# 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 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
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 (36.133156 36.133156 36.133156)
  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 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47175.629    47175.629    3430.8868    3430.8868 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7395   -2367.7395 
Loop time of 89.2414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.789 hours/ns, 11.206 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.982     | 88.982     | 88.982     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038848   | 0.038848   | 0.038848   |   0.0 |  0.04
Output  | 6.51e-05   | 6.51e-05   | 6.51e-05   |   0.0 |  0.00
Modify  | 0.20092    | 0.20092    | 0.20092    |   0.0 |  0.23
Other   |            | 0.01941    |            |       |  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) = 5.370 | 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 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7395   -2367.7395 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62946    142.62946 
Loop time of 84.4936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.470 hours/ns, 11.835 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.215     | 84.215     | 84.215     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038946   | 0.038946   | 0.038946   |   0.0 |  0.05
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.22026    | 0.22026    | 0.22026    |   0.0 |  0.26
Other   |            | 0.01932    |            |       |  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:      439196.0 ave      439196 max      439196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439196
Ave neighs/atom = 109.79900
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) = 5.370 | 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 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62946    142.62946 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16498   -746.16498 
Loop time of 84.0863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.357 hours/ns, 11.893 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.732     | 83.732     | 83.732     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1132     | 0.1132     | 0.1132     |   0.0 |  0.13
Output  | 5.22e-05   | 5.22e-05   | 5.22e-05   |   0.0 |  0.00
Modify  | 0.22172    | 0.22172    | 0.22172    |   0.0 |  0.26
Other   |            | 0.0194     |            |       |  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:      442698.0 ave      442698 max      442698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442698
Ave neighs/atom = 110.67450
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) = 5.370 | 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 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16498   -746.16498 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49589   -455.49589 
Loop time of 85.2474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.680 hours/ns, 11.731 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    | 84.986     | 84.986     | 84.986     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038719   | 0.038719   | 0.038719   |   0.0 |  0.05
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.20298    | 0.20298    | 0.20298    |   0.0 |  0.24
Other   |            | 0.01924    |            |       |  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:      441522.0 ave      441522 max      441522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441522
Ave neighs/atom = 110.38050
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) = 5.370 | 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 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49589   -455.49589 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72244    284.72244    47898.374    47898.374    826.36685    826.36685 
Loop time of 83.7857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.031 ns/day, 23.274 hours/ns, 11.935 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.538     | 83.538     | 83.538     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059808   | 0.059808   | 0.059808   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16841    | 0.16841    | 0.16841    |   0.0 |  0.20
Other   |            | 0.01923    |            |       |  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:      441398.0 ave      441398 max      441398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441398
Ave neighs/atom = 110.34950
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 = 293.810509631598, Press = 334.948759626948
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72244    284.72244    47898.374    47898.374    826.36685    826.36685 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439   -939.92931   -939.92931 
Loop time of 81.6143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.059 ns/day, 22.671 hours/ns, 12.253 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.372     | 81.372     | 81.372     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040529   | 0.040529   | 0.040529   |   0.0 |  0.05
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.21
Other   |            | 0.03174    |            |       |  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:      443310.0 ave      443310 max      443310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443310
Ave neighs/atom = 110.82750
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 = 292.542087590559, Press = -15.9123500120825
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439   -939.92931   -939.92931 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52613    289.52613    47858.292    47858.292    1789.3881    1789.3881 
Loop time of 84.1298 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.369 hours/ns, 11.886 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.856     | 83.856     | 83.856     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038733   | 0.038733   | 0.038733   |   0.0 |  0.05
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.21552    | 0.21552    | 0.21552    |   0.0 |  0.26
