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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.491938583552837*${_u_distance}
variable latticeconst_converted equal 3.491938583552837*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49193858355284
Lattice spacing in x,y,z = 3.49194 3.49194 3.49194
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9194 34.9194 34.9194)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452042 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001
pair_coeff    * * Ni
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 42579.4247792531    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42579.4247792531*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42579.4247792531 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85342
  ghost atom cutoff = 6.85342
  binsize = 3.42671, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17611.665   -17611.665   -17773.536   -17773.536       313.15       313.15    42579.425    42579.425    4060.5111    4060.5111 
    1000   -17436.046   -17436.046   -17601.341   -17601.341    319.77351    319.77351    43190.367    43190.367   -213.20387   -213.20387 
Loop time of 71.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.825 hours/ns, 14.012 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.734     | 70.734     | 70.734     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43508    | 0.43508    | 0.43508    |   0.0 |  0.61
Other   |            | 0.07982    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17436.046   -17436.046   -17601.341   -17601.341    319.77351    319.77351    43190.367    43190.367   -213.20387   -213.20387 
    2000   -17450.352   -17450.352   -17608.433   -17608.433    305.81799    305.81799    43178.711    43178.711   -764.25393   -764.25393 
Loop time of 76.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.132 hours/ns, 13.145 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.53      | 75.53      | 75.53      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059156   | 0.059156   | 0.059156   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.40458    | 0.40458    | 0.40458    |   0.0 |  0.53
Other   |            | 0.07975    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536768 ave 536768 max 536768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536768
Ave neighs/atom = 134.192
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17450.352   -17450.352   -17608.433   -17608.433    305.81799    305.81799    43178.711    43178.711   -764.25393   -764.25393 
    3000   -17445.892   -17445.892   -17610.921   -17610.921    319.25845    319.25845    43149.491    43149.491    383.13512    383.13512 
Loop time of 74.0455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.568 hours/ns, 13.505 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.451     | 73.451     | 73.451     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09922    | 0.09922    | 0.09922    |   0.0 |  0.13
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.43589    | 0.43589    | 0.43589    |   0.0 |  0.59
Other   |            | 0.05977    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536676 ave 536676 max 536676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536676
Ave neighs/atom = 134.169
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17445.892   -17445.892   -17610.921   -17610.921    319.25845    319.25845    43149.491    43149.491    383.13512    383.13512 
    4000    -17443.97    -17443.97   -17605.922   -17605.922    313.30663    313.30663    43159.862    43159.862    391.23441    391.23441 
Loop time of 72.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.207 hours/ns, 13.747 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.155     | 72.155     | 72.155     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08006    | 0.08006    | 0.08006    |   0.0 |  0.11
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38969    | 0.38969    | 0.38969    |   0.0 |  0.54
Other   |            | 0.1197     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536622 ave 536622 max 536622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536622
Ave neighs/atom = 134.155
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17443.97    -17443.97   -17605.922   -17605.922    313.30663    313.30663    43159.862    43159.862    391.23441    391.23441 
    5000   -17447.348   -17447.348   -17604.765   -17604.765    304.53499    304.53499    43189.951    43189.951   -795.52536   -795.52536 
Loop time of 73.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.131     | 73.131     | 73.131     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09927    | 0.09927    | 0.09927    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44622    | 0.44622    | 0.44622    |   0.0 |  0.61
Other   |            | 0.05942    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536720 ave 536720 max 536720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536720
Ave neighs/atom = 134.18
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 = 312.420593337369, Press = -155.41438185396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17447.348   -17447.348   -17604.765   -17604.765    304.53499    304.53499    43189.951    43189.951   -795.52536   -795.52536 
    6000   -17443.517   -17443.517   -17607.317   -17607.317    316.88339    316.88339    43194.053    43194.053   -1126.2085   -1126.2085 
Loop time of 83.7382 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.261 hours/ns, 11.942 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.101     | 83.101     | 83.101     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099669   | 0.099669   | 0.099669   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49837    | 0.49837    | 0.49837    |   0.0 |  0.60
Other   |            | 0.03965    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536638 ave 536638 max 536638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536638
