# 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 3.976400005817414*${_u_distance}
variable latticeconst_converted equal 3.976400005817414*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.97640000581741
Lattice spacing in x,y,z = 3.9764000 3.9764000 3.9764000
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 (39.764000 39.764000 39.764000)
  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 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62873.8706516944    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62873.8706516944*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62873.8706516944 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 = 8.65
  ghost atom cutoff = 8.65
  binsize = 4.325, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21871.143   -21871.143   -22022.675   -22022.675       293.15       293.15    62873.871    62873.871    2574.2641    2574.2641 
    1000   -21705.369   -21705.369   -21856.443   -21856.443    292.26381    292.26381    63420.485    63420.485    4082.3035    4082.3035 
Loop time of 26.3126 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.284 ns/day, 7.309 hours/ns, 38.005 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.908     | 25.908     | 25.908     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11531    | 0.11531    | 0.11531    |   0.0 |  0.44
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.24908    | 0.24908    | 0.24908    |   0.0 |  0.95
Other   |            | 0.04038    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21705.369   -21705.369   -21856.443   -21856.443    292.26381    292.26381    63420.485    63420.485    4082.3035    4082.3035 
    2000    -21715.06    -21715.06   -21871.073   -21871.073    301.81908    301.81908    63458.894    63458.894    943.00217    943.00217 
Loop time of 24.2136 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.568 ns/day, 6.726 hours/ns, 41.299 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.891     | 23.891     | 23.891     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074513   | 0.074513   | 0.074513   |   0.0 |  0.31
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.22726    | 0.22726    | 0.22726    |   0.0 |  0.94
Other   |            | 0.02063    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696722.0 ave      696722 max      696722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696722
Ave neighs/atom = 174.18050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -21715.06    -21715.06   -21871.073   -21871.073    301.81908    301.81908    63458.894    63458.894    943.00217    943.00217 
    3000   -21716.916   -21716.916   -21868.539   -21868.539    293.32552    293.32552    63513.834    63513.834   -952.83235   -952.83235 
Loop time of 20.9737 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.119 ns/day, 5.826 hours/ns, 47.679 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.675     | 20.675     | 20.675     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088871   | 0.088871   | 0.088871   |   0.0 |  0.42
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.18872    | 0.18872    | 0.18872    |   0.0 |  0.90
Other   |            | 0.02082    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698120.0 ave      698120 max      698120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698120
Ave neighs/atom = 174.53000
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21716.916   -21716.916   -21868.539   -21868.539    293.32552    293.32552    63513.834    63513.834   -952.83235   -952.83235 
    4000    -21710.44    -21710.44   -21867.265   -21867.265    303.39036    303.39036    63486.956    63486.956    368.56078    368.56078 
Loop time of 23.2035 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.724 ns/day, 6.445 hours/ns, 43.097 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.939     | 22.939     | 22.939     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057479   | 0.057479   | 0.057479   |   0.0 |  0.25
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.18635    | 0.18635    | 0.18635    |   0.0 |  0.80
Other   |            | 0.02075    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696734.0 ave      696734 max      696734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696734
Ave neighs/atom = 174.18350
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -21710.44    -21710.44   -21867.265   -21867.265    303.39036    303.39036    63486.956    63486.956    368.56078    368.56078 
    5000   -21721.645   -21721.645   -21869.333   -21869.333    285.71176    285.71176      63485.7      63485.7   -19.212967   -19.212967 
Loop time of 22.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.888 ns/day, 6.172 hours/ns, 45.005 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.91      | 21.91      | 21.91      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096601   | 0.096601   | 0.096601   |   0.0 |  0.43
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.19219    | 0.19219    | 0.19219    |   0.0 |  0.86
Other   |            | 0.02113    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697654.0 ave      697654 max      697654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697654
Ave neighs/atom = 174.41350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 290.77578519902, Press = 210.848928529041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21721.645   -21721.645   -21869.333   -21869.333    285.71176    285.71176      63485.7      63485.7   -19.212967   -19.212967 