Other   |            | 0.01902    |            |       |  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:      440858.0 ave      440858 max      440858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440858
Ave neighs/atom = 110.21450
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 = 292.973492038775, Press = 30.9873020618658
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52613    289.52613    47858.292    47858.292    1789.3881    1789.3881 
    8000   -13858.608   -13858.608   -14007.995   -14007.995    289.00049    289.00049    47971.786    47971.786   -1397.5391   -1397.5391 
Loop time of 80.9282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.480 hours/ns, 12.357 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.683     | 80.683     | 80.683     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038277   | 0.038277   | 0.038277   |   0.0 |  0.05
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.18778    | 0.18778    | 0.18778    |   0.0 |  0.23
Other   |            | 0.0189     |            |       |  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:      444386.0 ave      444386 max      444386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 444386
Ave neighs/atom = 111.09650
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 = 293.062142336375, Press = -12.2121029518564
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -13858.608   -13858.608   -14007.995   -14007.995    289.00049    289.00049    47971.786    47971.786   -1397.5391   -1397.5391 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3222    1019.3222 
Loop time of 84.5865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.496 hours/ns, 11.822 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.34      | 84.34      | 84.34      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039101   | 0.039101   | 0.039101   |   0.0 |  0.05
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.18763    | 0.18763    | 0.18763    |   0.0 |  0.22
Other   |            | 0.01953    |            |       |  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:      440806.0 ave      440806 max      440806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440806
Ave neighs/atom = 110.20150
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 = 292.743708619636, Press = 11.5910056768835
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3222    1019.3222 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10436    289.10436    47922.369    47922.369    94.838354    94.838354 
Loop time of 82.0999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.806 hours/ns, 12.180 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.778     | 81.778     | 81.778     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074786   | 0.074786   | 0.074786   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18936    | 0.18936    | 0.18936    |   0.0 |  0.23
Other   |            | 0.05787    |            |       |  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:      442786.0 ave      442786 max      442786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442786
Ave neighs/atom = 110.69650
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 = 292.911949834609, Press = -0.976305958823147
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10436    289.10436    47922.369    47922.369    94.838354    94.838354 
   11000   -13858.434   -13858.434   -14007.174   -14007.174    287.74911    287.74911    47929.494    47929.494   -88.929422   -88.929422 
Loop time of 85.5732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.770 hours/ns, 11.686 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.326     | 85.326     | 85.326     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039541   | 0.039541   | 0.039541   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18898    | 0.18898    | 0.18898    |   0.0 |  0.22
Other   |            | 0.01903    |            |       |  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:      442088.0 ave      442088 max      442088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442088
Ave neighs/atom = 110.52200
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 = 293.236922130295, Press = 3.67591239605318
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -13858.434   -13858.434   -14007.174   -14007.174    287.74911    287.74911    47929.494    47929.494   -88.929422   -88.929422 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36564    294.36564    47909.753    47909.753    638.59762    638.59762 
Loop time of 85.9809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.005 ns/day, 23.884 hours/ns, 11.630 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    | 85.695     | 85.695     | 85.695     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058889   | 0.058889   | 0.058889   |   0.0 |  0.07
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.20825    | 0.20825    | 0.20825    |   0.0 |  0.24
Other   |            | 0.01922    |            |       |  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:      442314.0 ave      442314 max      442314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442314
Ave neighs/atom = 110.57850
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 = 293.033825173379, Press = -0.697667562880054
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36564    294.36564    47909.753    47909.753    638.59762    638.59762 
   13000   -13859.425   -13859.425    -14009.66    -14009.66    290.64118    290.64118    47968.386    47968.386    -1362.319    -1362.319 
Loop time of 85.5337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.759 hours/ns, 11.691 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    | 85.306     | 85.306     | 85.306     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038265   | 0.038265   | 0.038265   |   0.0 |  0.04
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.16961    | 0.16961    | 0.16961    |   0.0 |  0.20
Other   |            | 0.01928    |            |       |  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:      442576.0 ave      442576 max      442576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442576
Ave neighs/atom = 110.64400
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 = 292.981598713936, Press = 0.913670589833651
