# 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 6.303511045873165*${_u_distance}
variable latticeconst_converted equal 6.303511045873165*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351104587317
Lattice spacing in x,y,z = 6.30351 6.30351 6.30351
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.0351 63.0351 63.0351)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.00146103 secs

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxqtHLM/library_VellaChen_Sn-2.meam Sn /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxqtHLM/Sn_VellaChen-2.meam Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 250465.293264076    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.293264076*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.293264076 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 14.29 | 14.29 | 14.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25453.359   -25453.359   -25756.462   -25756.462       293.15       293.15    250465.29    250465.29     1292.597     1292.597 
    1000   -25118.809   -25118.809   -25449.653   -25449.653    319.97964    319.97964     253253.1     253253.1    236.19392    236.19392 
Loop time of 17.733 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.872 ns/day, 4.926 hours/ns, 56.392 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.352     | 17.352     | 17.352     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048692   | 0.048692   | 0.048692   |   0.0 |  0.27
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.29945    | 0.29945    | 0.29945    |   0.0 |  1.69
Other   |            | 0.03236    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -25118.809   -25118.809   -25449.653   -25449.653    319.97964    319.97964     253253.1     253253.1    236.19392    236.19392 
    2000   -25152.919   -25152.919   -25446.171   -25446.171    283.62198    283.62198    253285.86    253285.86    57.047819    57.047819 
Loop time of 18.4537 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.682 ns/day, 5.126 hours/ns, 54.190 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    | 18.096     | 18.096     | 18.096     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04619    | 0.04619    | 0.04619    |   0.0 |  0.25
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.28035    | 0.28035    | 0.28035    |   0.0 |  1.52
Other   |            | 0.03088    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144383 ave 144383 max 144383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288766 ave 288766 max 288766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288766
Ave neighs/atom = 36.0958
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -25152.919   -25152.919   -25446.171   -25446.171    283.62198    283.62198    253285.86    253285.86    57.047819    57.047819 
    3000   -25138.644   -25138.644    -25442.38    -25442.38    293.76261    293.76261    253465.29    253465.29   -21.969966   -21.969966 
Loop time of 17.0571 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.065 ns/day, 4.738 hours/ns, 58.627 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    | 16.715     | 16.715     | 16.715     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043033   | 0.043033   | 0.043033   |   0.0 |  0.25
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.27033    | 0.27033    | 0.27033    |   0.0 |  1.58
Other   |            | 0.02905    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144382 ave 144382 max 144382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288764 ave 288764 max 288764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288764
Ave neighs/atom = 36.0955
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25138.644   -25138.644    -25442.38    -25442.38    293.76261    293.76261    253465.29    253465.29   -21.969966   -21.969966 
    4000   -25145.451   -25145.451   -25443.423   -25443.423    288.18776    288.18776    253365.65    253365.65    101.14026    101.14026 
Loop time of 17.4539 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.950 ns/day, 4.848 hours/ns, 57.294 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    | 17.109     | 17.109     | 17.109     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043347   | 0.043347   | 0.043347   |   0.0 |  0.25
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.27162    | 0.27162    | 0.27162    |   0.0 |  1.56
Other   |            | 0.02954    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144122 ave 144122 max 144122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288244 ave 288244 max 288244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288244
Ave neighs/atom = 36.0305
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25145.451   -25145.451   -25443.423   -25443.423    288.18776    288.18776    253365.65    253365.65    101.14026    101.14026 
    5000   -25143.306   -25143.306   -25441.763   -25441.763    288.65738    288.65738    253400.53    253400.53    19.232967    19.232967 
Loop time of 17.4588 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.949 ns/day, 4.850 hours/ns, 57.278 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    | 17.114     | 17.114     | 17.114     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042926   | 0.042926   | 0.042926   |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27237    | 0.27237    | 0.27237    |   0.0 |  1.56
Other   |            | 0.02901    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144152 ave 144152 max 144152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288304 ave 288304 max 288304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288304
Ave neighs/atom = 36.038
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 = 296.521592247059, Press = 109.225108473984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -25143.306   -25143.306   -25441.763   -25441.763    288.65738    288.65738    253400.53    253400.53    19.232967    19.232967 