Ave neighs/atom = 134.16
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 = 312.738568696982, Press = 42.9353925891375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17443.517   -17443.517   -17607.317   -17607.317    316.88339    316.88339    43194.053    43194.053   -1126.2085   -1126.2085 
    7000   -17449.158   -17449.158   -17607.858   -17607.858    307.01667    307.01667    43095.026    43095.026     2743.259     2743.259 
Loop time of 83.3519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.153 hours/ns, 11.997 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.655     | 82.655     | 82.655     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13864    | 0.13864    | 0.13864    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53904    | 0.53904    | 0.53904    |   0.0 |  0.65
Other   |            | 0.01931    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536668 ave 536668 max 536668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536668
Ave neighs/atom = 134.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.127136454092, Press = 21.6674355062652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17449.158   -17449.158   -17607.858   -17607.858    307.01667    307.01667    43095.026    43095.026     2743.259     2743.259 
    8000   -17445.099   -17445.099   -17609.147   -17609.147    317.36128    317.36128    43145.179    43145.179    725.16706    725.16706 
Loop time of 83.8575 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.294 hours/ns, 11.925 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.333     | 83.333     | 83.333     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059018   | 0.059018   | 0.059018   |   0.0 |  0.07
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.44606    | 0.44606    | 0.44606    |   0.0 |  0.53
Other   |            | 0.01926    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536834 ave 536834 max 536834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536834
Ave neighs/atom = 134.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.069372066299, Press = -14.9419081979031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17445.099   -17445.099   -17609.147   -17609.147    317.36128    317.36128    43145.179    43145.179    725.16706    725.16706 
    9000   -17443.068   -17443.068    -17607.41    -17607.41    317.93054    317.93054    43201.256    43201.256   -1382.2757   -1382.2757 
Loop time of 83.3605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.156 hours/ns, 11.996 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.587     | 82.587     | 82.587     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16001    | 0.16001    | 0.16001    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55401    | 0.55401    | 0.55401    |   0.0 |  0.66
Other   |            | 0.05955    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536696 ave 536696 max 536696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536696
Ave neighs/atom = 134.174
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 = 312.994544539527, Press = -4.86122700150088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17443.068   -17443.068    -17607.41    -17607.41    317.93054    317.93054    43201.256    43201.256   -1382.2757   -1382.2757 
   10000   -17444.549   -17444.549   -17606.712   -17606.712    313.71413    313.71413    43180.202    43180.202   -574.76047   -574.76047 
Loop time of 83.5736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.215 hours/ns, 11.966 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.954     | 82.954     | 82.954     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2396     | 0.2396     | 0.2396     |   0.0 |  0.29
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36082    | 0.36082    | 0.36082    |   0.0 |  0.43
Other   |            | 0.01952    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536632 ave 536632 max 536632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536632
Ave neighs/atom = 134.158
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 = 312.966596356809, Press = 5.06945448772088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17444.549   -17444.549   -17606.712   -17606.712    313.71413    313.71413    43180.202    43180.202   -574.76047   -574.76047 
   11000   -17440.191   -17440.191   -17602.207   -17602.207    313.43124    313.43124    43153.032    43153.032    1156.7084    1156.7084 
Loop time of 81.0821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.066 ns/day, 22.523 hours/ns, 12.333 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.463     | 80.463     | 80.463     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038936   | 0.038936   | 0.038936   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50032    | 0.50032    | 0.50032    |   0.0 |  0.62
Other   |            | 0.0796     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536608 ave 536608 max 536608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536608
Ave neighs/atom = 134.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.058920711242, Press = 2.64781313921279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17440.191   -17440.191   -17602.207   -17602.207    313.43124    313.43124    43153.032    43153.032    1156.7084    1156.7084 
   12000   -17446.231   -17446.231   -17607.856   -17607.856    312.67433    312.67433    43135.012    43135.012    1253.4131    1253.4131 
Loop time of 80.8519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.459 hours/ns, 12.368 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.283     | 80.283     | 80.283     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079207   | 0.079207   | 0.079207   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40959    | 0.40959    | 0.40959    |   0.0 |  0.51
Other   |            | 0.07966    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536742 ave 536742 max 536742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536742