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -13859.425   -13859.425    -14009.66    -14009.66    290.64118    290.64118    47968.386    47968.386    -1362.319    -1362.319 
   14000   -13856.538   -13856.538   -14006.477   -14006.477    290.06778    290.06778      47874.4      47874.4    1695.5182    1695.5182 
Loop time of 82.3618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.878 hours/ns, 12.142 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.056     | 82.056     | 82.056     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038182   | 0.038182   | 0.038182   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24679    | 0.24679    | 0.24679    |   0.0 |  0.30
Other   |            | 0.02052    |            |       |  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:      440570.0 ave      440570 max      440570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440570
Ave neighs/atom = 110.14250
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 = 292.933886137743, Press = 3.07443279575176
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000   -13856.538   -13856.538   -14006.477   -14006.477    290.06778    290.06778      47874.4      47874.4    1695.5182    1695.5182 
   15000   -13861.269   -13861.269   -14010.731   -14010.731    289.14356    289.14356    47983.181    47983.181    -1953.928    -1953.928 
Loop time of 82.1028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.806 hours/ns, 12.180 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    | 81.811     | 81.811     | 81.811     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038249   | 0.038249   | 0.038249   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.23493    | 0.23493    | 0.23493    |   0.0 |  0.29
Other   |            | 0.01898    |            |       |  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:      443758.0 ave      443758 max      443758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443758
Ave neighs/atom = 110.93950
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 = 292.769147517673, Press = -1.42598201392814
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -13861.269   -13861.269   -14010.731   -14010.731    289.14356    289.14356    47983.181    47983.181    -1953.928    -1953.928 
   16000   -13851.701   -13851.701   -14004.742   -14004.742      296.069      296.069    47878.072    47878.072    1868.4167    1868.4167 
Loop time of 83.6863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.246 hours/ns, 11.949 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    | 83.392     | 83.392     | 83.392     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078656   | 0.078656   | 0.078656   |   0.0 |  0.09
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.19593    | 0.19593    | 0.19593    |   0.0 |  0.23
Other   |            | 0.01944    |            |       |  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:      440282.0 ave      440282 max      440282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440282
Ave neighs/atom = 110.07050
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 = 292.820769503056, Press = 3.3635820430651
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -13851.701   -13851.701   -14004.742   -14004.742      296.069      296.069    47878.072    47878.072    1868.4167    1868.4167 
   17000   -13858.206   -13858.206   -14010.155   -14010.155    293.95512    293.95512    47936.933    47936.933   -458.06157   -458.06157 
Loop time of 86.4083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.002 hours/ns, 11.573 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.163     | 86.163     | 86.163     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058953   | 0.058953   | 0.058953   |   0.0 |  0.07
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.19
Other   |            | 0.01895    |            |       |  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:      443288.0 ave      443288 max      443288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443288
Ave neighs/atom = 110.82200
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 = 292.992695563189, Press = -0.529119901400807
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000   -13858.206   -13858.206   -14010.155   -14010.155    293.95512    293.95512    47936.933    47936.933   -458.06157   -458.06157 
   18000   -13850.535   -13850.535   -14004.787   -14004.787    298.41226    298.41226    47931.843    47931.843    284.12165    284.12165 
Loop time of 82.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.868 hours/ns, 12.147 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    | 82.06      | 82.06      | 82.06      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058724   | 0.058724   | 0.058724   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18705    | 0.18705    | 0.18705    |   0.0 |  0.23
Other   |            | 0.01915    |            |       |  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:      441808.0 ave      441808 max      441808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441808
Ave neighs/atom = 110.45200
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 = 293.073989442922, Press = 1.64535817400718
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000   -13850.535   -13850.535   -14004.787   -14004.787    298.41226    298.41226    47931.843    47931.843    284.12165    284.12165 
   19000   -13859.881   -13859.881   -14009.379   -14009.379    289.21327    289.21327    47945.762    47945.762   -657.26268   -657.26268 
Loop time of 86.5758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.998 ns/day, 24.049 hours/ns, 11.551 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.291     | 86.291     | 86.291     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038333   | 0.038333   | 0.038333   |   0.0 |  0.04
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.22764    | 0.22764    | 0.22764    |   0.0 |  0.26
Other   |            | 0.01921    |            |       |  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:      441952.0 ave      441952 max      441952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441952
Ave neighs/atom = 110.48800
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 = 293.156576566997, Press = 0.731487805384488