    6000   -21712.439   -21712.439   -21865.793   -21865.793    296.67369    296.67369    63552.553    63552.553    -1848.333    -1848.333 
Loop time of 21.4036 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.037 ns/day, 5.945 hours/ns, 46.721 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    | 21.091     | 21.091     | 21.091     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096511   | 0.096511   | 0.096511   |   0.0 |  0.45
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19496    | 0.19496    | 0.19496    |   0.0 |  0.91
Other   |            | 0.02097    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697156.0 ave      697156 max      697156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697156
Ave neighs/atom = 174.28900
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 = 292.204404864051, Press = -6.13083840117806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21712.439   -21712.439   -21865.793   -21865.793    296.67369    296.67369    63552.553    63552.553    -1848.333    -1848.333 
    7000   -21718.348   -21718.348   -21867.137   -21867.137    287.84124    287.84124    63502.557    63502.557   -254.18657   -254.18657 
Loop time of 21.7579 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.408     | 21.408     | 21.408     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083249   | 0.083249   | 0.083249   |   0.0 |  0.38
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22601    | 0.22601    | 0.22601    |   0.0 |  1.04
Other   |            | 0.04104    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697074.0 ave      697074 max      697074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697074
Ave neighs/atom = 174.26850
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 = 293.149896904585, Press = 11.6137469380538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21718.348   -21718.348   -21867.137   -21867.137    287.84124    287.84124    63502.557    63502.557   -254.18657   -254.18657 
    8000   -21713.634   -21713.634   -21864.974   -21864.974    292.77712    292.77712    63498.937    63498.937    175.11904    175.11904 
Loop time of 22.6054 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.822 ns/day, 6.279 hours/ns, 44.237 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.344     | 22.344     | 22.344     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059412   | 0.059412   | 0.059412   |   0.0 |  0.26
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.17928    | 0.17928    | 0.17928    |   0.0 |  0.79
Other   |            | 0.02219    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697498.0 ave      697498 max      697498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697498
Ave neighs/atom = 174.37450
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 = 293.146258126105, Press = 0.450097165249984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21713.634   -21713.634   -21864.974   -21864.974    292.77712    292.77712    63498.937    63498.937    175.11904    175.11904 
    9000   -21719.556   -21719.556    -21869.17    -21869.17    289.43929    289.43929    63540.836    63540.836   -1955.5328   -1955.5328 
Loop time of 21.1275 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.089 ns/day, 5.869 hours/ns, 47.332 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.87      | 20.87      | 20.87      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057536   | 0.057536   | 0.057536   |   0.0 |  0.27
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.17896    | 0.17896    | 0.17896    |   0.0 |  0.85
Other   |            | 0.02143    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697068.0 ave      697068 max      697068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697068
Ave neighs/atom = 174.26700
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 = 293.36479631873, Press = 2.71091447512235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21719.556   -21719.556    -21869.17    -21869.17    289.43929    289.43929    63540.836    63540.836   -1955.5328   -1955.5328 
   10000   -21712.123   -21712.123    -21866.57    -21866.57    298.78664    298.78664    63466.504    63466.504    1204.1759    1204.1759 
Loop time of 21.5948 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.001 ns/day, 5.999 hours/ns, 46.307 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.325     | 21.325     | 21.325     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05539    | 0.05539    | 0.05539    |   0.0 |  0.26
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.194      | 0.194      | 0.194      |   0.0 |  0.90
Other   |            | 0.02083    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697184.0 ave      697184 max      697184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697184
Ave neighs/atom = 174.29600
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 = 293.469957250293, Press = -6.94341340003666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21712.123   -21712.123    -21866.57    -21866.57    298.78664    298.78664    63466.504    63466.504    1204.1759    1204.1759 
   11000   -21718.267   -21718.267   -21869.131   -21869.131    291.85651    291.85651    63492.027    63492.027   -101.36424   -101.36424 
Loop time of 22.2079 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.891 ns/day, 6.169 hours/ns, 45.029 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.867     | 21.867     | 21.867     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054871   | 0.054871   | 0.054871   |   0.0 |  0.25