    6000   -25143.514   -25143.514   -25445.424   -25445.424    291.99564    291.99564    253339.76    253339.76    120.56774    120.56774 
Loop time of 18.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.734 ns/day, 5.070 hours/ns, 54.792 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    | 17.891     | 17.891     | 17.891     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044321   | 0.044321   | 0.044321   |   0.0 |  0.24
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.28496    | 0.28496    | 0.28496    |   0.0 |  1.56
Other   |            | 0.03029    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144218 ave 144218 max 144218 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288436 ave 288436 max 288436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288436
Ave neighs/atom = 36.0545
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 = 293.164155485272, Press = 16.3915579135926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -25143.514   -25143.514   -25445.424   -25445.424    291.99564    291.99564    253339.76    253339.76    120.56774    120.56774 
    7000   -25140.045   -25140.045   -25443.249   -25443.249     293.2475     293.2475    253500.96    253500.96   -119.22978   -119.22978 
Loop time of 16.9549 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.096 ns/day, 4.710 hours/ns, 58.980 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    | 16.611     | 16.611     | 16.611     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041063   | 0.041063   | 0.041063   |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27501    | 0.27501    | 0.27501    |   0.0 |  1.62
Other   |            | 0.02781    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144119 ave 144119 max 144119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288238 ave 288238 max 288238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288238
Ave neighs/atom = 36.0297
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 = 293.047282394272, Press = 14.2221684035662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25140.045   -25140.045   -25443.249   -25443.249     293.2475     293.2475    253500.96    253500.96   -119.22978   -119.22978 
    8000   -25144.561   -25144.561   -25447.733   -25447.733    293.21722    293.21722    253459.22    253459.22   -112.53086   -112.53086 
Loop time of 16.4098 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.265 ns/day, 4.558 hours/ns, 60.939 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    | 16.072     | 16.072     | 16.072     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040233   | 0.040233   | 0.040233   |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2705     | 0.2705     | 0.2705     |   0.0 |  1.65
Other   |            | 0.02704    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144126 ave 144126 max 144126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288252 ave 288252 max 288252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288252
Ave neighs/atom = 36.0315
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 = 293.168117873357, Press = 7.27340731090306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -25144.561   -25144.561   -25447.733   -25447.733    293.21722    293.21722    253459.22    253459.22   -112.53086   -112.53086 
    9000   -25142.382   -25142.382   -25444.661   -25444.661    292.35302    292.35302    253352.04    253352.04    71.038527    71.038527 
Loop time of 15.8599 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.448 ns/day, 4.406 hours/ns, 63.052 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    | 15.531     | 15.531     | 15.531     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037772   | 0.037772   | 0.037772   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2648     | 0.2648     | 0.2648     |   0.0 |  1.67
Other   |            | 0.02587    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144073 ave 144073 max 144073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288146 ave 288146 max 288146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288146
Ave neighs/atom = 36.0183
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 = 293.313093262348, Press = 3.56025978391909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -25142.382   -25142.382   -25444.661   -25444.661    292.35302    292.35302    253352.04    253352.04    71.038527    71.038527 
   10000   -25138.821   -25138.821     -25447.7     -25447.7    298.73628    298.73628    253334.75    253334.75    147.38436    147.38436 
Loop time of 15.8316 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.457 ns/day, 4.398 hours/ns, 63.165 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    | 15.504     | 15.504     | 15.504     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037435   | 0.037435   | 0.037435   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26473    | 0.26473    | 0.26473    |   0.0 |  1.67
Other   |            | 0.02574    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144249 ave 144249 max 144249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288498 ave 288498 max 288498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288498
Ave neighs/atom = 36.0622
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 = 293.205053871362, Press = 1.95337216761003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -25138.821   -25138.821     -25447.7     -25447.7    298.73628    298.73628    253334.75    253334.75    147.38436    147.38436 
   11000   -25142.842   -25142.842   -25443.193   -25443.193    290.48843    290.48843    253227.33    253227.33    308.33886    308.33886 