Ave neighs/atom = 134.185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.29767865323, Press = -4.49257390499086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17446.231   -17446.231   -17607.856   -17607.856    312.67433    312.67433    43135.012    43135.012    1253.4131    1253.4131 
   13000   -17443.935   -17443.935   -17606.323   -17606.323    314.14958    314.14958    43235.811    43235.811   -2727.5622   -2727.5622 
Loop time of 83.5368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.205 hours/ns, 11.971 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.877     | 82.877     | 82.877     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1195     | 0.1195     | 0.1195     |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44038    | 0.44038    | 0.44038    |   0.0 |  0.53
Other   |            | 0.09965    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536636 ave 536636 max 536636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536636
Ave neighs/atom = 134.159
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.304620077196, Press = -7.75308022913658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17443.935   -17443.935   -17606.323   -17606.323    314.14958    314.14958    43235.811    43235.811   -2727.5622   -2727.5622 
   14000    -17446.87    -17446.87   -17605.212   -17605.212    306.32238    306.32238    43193.893    43193.893   -1068.2425   -1068.2425 
Loop time of 80.3784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.075 ns/day, 22.327 hours/ns, 12.441 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.789     | 79.789     | 79.789     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1399     | 0.1399     | 0.1399     |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39017    | 0.39017    | 0.39017    |   0.0 |  0.49
Other   |            | 0.05974    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536610 ave 536610 max 536610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536610
Ave neighs/atom = 134.153
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.244269109901, Press = 5.58972544821358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17446.87    -17446.87   -17605.212   -17605.212    306.32238    306.32238    43193.893    43193.893   -1068.2425   -1068.2425 
   15000   -17442.124   -17442.124   -17608.109   -17608.109    321.11012    321.11012    43147.981    43147.981    712.95262    712.95262 
Loop time of 78.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.921 hours/ns, 12.672 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.428     | 78.428     | 78.428     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11964    | 0.11964    | 0.11964    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31824    | 0.31824    | 0.31824    |   0.0 |  0.40
Other   |            | 0.04939    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536730 ave 536730 max 536730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536730
Ave neighs/atom = 134.183
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382052356406, Press = 2.33280065053171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17442.124   -17442.124   -17608.109   -17608.109    321.11012    321.11012    43147.981    43147.981    712.95262    712.95262 
   16000   -17450.146   -17450.146   -17609.645   -17609.645    308.56076    308.56076    43139.205    43139.205    756.51925    756.51925 
Loop time of 79.3411 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.65      | 78.65      | 78.65      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12022    | 0.12022    | 0.12022    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49118    | 0.49118    | 0.49118    |   0.0 |  0.62
Other   |            | 0.07995    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536748 ave 536748 max 536748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536748
Ave neighs/atom = 134.187
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.362642603022, Press = -1.75962302496344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17450.146   -17450.146   -17609.645   -17609.645    308.56076    308.56076    43139.205    43139.205    756.51925    756.51925 
   17000   -17445.406   -17445.406   -17608.644   -17608.644    315.79536    315.79536    43195.419    43195.419   -1351.4464   -1351.4464 
Loop time of 76.0102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.137 ns/day, 21.114 hours/ns, 13.156 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.482     | 75.482     | 75.482     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049479   | 0.049479   | 0.049479   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41962    | 0.41962    | 0.41962    |   0.0 |  0.55
Other   |            | 0.05951    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536734 ave 536734 max 536734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536734
Ave neighs/atom = 134.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.193933682928, Press = -2.75501086270351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17445.406   -17445.406   -17608.644   -17608.644    315.79536    315.79536    43195.419    43195.419   -1351.4464   -1351.4464 
   18000   -17450.615   -17450.615   -17609.834   -17609.834     308.0204     308.0204    43218.691    43218.691   -2567.8567   -2567.8567 
Loop time of 77.1773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.120 ns/day, 21.438 hours/ns, 12.957 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.588     | 76.588     | 76.588     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45024    | 0.45024    | 0.45024    |   0.0 |  0.58
Other   |            | 0.01955    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536632 ave 536632 max 536632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536632
Ave neighs/atom = 134.158