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.24563    | 0.24563    | 0.24563    |   0.0 |  1.11
Other   |            | 0.04062    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697448.0 ave      697448 max      697448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697448
Ave neighs/atom = 174.36200
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 = 293.592375274066, Press = 0.0373252156329338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21718.267   -21718.267   -21869.131   -21869.131    291.85651    291.85651    63492.027    63492.027   -101.36424   -101.36424 
   12000   -21716.123   -21716.123    -21870.28    -21870.28    298.22682    298.22682    63507.324    63507.324   -763.53858   -763.53858 
Loop time of 20.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.274 ns/day, 5.615 hours/ns, 49.467 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.95      | 19.95      | 19.95      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054111   | 0.054111   | 0.054111   |   0.0 |  0.27
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.19111    | 0.19111    | 0.19111    |   0.0 |  0.95
Other   |            | 0.02032    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697696.0 ave      697696 max      697696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697696
Ave neighs/atom = 174.42400
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 = 293.554368298658, Press = -1.13570688039042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21716.123   -21716.123    -21870.28    -21870.28    298.22682    298.22682    63507.324    63507.324   -763.53858   -763.53858 
   13000   -21716.852   -21716.852   -21869.837   -21869.837    295.96047    295.96047    63486.246    63486.246    17.903235    17.903235 
Loop time of 20.9979 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.115 ns/day, 5.833 hours/ns, 47.624 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    | 20.689     | 20.689     | 20.689     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055506   | 0.055506   | 0.055506   |   0.0 |  0.26
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.21303    | 0.21303    | 0.21303    |   0.0 |  1.01
Other   |            | 0.04066    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697654.0 ave      697654 max      697654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697654
Ave neighs/atom = 174.41350
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 = 293.502897483374, Press = 0.0749416964363499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21716.852   -21716.852   -21869.837   -21869.837    295.96047    295.96047    63486.246    63486.246    17.903235    17.903235 
   14000   -21715.335   -21715.335    -21866.42    -21866.42    292.28396    292.28396    63381.038    63381.038    4298.4212    4298.4212 
Loop time of 20.2101 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.275 ns/day, 5.614 hours/ns, 49.480 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.887     | 19.887     | 19.887     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.56
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.18919    | 0.18919    | 0.18919    |   0.0 |  0.94
Other   |            | 0.02       |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697600.0 ave      697600 max      697600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697600
Ave neighs/atom = 174.40000
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 = 293.594056937099, Press = 0.714521470673907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21715.335   -21715.335    -21866.42    -21866.42    292.28396    292.28396    63381.038    63381.038    4298.4212    4298.4212 
   15000   -21720.995   -21720.995   -21868.602   -21868.602    285.55543    285.55543    63487.995    63487.995   -12.885995   -12.885995 
Loop time of 21.1211 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.091 ns/day, 5.867 hours/ns, 47.346 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.825     | 20.825     | 20.825     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068093   | 0.068093   | 0.068093   |   0.0 |  0.32
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.20574    | 0.20574    | 0.20574    |   0.0 |  0.97
Other   |            | 0.02191    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697696.0 ave      697696 max      697696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697696
Ave neighs/atom = 174.42400
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 = 293.415640553843, Press = 0.764658885113435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21720.995   -21720.995   -21868.602   -21868.602    285.55543    285.55543    63487.995    63487.995   -12.885995   -12.885995 
   16000   -21711.442   -21711.442   -21867.082   -21867.082    301.09637    301.09637    63528.246    63528.246   -1068.6986   -1068.6986 
Loop time of 17.7044 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.483 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.457     | 17.457     | 17.457     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053895   | 0.053895   | 0.053895   |   0.0 |  0.30
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.17279    | 0.17279    | 0.17279    |   0.0 |  0.98
Other   |            | 0.02028    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697656.0 ave      697656 max      697656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697656
