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039621   | 0.039621   | 0.039621   |   0.0 |  0.03
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.16602    | 0.16602    | 0.16602    |   0.0 |  0.11
Other   |            | 0.03875    |            |       |  0.03

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 = 292.804588307935, Press = 6.51660665806508
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    516.23754    516.23754 
   11000   -17501.506   -17501.506    -17646.67    -17646.67    280.83001    280.83001    44125.851    44125.851    110.49139    110.49139 
Loop time of 144.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.160 hours/ns, 6.917 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.15     | 144.15     | 144.15     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060104   | 0.060104   | 0.060104   |   0.0 |  0.04
Output  | 0.004969   | 0.004969   | 0.004969   |   0.0 |  0.00
Modify  | 0.34596    | 0.34596    | 0.34596    |   0.0 |  0.24
Other   |            | 0.01885    |            |       |  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 = 292.733057570661, Press = 6.19066608884587
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    280.83001    280.83001    44125.851    44125.851    110.49139    110.49139 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82265    300.82265    44205.433    44205.433   -2993.2343   -2993.2343 
Loop time of 149.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.628 hours/ns, 6.673 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    | 149.59     | 149.59     | 149.59     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058659   | 0.058659   | 0.058659   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.19065    | 0.19065    | 0.19065    |   0.0 |  0.13
Other   |            | 0.02383    |            |       |  0.02

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 = 292.63663929156, Press = 6.39570630255678
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    300.82265    300.82265    44205.433    44205.433   -2993.2343   -2993.2343 
   13000   -17498.466   -17498.466   -17648.769   -17648.769    290.77129    290.77129    44190.728    44190.728   -2587.4758   -2587.4758 
Loop time of 149.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.540 hours/ns, 6.687 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    | 149.3      | 149.3      | 149.3      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039651   | 0.039651   | 0.039651   |   0.0 |  0.03
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.18483    | 0.18483    | 0.18483    |   0.0 |  0.12
Other   |            | 0.01889    |            |       |  0.01

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 = 292.693271971171, Press = -0.483247372102847
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    290.77129    290.77129    44190.728    44190.728   -2587.4758   -2587.4758 
   14000   -17494.861   -17494.861   -17645.885   -17645.885    292.16633    292.16633     44161.45     44161.45   -1062.4199   -1062.4199 
Loop time of 151.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.147 hours/ns, 6.591 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.48     | 151.48     | 151.48     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03926    | 0.03926    | 0.03926    |   0.0 |  0.03
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.18976    | 0.18976    | 0.18976    |   0.0 |  0.13
Other   |            | 0.01865    |            |       |  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:      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 = 292.82260125976, Press = -2.23268766005503
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    292.16633    292.16633     44161.45     44161.45   -1062.4199   -1062.4199 
   15000   -17491.079   -17491.079   -17644.358   -17644.358    296.52896    296.52896     44141.07     44141.07   -27.016577   -27.016577 
Loop time of 146.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.661 hours/ns, 6.832 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.15     | 146.15     | 146.15     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04948    | 0.04948    | 0.04948    |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.16265    | 0.16265    | 0.16265    |   0.0 |  0.11
Other   |            | 0.01839    |            |       |  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 = 292.950940897663, Press = -0.814933255424205
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    296.52896    296.52896     44141.07     44141.07   -27.016577   -27.016577 
   16000   -17498.063   -17498.063   -17650.199   -17650.199     294.3185     294.3185    44116.907    44116.907    390.49082    390.49082 
Loop time of 146.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.697 hours/ns, 6.825 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.27     | 146.27     | 146.27     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039144   | 0.039144   | 0.039144   |   0.0 |  0.03
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.18207    | 0.18207    | 0.18207    |   0.0 |  0.12
Other   |            | 0.01858    |            |       |  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 = 293.09829753668, Press = -0.358268076929985
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     294.3185     294.3185    44116.907    44116.907    390.49082    390.49082 
   17000   -17492.765   -17492.765   -17644.552   -17644.552    293.64129    293.64129     44084.19     44084.19    2233.6182    2233.6182 
Loop time of 149.584 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.551 hours/ns, 6.685 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.31     | 149.31     | 149.31     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039356   | 0.039356   | 0.039356   |   0.0 |  0.03
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.21573    | 0.21573    | 0.21573    |   0.0 |  0.14
Other   |            | 0.01845    |            |       |  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 = 293.16217065406, Press = 0.733782678216798
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    293.64129    293.64129     44084.19     44084.19    2233.6182    2233.6182 
   18000   -17495.554   -17495.554   -17648.789   -17648.789    296.44472    296.44472    44071.777    44071.777    2332.9273    2332.9273 
Loop time of 152.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.256 hours/ns, 6.574 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.82     | 151.82     | 151.82     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039316   | 0.039316   | 0.039316   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24662    | 0.24662    | 0.24662    |   0.0 |  0.16
Other   |            | 0.02041    |            |       |  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 = 293.173914899822, Press = 4.09471693497593
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   -17495.554   -17495.554   -17648.789   -17648.789    296.44472    296.44472    44071.777    44071.777    2332.9273    2332.9273 
   19000   -17491.321   -17491.321   -17646.739   -17646.739    300.66672    300.66672    44131.002    44131.002    112.40333    112.40333 
Loop time of 151.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.131 hours/ns, 6.593 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.31     | 151.31     | 151.31     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060396   | 0.060396   | 0.060396   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28245    | 0.28245    | 0.28245    |   0.0 |  0.19
Other   |            | 0.01869    |            |       |  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 = 293.212233189348, Press = 4.42361254483081
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   -17491.321   -17491.321   -17646.739   -17646.739    300.66672    300.66672    44131.002    44131.002    112.40333    112.40333 
   20000   -17495.809   -17495.809   -17644.338   -17644.338    287.33889    287.33889     44142.39     44142.39   -201.60304   -201.60304 
Loop time of 147.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.940 hours/ns, 6.785 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    | 147.14     | 147.14     | 147.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039836   | 0.039836   | 0.039836   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16342    | 0.16342    | 0.16342    |   0.0 |  0.11
Other   |            | 0.03854    |            |       |  0.03

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 = 293.275504146296, Press = 2.48736914355177
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   -17495.809   -17495.809   -17644.338   -17644.338    287.33889    287.33889     44142.39     44142.39   -201.60304   -201.60304 
   21000    -17494.83    -17494.83   -17647.398   -17647.398    295.15404    295.15404    44150.454    44150.454   -798.10269   -798.10269 
Loop time of 151.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.054 hours/ns, 6.605 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    | 151.15     | 151.15     | 151.15     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039685   | 0.039685   | 0.039685   |   0.0 |  0.03
Output  | 6.16e-05   | 6.16e-05   | 6.16e-05   |   0.0 |  0.00
Modify  | 0.18255    | 0.18255    | 0.18255    |   0.0 |  0.12
Other   |            | 0.01853    |            |       |  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 = 293.292210558335, Press = 0.85492858989595
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    -17494.83    -17494.83   -17647.398   -17647.398    295.15404    295.15404    44150.454    44150.454   -798.10269   -798.10269 
   22000   -17495.505   -17495.505   -17647.001   -17647.001    293.07925    293.07925    44136.636    44136.636   -214.09447   -214.09447 
Loop time of 146.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.830 hours/ns, 6.803 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.74     | 146.74     | 146.74     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038907   | 0.038907   | 0.038907   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.18293    | 0.18293    | 0.18293    |   0.0 |  0.12
Other   |            | 0.02857    |            |       |  0.02

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
44134.2783016611

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0