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.143158258775, Press = 5.36880162520983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17450.615   -17450.615   -17609.834   -17609.834     308.0204     308.0204    43218.691    43218.691   -2567.8567   -2567.8567 
   19000   -17442.818   -17442.818   -17605.996   -17605.996    315.67956    315.67956    43123.116    43123.116    1931.5806    1931.5806 
Loop time of 77.0193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.394 hours/ns, 12.984 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.281     | 76.281     | 76.281     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18018    | 0.18018    | 0.18018    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47838    | 0.47838    | 0.47838    |   0.0 |  0.62
Other   |            | 0.07971    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536640 ave 536640 max 536640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536640
Ave neighs/atom = 134.16
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 = 312.999850306965, Press = 5.76218359955371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17442.818   -17442.818   -17605.996   -17605.996    315.67956    315.67956    43123.116    43123.116    1931.5806    1931.5806 
   20000   -17446.866   -17446.866   -17608.043   -17608.043    311.80789    311.80789    43118.151    43118.151    1825.9795    1825.9795 
Loop time of 74.0544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.571 hours/ns, 13.504 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.575     | 73.575     | 73.575     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07941    | 0.07941    | 0.07941    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36039    | 0.36039    | 0.36039    |   0.0 |  0.49
Other   |            | 0.03956    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536766 ave 536766 max 536766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536766
Ave neighs/atom = 134.191
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.030855493042, Press = -0.775263834283657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17446.866   -17446.866   -17608.043   -17608.043    311.80789    311.80789    43118.151    43118.151    1825.9795    1825.9795 
   21000   -17442.093   -17442.093   -17607.638   -17607.638    320.25792    320.25792        43186        43186   -781.20195   -781.20195 
Loop time of 72.3873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.108 hours/ns, 13.815 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.917     | 71.917     | 71.917     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12198    | 0.12198    | 0.12198    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26868    | 0.26868    | 0.26868    |   0.0 |  0.37
Other   |            | 0.07965    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536740 ave 536740 max 536740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536740
Ave neighs/atom = 134.185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.138242603016, Press = -2.34982657765344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17442.093   -17442.093   -17607.638   -17607.638    320.25792    320.25792        43186        43186   -781.20195   -781.20195 
   22000   -17447.547   -17447.547   -17610.436   -17610.436    315.11877    315.11877    43199.153    43199.153   -1762.3922   -1762.3922 
Loop time of 71.6622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.906 hours/ns, 13.954 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.223     | 71.223     | 71.223     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099983   | 0.099983   | 0.099983   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32005    | 0.32005    | 0.32005    |   0.0 |  0.45
Other   |            | 0.01956    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536640 ave 536640 max 536640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536640
Ave neighs/atom = 134.16
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.228842983436, Press = 0.668413479463059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17447.547   -17447.547   -17610.436   -17610.436    315.11877    315.11877    43199.153    43199.153   -1762.3922   -1762.3922 
   23000   -17446.693   -17446.693   -17608.111   -17608.111     312.2745     312.2745    43151.014    43151.014    539.09303    539.09303 
Loop time of 72.2657 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.074 hours/ns, 13.838 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.725     | 71.725     | 71.725     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3789     | 0.3789     | 0.3789     |   0.0 |  0.52
Other   |            | 0.03945    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536634 ave 536634 max 536634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536634
Ave neighs/atom = 134.159
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.244963972516, Press = 2.76510196885271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17446.693   -17446.693   -17608.111   -17608.111     312.2745     312.2745    43151.014    43151.014    539.09303    539.09303 
   24000   -17446.232   -17446.232   -17610.146   -17610.146    317.10242    317.10242    43126.464    43126.464    1319.3424    1319.3424 
Loop time of 71.2865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.802 hours/ns, 14.028 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.726     | 70.726     | 70.726     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10022    | 0.10022    | 0.10022    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40484    | 0.40484    | 0.40484    |   0.0 |  0.57
Other   |            | 0.05561    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536744 ave 536744 max 536744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536744
Ave neighs/atom = 134.186
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43164.9047588529

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0