Ave neighs/atom = 174.41400
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 = 293.436821461482, Press = -1.20931257612396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21711.442   -21711.442   -21867.082   -21867.082    301.09637    301.09637    63528.246    63528.246   -1068.6986   -1068.6986 
   17000   -21719.226   -21719.226   -21868.685   -21868.685    289.13758    289.13758    63493.454    63493.454   -185.41998   -185.41998 
Loop time of 17.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.031 ns/day, 4.771 hours/ns, 58.224 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.935     | 16.935     | 16.935     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052724   | 0.052724   | 0.052724   |   0.0 |  0.31
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.16756    | 0.16756    | 0.16756    |   0.0 |  0.98
Other   |            | 0.0198     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696572.0 ave      696572 max      696572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696572
Ave neighs/atom = 174.14300
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 = 293.441058860671, Press = -3.00478771078749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -21719.226   -21719.226   -21868.685   -21868.685    289.13758    289.13758    63493.454    63493.454   -185.41998   -185.41998 
   18000   -21713.161   -21713.161   -21869.023   -21869.023    301.52652    301.52652     63457.69     63457.69    1205.1021    1205.1021 
Loop time of 16.8292 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.134 ns/day, 4.675 hours/ns, 59.421 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.591     | 16.591     | 16.591     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05234    | 0.05234    | 0.05234    |   0.0 |  0.31
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.16626    | 0.16626    | 0.16626    |   0.0 |  0.99
Other   |            | 0.01965    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697240.0 ave      697240 max      697240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697240
Ave neighs/atom = 174.31000
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 = 293.420037690043, Press = 2.07132248610901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21713.161   -21713.161   -21869.023   -21869.023    301.52652    301.52652     63457.69     63457.69    1205.1021    1205.1021 
   19000   -21715.088   -21715.088   -21867.391   -21867.391    294.63964    294.63964    63524.002    63524.002   -1047.6974   -1047.6974 
Loop time of 16.9131 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.108 ns/day, 4.698 hours/ns, 59.126 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.677     | 16.677     | 16.677     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051707   | 0.051707   | 0.051707   |   0.0 |  0.31
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16432    | 0.16432    | 0.16432    |   0.0 |  0.97
Other   |            | 0.01988    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697240.0 ave      697240 max      697240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697240
Ave neighs/atom = 174.31000
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 = 293.539895997669, Press = -2.35976558200628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21715.088   -21715.088   -21867.391   -21867.391    294.63964    294.63964    63524.002    63524.002   -1047.6974   -1047.6974 
   20000   -21722.911   -21722.911   -21871.696   -21871.696    287.83431    287.83431    63458.115    63458.115    690.43359    690.43359 
Loop time of 16.5106 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.233 ns/day, 4.586 hours/ns, 60.567 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.279     | 16.279     | 16.279     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050781   | 0.050781   | 0.050781   |   0.0 |  0.31
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.16171    | 0.16171    | 0.16171    |   0.0 |  0.98
Other   |            | 0.01902    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697112.0 ave      697112 max      697112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697112
Ave neighs/atom = 174.27800
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 = 293.471695249941, Press = 2.65069110197771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21722.911   -21722.911   -21871.696   -21871.696    287.83431    287.83431    63458.115    63458.115    690.43359    690.43359 
   21000    -21711.96    -21711.96   -21863.929   -21863.929    293.99418    293.99418    63527.803    63527.803   -706.39911   -706.39911 
Loop time of 16.9295 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.104 ns/day, 4.703 hours/ns, 59.069 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.694     | 16.694     | 16.694     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051757   | 0.051757   | 0.051757   |   0.0 |  0.31
Output  | 6.29e-05   | 6.29e-05   | 6.29e-05   |   0.0 |  0.00
Modify  | 0.16439    | 0.16439    | 0.16439    |   0.0 |  0.97
Other   |            | 0.01957    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697534.0 ave      697534 max      697534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697534
Ave neighs/atom = 174.38350
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 = 293.433977029966, Press = 1.11230905875191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -21711.96    -21711.96   -21863.929   -21863.929    293.99418    293.99418    63527.803    63527.803   -706.39911   -706.39911 