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000   -13859.881   -13859.881   -14009.379   -14009.379    289.21327    289.21327    47945.762    47945.762   -657.26268   -657.26268 
   20000   -13853.327   -13853.327   -14006.206   -14006.206     295.7549     295.7549    47894.635    47894.635    1178.7932    1178.7932 
Loop time of 85.6282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.786 hours/ns, 11.678 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.362     | 85.362     | 85.362     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038571   | 0.038571   | 0.038571   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20794    | 0.20794    | 0.20794    |   0.0 |  0.24
Other   |            | 0.01937    |            |       |  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:      441826.0 ave      441826 max      441826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441826
Ave neighs/atom = 110.45650
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 = 293.195245777679, Press = 2.68980015670173
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -13853.327   -13853.327   -14006.206   -14006.206     295.7549     295.7549    47894.635    47894.635    1178.7932    1178.7932 
   21000   -13856.172   -13856.172   -14007.412   -14007.412    292.58354    292.58354    47970.394    47970.394   -1204.2044   -1204.2044 
Loop time of 81.7438 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.057 ns/day, 22.707 hours/ns, 12.233 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.496     | 81.496     | 81.496     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038293   | 0.038293   | 0.038293   |   0.0 |  0.05
Output  | 6.2e-05    | 6.2e-05    | 6.2e-05    |   0.0 |  0.00
Modify  | 0.19012    | 0.19012    | 0.19012    |   0.0 |  0.23
Other   |            | 0.019      |            |       |  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:      443254.0 ave      443254 max      443254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 443254
Ave neighs/atom = 110.81350
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 = 293.221317873714, Press = -1.44243380361172
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -13856.172   -13856.172   -14007.412   -14007.412    292.58354    292.58354    47970.394    47970.394   -1204.2044   -1204.2044 
   22000   -13860.333   -13860.333   -14010.793   -14010.793    291.07498    291.07498    47870.827    47870.827    1231.0199    1231.0199 
Loop time of 77.5901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.336     | 77.336     | 77.336     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03851    | 0.03851    | 0.03851    |   0.0 |  0.05
Output  | 5e-05      | 5e-05      | 5e-05      |   0.0 |  0.00
Modify  | 0.19641    | 0.19641    | 0.19641    |   0.0 |  0.25
Other   |            | 0.01898    |            |       |  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:      440508.0 ave      440508 max      440508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440508
Ave neighs/atom = 110.12700
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 = 293.189533239143, Press = 3.29637766810624
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000   -13860.333   -13860.333   -14010.793   -14010.793    291.07498    291.07498    47870.827    47870.827    1231.0199    1231.0199 
   23000   -13856.085   -13856.085   -14006.533   -14006.533    291.05174    291.05174     47952.56     47952.56   -611.92275   -611.92275 
Loop time of 79.3295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.086     | 79.086     | 79.086     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038328   | 0.038328   | 0.038328   |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.18602    | 0.18602    | 0.18602    |   0.0 |  0.23
Other   |            | 0.01903    |            |       |  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:      444152.0 ave      444152 max      444152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 444152
Ave neighs/atom = 111.03800
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 = 293.214558241805, Press = -1.40342143412551
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000   -13856.085   -13856.085   -14006.533   -14006.533    291.05174    291.05174     47952.56     47952.56   -611.92275   -611.92275 
   24000   -13852.134   -13852.134   -14004.744   -14004.744    295.23389    295.23389    47917.766    47917.766    634.96799    634.96799 
Loop time of 77.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.115 ns/day, 21.524 hours/ns, 12.905 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.244     | 77.244     | 77.244     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038969   | 0.038969   | 0.038969   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.1851     | 0.1851     | 0.1851     |   0.0 |  0.24
Other   |            | 0.01935    |            |       |  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:      441236.0 ave      441236 max      441236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441236
Ave neighs/atom = 110.30900
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 = 293.201204388542, Press = 1.26004376888561
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000   -13852.134   -13852.134   -14004.744   -14004.744    295.23389    295.23389    47917.766    47917.766    634.96799    634.96799 
   25000   -13858.519   -13858.519   -14010.257   -14010.257    293.54659    293.54659    47926.339    47926.339   -236.95244   -236.95244 
Loop time of 77.4769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.115 ns/day, 21.521 hours/ns, 12.907 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.233     | 77.233     | 77.233     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038509   | 0.038509   | 0.038509   |   0.0 |  0.05
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.18655    | 0.18655    | 0.18655    |   0.0 |  0.24
Other   |            | 0.01926    |            |       |  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:      442442.0 ave      442442 max      442442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442442
Ave neighs/atom = 110.61050
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
47924.891423361

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0