Loop time of 16.0975 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.367 ns/day, 4.472 hours/ns, 62.122 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    | 15.767     | 15.767     | 15.767     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038161   | 0.038161   | 0.038161   |   0.0 |  0.24
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26587    | 0.26587    | 0.26587    |   0.0 |  1.65
Other   |            | 0.02612    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143972 ave 143972 max 143972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287944 ave 287944 max 287944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287944
Ave neighs/atom = 35.993
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 = 293.145820977712, Press = 2.05247972223884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -25142.842   -25142.842   -25443.193   -25443.193    290.48843    290.48843    253227.33    253227.33    308.33886    308.33886 
   12000   -25145.994   -25145.994   -25449.359   -25449.359    293.40383    293.40383    253197.66    253197.66    290.23591    290.23591 
Loop time of 15.944 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.419 ns/day, 4.429 hours/ns, 62.719 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    | 15.618     | 15.618     | 15.618     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037395   | 0.037395   | 0.037395   |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26294    | 0.26294    | 0.26294    |   0.0 |  1.65
Other   |            | 0.02566    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144304 ave 144304 max 144304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288608 ave 288608 max 288608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288608
Ave neighs/atom = 36.076
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 = 293.20723128328, Press = 2.2240304793331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -25145.994   -25145.994   -25449.359   -25449.359    293.40383    293.40383    253197.66    253197.66    290.23591    290.23591 
   13000   -25142.953   -25142.953   -25441.128   -25441.128    288.38405    288.38405    253197.36    253197.36    418.58249    418.58249 
Loop time of 16.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.279 ns/day, 4.546 hours/ns, 61.099 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    | 16.035     | 16.035     | 16.035     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038052   | 0.038052   | 0.038052   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26716    | 0.26716    | 0.26716    |   0.0 |  1.63
Other   |            | 0.02631    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144267 ave 144267 max 144267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288534 ave 288534 max 288534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288534
Ave neighs/atom = 36.0667
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 = 293.28557252894, Press = 2.66228258872934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -25142.953   -25142.953   -25441.128   -25441.128    288.38405    288.38405    253197.36    253197.36    418.58249    418.58249 
   14000    -25146.86    -25146.86   -25451.058   -25451.058    294.20915    294.20915    253257.66    253257.66    173.13146    173.13146 
Loop time of 16.0372 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.387 ns/day, 4.455 hours/ns, 62.355 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    | 15.706     | 15.706     | 15.706     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038327   | 0.038327   | 0.038327   |   0.0 |  0.24
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.26649    | 0.26649    | 0.26649    |   0.0 |  1.66
Other   |            | 0.02635    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144390 ave 144390 max 144390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288780 ave 288780 max 288780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288780
Ave neighs/atom = 36.0975
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 = 293.323812530398, Press = 2.3786222461174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -25146.86    -25146.86   -25451.058   -25451.058    294.20915    294.20915    253257.66    253257.66    173.13146    173.13146 
   15000   -25145.842   -25145.842   -25439.787   -25439.787    284.29252    284.29252    253383.47    253383.47    49.089838    49.089838 
Loop time of 15.9561 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.415 ns/day, 4.432 hours/ns, 62.672 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    | 15.628     | 15.628     | 15.628     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037755   | 0.037755   | 0.037755   |   0.0 |  0.24
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.26384    | 0.26384    | 0.26384    |   0.0 |  1.65
Other   |            | 0.02602    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144171 ave 144171 max 144171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288342 ave 288342 max 288342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288342
Ave neighs/atom = 36.0427
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 = 293.318448555844, Press = 1.30035781204806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -25145.842   -25145.842   -25439.787   -25439.787    284.29252    284.29252    253383.47    253383.47    49.089838    49.089838 
   16000   -25145.997   -25145.997   -25447.471   -25447.471    291.57499    291.57499    253502.95    253502.95   -153.44848   -153.44848 
Loop time of 16.5171 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.231 ns/day, 4.588 hours/ns, 60.543 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    | 16.183     | 16.183     | 16.183     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039047   | 0.039047   | 0.039047   |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26881    | 0.26881    | 0.26881    |   0.0 |  1.63