   22000   -21717.836   -21717.836   -21867.576   -21867.576     289.6825     289.6825    63501.794    63501.794   -308.63261   -308.63261 
Loop time of 19.5638 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.416 ns/day, 5.434 hours/ns, 51.115 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.298     | 19.298     | 19.298     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059695   | 0.059695   | 0.059695   |   0.0 |  0.31
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18417    | 0.18417    | 0.18417    |   0.0 |  0.94
Other   |            | 0.0223     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696714.0 ave      696714 max      696714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696714
Ave neighs/atom = 174.17850
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 = 293.41172656562, Press = 0.263531716622732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21717.836   -21717.836   -21867.576   -21867.576     289.6825     289.6825    63501.794    63501.794   -308.63261   -308.63261 
   23000   -21718.081   -21718.081   -21869.902   -21869.902    293.70848    293.70848     63502.28     63502.28   -555.54945   -555.54945 
Loop time of 17.4979 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.938 ns/day, 4.861 hours/ns, 57.150 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.253     | 17.253     | 17.253     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053947   | 0.053947   | 0.053947   |   0.0 |  0.31
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.16995    | 0.16995    | 0.16995    |   0.0 |  0.97
Other   |            | 0.0206     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697096.0 ave      697096 max      697096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697096
Ave neighs/atom = 174.27400
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 = 293.425143858442, Press = 0.163128060864034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21718.081   -21718.081   -21869.902   -21869.902    293.70848    293.70848     63502.28     63502.28   -555.54945   -555.54945 
   24000   -21715.825   -21715.825   -21863.122   -21863.122    284.95594    284.95594    63517.805    63517.805    -401.0866    -401.0866 
Loop time of 15.8147 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.463 ns/day, 4.393 hours/ns, 63.232 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.591     | 15.591     | 15.591     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049061   | 0.049061   | 0.049061   |   0.0 |  0.31
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.15605    | 0.15605    | 0.15605    |   0.0 |  0.99
Other   |            | 0.01816    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697068.0 ave      697068 max      697068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697068
Ave neighs/atom = 174.26700
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 = 293.434727821768, Press = -1.55025385834903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -21715.825   -21715.825   -21863.122   -21863.122    284.95594    284.95594    63517.805    63517.805    -401.0866    -401.0866 
   25000   -21719.417   -21719.417   -21868.522   -21868.522    288.45446    288.45446    63501.289    63501.289   -452.33351   -452.33351 
Loop time of 16.1294 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.357 ns/day, 4.480 hours/ns, 61.998 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.904     | 15.904     | 15.904     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049745   | 0.049745   | 0.049745   |   0.0 |  0.31
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.1574     | 0.1574     | 0.1574     |   0.0 |  0.98
Other   |            | 0.01848    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696546.0 ave      696546 max      696546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696546
Ave neighs/atom = 174.13650
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 = 293.383819045054, Press = -1.55173564928939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21719.417   -21719.417   -21868.522   -21868.522    288.45446    288.45446    63501.289    63501.289   -452.33351   -452.33351 
   26000   -21716.504   -21716.504    -21868.44    -21868.44    293.93012    293.93012    63506.585    63506.585    -535.3418    -535.3418 
Loop time of 17.5448 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.925 ns/day, 4.874 hours/ns, 56.997 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.282     | 17.282     | 17.282     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051864   | 0.051864   | 0.051864   |   0.0 |  0.30
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.19162    | 0.19162    | 0.19162    |   0.0 |  1.09
Other   |            | 0.01929    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696580.0 ave      696580 max      696580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696580
Ave neighs/atom = 174.14500
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 = 293.402496598945, Press = 0.363305154132515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -21716.504   -21716.504    -21868.44    -21868.44    293.93012    293.93012    63506.585    63506.585    -535.3418    -535.3418 
   27000   -21716.928   -21716.928   -21868.386   -21868.386    293.00629    293.00629    63468.955    63468.955     825.9296     825.9296 
Loop time of 15.5258 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.565 ns/day, 4.313 hours/ns, 64.409 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.306     | 15.306     | 15.306     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048146   | 0.048146   | 0.048146   |   0.0 |  0.31
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.15337    | 0.15337    | 0.15337    |   0.0 |  0.99
Other   |            | 0.01791    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697056.0 ave      697056 max      697056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697056
Ave neighs/atom = 174.26400
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 = 293.405896771812, Press = 1.42232162135111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -21716.928   -21716.928   -21868.386   -21868.386    293.00629    293.00629    63468.955    63468.955     825.9296     825.9296 
   28000   -21723.209   -21723.209   -21875.124   -21875.124    293.89012    293.89012    63486.492    63486.492   -647.70092   -647.70092 
Loop time of 15.9684 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.411 ns/day, 4.436 hours/ns, 62.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.743     | 15.743     | 15.743     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049638   | 0.049638   | 0.049638   |   0.0 |  0.31
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.15746    | 0.15746    | 0.15746    |   0.0 |  0.99
Other   |            | 0.01848    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697286.0 ave      697286 max      697286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697286
Ave neighs/atom = 174.32150
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 = 293.348381703975, Press = -1.12008085992942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21723.209   -21723.209   -21875.124   -21875.124    293.89012    293.89012    63486.492    63486.492   -647.70092   -647.70092 
   29000    -21717.05    -21717.05   -21867.143   -21867.143    290.36423    290.36423    63496.699    63496.699   -58.490999   -58.490999 
Loop time of 14.4784 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.968 ns/day, 4.022 hours/ns, 69.068 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.273     | 14.273     | 14.273     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044399   | 0.044399   | 0.044399   |   0.0 |  0.31
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.14427    | 0.14427    | 0.14427    |   0.0 |  1.00
Other   |            | 0.01653    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697826.0 ave      697826 max      697826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697826
Ave neighs/atom = 174.45650
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 = 293.301197591999, Press = -0.23772929327518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -21717.05    -21717.05   -21867.143   -21867.143    290.36423    290.36423    63496.699    63496.699   -58.490999   -58.490999 
   30000   -21715.101   -21715.101   -21864.285   -21864.285    288.60795    288.60795    63503.451    63503.451    85.013456    85.013456 
Loop time of 14.4374 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.984 ns/day, 4.010 hours/ns, 69.265 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.231     | 14.231     | 14.231     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045296   | 0.045296   | 0.045296   |   0.0 |  0.31
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.14488    | 0.14488    | 0.14488    |   0.0 |  1.00
Other   |            | 0.01661    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696794.0 ave      696794 max      696794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696794
Ave neighs/atom = 174.19850
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 = 293.309920014231, Press = -0.859677913783663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -21715.101   -21715.101   -21864.285   -21864.285    288.60795    288.60795    63503.451    63503.451    85.013456    85.013456 
   31000   -21718.302   -21718.302   -21869.524   -21869.524    292.54893    292.54893    63472.015    63472.015    563.39515    563.39515 
Loop time of 13.1884 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.551 ns/day, 3.663 hours/ns, 75.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.998     | 12.998     | 12.998     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041238   | 0.041238   | 0.041238   |   0.0 |  0.31
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.13423    | 0.13423    | 0.13423    |   0.0 |  1.02
Other   |            | 0.01501    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696958.0 ave      696958 max      696958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696958
Ave neighs/atom = 174.23950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.279837902314, Press = -1.19141351821025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -21718.302   -21718.302   -21869.524   -21869.524    292.54893    292.54893    63472.015    63472.015    563.39515    563.39515 
   32000   -21715.886   -21715.886   -21869.263   -21869.263    296.71755    296.71755    63428.365    63428.365    2209.3426    2209.3426 
Loop time of 13.0071 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.643 ns/day, 3.613 hours/ns, 76.881 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.82      | 12.82      | 12.82      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040286   | 0.040286   | 0.040286   |   0.0 |  0.31
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.1325     | 0.1325     | 0.1325     |   0.0 |  1.02