Other   |            | 0.02658    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144415 ave 144415 max 144415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288830 ave 288830 max 288830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288830
Ave neighs/atom = 36.1037
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 = 293.219688677715, Press = 0.898670902856918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -25145.997   -25145.997   -25447.471   -25447.471    291.57499    291.57499    253502.95    253502.95   -153.44848   -153.44848 
   17000   -25151.013   -25151.013   -25446.527   -25446.527    285.81015    285.81015    253479.81    253479.81   -149.57633   -149.57633 
Loop time of 15.9001 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.434 ns/day, 4.417 hours/ns, 62.893 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    | 15.571     | 15.571     | 15.571     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036905   | 0.036905   | 0.036905   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26634    | 0.26634    | 0.26634    |   0.0 |  1.68
Other   |            | 0.02547    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143827 ave 143827 max 143827 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287654 ave 287654 max 287654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287654
Ave neighs/atom = 35.9567
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 = 293.160761596764, Press = 0.921855757761438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -25151.013   -25151.013   -25446.527   -25446.527    285.81015    285.81015    253479.81    253479.81   -149.57633   -149.57633 
   18000   -25144.527   -25144.527   -25444.765   -25444.765    290.37952    290.37952    253530.36    253530.36   -201.80662   -201.80662 
Loop time of 15.9851 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.405 ns/day, 4.440 hours/ns, 62.558 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    | 15.659     | 15.659     | 15.659     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037144   | 0.037144   | 0.037144   |   0.0 |  0.23
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.2638     | 0.2638     | 0.2638     |   0.0 |  1.65
Other   |            | 0.02524    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143932 ave 143932 max 143932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287864 ave 287864 max 287864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287864
Ave neighs/atom = 35.983
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 = 293.135349954433, Press = 0.827697637260055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -25144.527   -25144.527   -25444.765   -25444.765    290.37952    290.37952    253530.36    253530.36   -201.80662   -201.80662 
   19000   -25144.707   -25144.707   -25442.007   -25442.007    287.53807    287.53807    253681.48    253681.48   -464.46734   -464.46734 
Loop time of 15.6864 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.508 ns/day, 4.357 hours/ns, 63.749 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    | 15.359     | 15.359     | 15.359     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037032   | 0.037032   | 0.037032   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26472    | 0.26472    | 0.26472    |   0.0 |  1.69
Other   |            | 0.02538    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144093 ave 144093 max 144093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288186 ave 288186 max 288186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288186
Ave neighs/atom = 36.0232
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 = 293.154162460082, Press = 0.575191354026409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -25144.707   -25144.707   -25442.007   -25442.007    287.53807    287.53807    253681.48    253681.48   -464.46734   -464.46734 
   20000    -25139.12    -25139.12   -25444.668   -25444.668    295.51529    295.51529    253701.69    253701.69   -475.77685   -475.77685 
Loop time of 15.5118 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.570 ns/day, 4.309 hours/ns, 64.467 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    | 15.189     | 15.189     | 15.189     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035741   | 0.035741   | 0.035741   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26241    | 0.26241    | 0.26241    |   0.0 |  1.69
Other   |            | 0.02488    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143994 ave 143994 max 143994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287988 ave 287988 max 287988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287988
Ave neighs/atom = 35.9985
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 = 293.166051521548, Press = 0.205727745470855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -25139.12    -25139.12   -25444.668   -25444.668    295.51529    295.51529    253701.69    253701.69   -475.77685   -475.77685 
   21000    -25151.72    -25151.72   -25447.626   -25447.626    286.18942    286.18942    253563.93    253563.93     -283.684     -283.684 
Loop time of 15.0057 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.758 ns/day, 4.168 hours/ns, 66.641 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    | 14.682     | 14.682     | 14.682     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034993   | 0.034993   | 0.034993   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26452    | 0.26452    | 0.26452    |   0.0 |  1.76
Other   |            | 0.0241     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143806 ave 143806 max 143806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287612 ave 287612 max 287612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287612
Ave neighs/atom = 35.9515
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
253411.892385754

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0