Other   |            | 0.01451    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697248.0 ave      697248 max      697248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697248
Ave neighs/atom = 174.31200
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 = 293.268907777595, Press = -0.214332870179574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -21715.886   -21715.886   -21869.263   -21869.263    296.71755    296.71755    63428.365    63428.365    2209.3426    2209.3426 
   33000   -21716.765   -21716.765    -21868.51    -21868.51    293.56253    293.56253    63478.941    63478.941    423.28259    423.28259 
Loop time of 12.9713 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.661 ns/day, 3.603 hours/ns, 77.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.783     | 12.783     | 12.783     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040635   | 0.040635   | 0.040635   |   0.0 |  0.31
Output  | 2.7e-05    | 2.7e-05    | 2.7e-05    |   0.0 |  0.00
Modify  | 0.13244    | 0.13244    | 0.13244    |   0.0 |  1.02
Other   |            | 0.01469    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697598.0 ave      697598 max      697598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697598
Ave neighs/atom = 174.39950
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 = 293.251554228607, Press = 1.61927319896163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -21716.765   -21716.765    -21868.51    -21868.51    293.56253    293.56253    63478.941    63478.941    423.28259    423.28259 
   34000    -21713.85    -21713.85   -21867.153   -21867.153    296.57514    296.57514    63470.123    63470.123    872.03541    872.03541 
Loop time of 14.9075 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.796 ns/day, 4.141 hours/ns, 67.081 timesteps/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.675     | 14.675     | 14.675     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059272   | 0.059272   | 0.059272   |   0.0 |  0.40
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.15615    | 0.15615    | 0.15615    |   0.0 |  1.05
Other   |            | 0.0169     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697118.0 ave      697118 max      697118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697118
Ave neighs/atom = 174.27950
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 = 293.238877557624, Press = -0.316427413251976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -21713.85    -21713.85   -21867.153   -21867.153    296.57514    296.57514    63470.123    63470.123    872.03541    872.03541 
   35000   -21716.926   -21716.926   -21868.098   -21868.098     292.4518     292.4518    63482.276    63482.276    338.61872    338.61872 
Loop time of 12.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.679 ns/day, 3.594 hours/ns, 77.298 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.749     | 12.749     | 12.749     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040188   | 0.040188   | 0.040188   |   0.0 |  0.31
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.13337    | 0.13337    | 0.13337    |   0.0 |  1.03
Other   |            | 0.0147     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696894.0 ave      696894 max      696894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696894
Ave neighs/atom = 174.22350
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 = 293.225271159507, Press = 1.47694431790925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -21716.926   -21716.926   -21868.098   -21868.098     292.4518     292.4518    63482.276    63482.276    338.61872    338.61872 
   36000   -21718.325   -21718.325   -21867.553   -21867.553     288.6921     288.6921    63482.633    63482.633    408.09212    408.09212 
Loop time of 13.1696 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.561 ns/day, 3.658 hours/ns, 75.933 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.98      | 12.98      | 12.98      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040412   | 0.040412   | 0.040412   |   0.0 |  0.31
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.13417    | 0.13417    | 0.13417    |   0.0 |  1.02
Other   |            | 0.01487    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697432.0 ave      697432 max      697432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697432
Ave neighs/atom = 174.35800
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 = 293.177094247284, Press = -1.49686869144558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -21718.325   -21718.325   -21867.553   -21867.553     288.6921     288.6921    63482.633    63482.633    408.09212    408.09212 
   37000   -21717.137   -21717.137    -21867.94    -21867.94    291.73861    291.73861    63479.993    63479.993    463.04379    463.04379 
Loop time of 12.5137 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.904 ns/day, 3.476 hours/ns, 79.912 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.335     | 12.335     | 12.335     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038392   | 0.038392   | 0.038392   |   0.0 |  0.31
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.12705    | 0.12705    | 0.12705    |   0.0 |  1.02
Other   |            | 0.01343    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697506.0 ave      697506 max      697506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697506
Ave neighs/atom = 174.37650
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
63491.4820445091

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0