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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.614728152751923*${_u_distance}
variable latticeconst_converted equal 3.614728152751923*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472815275192
Lattice spacing in x,y,z = 3.61473 3.61473 3.61473
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000479937 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47230.9764934248    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*1*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47230.9764934248*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47230.9764934248 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13967.415   -13967.415   -14098.271   -14098.271       253.15       253.15    47230.976    47230.976    2959.2787    2959.2787 
    1000   -13825.915   -13825.915   -13961.697   -13961.697    262.67942    262.67942    47907.027    47907.027    501.48229    501.48229 
Loop time of 38.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.803 hours/ns, 25.712 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.456     | 38.456     | 38.456     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072571   | 0.072571   | 0.072571   |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.34179    | 0.34179    | 0.34179    |   0.0 |  0.88
Other   |            | 0.0214     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13825.915   -13825.915   -13961.697   -13961.697    262.67942    262.67942    47907.027    47907.027    501.48229    501.48229 
    2000   -13837.658   -13837.658   -13966.644   -13966.644    249.53364    249.53364    47880.636    47880.636     501.7185     501.7185 
Loop time of 39.6335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.180 ns/day, 11.009 hours/ns, 25.231 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.174     | 39.174     | 39.174     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11375    | 0.11375    | 0.11375    |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.30382    | 0.30382    | 0.30382    |   0.0 |  0.77
Other   |            | 0.04177    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892170 ave 892170 max 892170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892170
Ave neighs/atom = 223.042
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13837.658   -13837.658   -13966.644   -13966.644    249.53364    249.53364    47880.636    47880.636     501.7185     501.7185 
    3000   -13830.279   -13830.279    -13959.65    -13959.65    250.27544    250.27544    47878.833    47878.833    1397.6819    1397.6819 
Loop time of 40.3381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.736     | 39.736     | 39.736     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093147   | 0.093147   | 0.093147   |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42134    | 0.42134    | 0.42134    |   0.0 |  1.04
Other   |            | 0.08754    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892622 ave 892622 max 892622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892622
Ave neighs/atom = 223.155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13830.279   -13830.279    -13959.65    -13959.65    250.27544    250.27544    47878.833    47878.833    1397.6819    1397.6819 
    4000    -13838.11    -13838.11   -13965.748   -13965.748    246.92384    246.92384    47849.455    47849.455    1401.3529    1401.3529 
Loop time of 38.8317 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.787 hours/ns, 25.752 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.375     | 38.375     | 38.375     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13391    | 0.13391    | 0.13391    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28366    | 0.28366    | 0.28366    |   0.0 |  0.73
Other   |            | 0.03868    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892070 ave 892070 max 892070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892070
Ave neighs/atom = 223.018
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13838.11    -13838.11   -13965.748   -13965.748    246.92384    246.92384    47849.455    47849.455    1401.3529    1401.3529 
    5000   -13829.123   -13829.123   -13961.422   -13961.422    255.94044    255.94044    47885.699    47885.699    1038.9239    1038.9239 
Loop time of 39.4499 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.958 hours/ns, 25.349 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.911     | 38.911     | 38.911     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36349    | 0.36349    | 0.36349    |   0.0 |  0.92
Other   |            | 0.06159    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893018 ave 893018 max 893018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893018
Ave neighs/atom = 223.255
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 = 255.997202422212, Press = -525.080358459236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13829.123   -13829.123   -13961.422   -13961.422    255.94044    255.94044    47885.699    47885.699    1038.9239    1038.9239 
    6000    -13837.04    -13837.04   -13963.421   -13963.421    244.49354    244.49354    47905.288    47905.288    120.96313    120.96313 
Loop time of 44.3328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.315 hours/ns, 22.557 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.89      | 43.89      | 43.89      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13362    | 0.13362    | 0.13362    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28738    | 0.28738    | 0.28738    |   0.0 |  0.65
Other   |            | 0.02163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892384 ave 892384 max 892384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892384
Ave neighs/atom = 223.096
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 = 253.383264746439, Press = -47.661867402673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13837.04    -13837.04   -13963.421   -13963.421    244.49354    244.49354    47905.288    47905.288    120.96313    120.96313 
    7000   -13830.941   -13830.941   -13964.271   -13964.271    257.93508    257.93508    47936.368    47936.368   -748.67098   -748.67098 
Loop time of 46.7333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.981 hours/ns, 21.398 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.12      | 46.12      | 46.12      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15495    | 0.15495    | 0.15495    |   0.0 |  0.33
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.39712    | 0.39712    | 0.39712    |   0.0 |  0.85
Other   |            | 0.06157    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892344 ave 892344 max 892344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892344
Ave neighs/atom = 223.086
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 = 253.355453204685, Press = -17.6020243032797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13830.941   -13830.941   -13964.271   -13964.271    257.93508    257.93508    47936.368    47936.368   -748.67098   -748.67098 
    8000   -13835.886   -13835.886   -13967.399   -13967.399    254.42023    254.42023    47929.517    47929.517     -1010.49     -1010.49 
Loop time of 44.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.347 hours/ns, 22.498 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.807     | 43.807     | 43.807     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19293    | 0.19293    | 0.19293    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42776    | 0.42776    | 0.42776    |   0.0 |  0.96
Other   |            | 0.02143    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892142 ave 892142 max 892142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892142
Ave neighs/atom = 223.036
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 = 253.240510688292, Press = -9.03376657074975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13835.886   -13835.886   -13967.399   -13967.399    254.42023    254.42023    47929.517    47929.517     -1010.49     -1010.49 
    9000   -13831.919   -13831.919   -13963.588   -13963.588    254.72191    254.72191    47902.816    47902.816    244.40202    244.40202 
Loop time of 43.4681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.074 hours/ns, 23.005 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.931     | 42.931     | 42.931     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21387    | 0.21387    | 0.21387    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28219    | 0.28219    | 0.28219    |   0.0 |  0.65
Other   |            | 0.04152    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892136 ave 892136 max 892136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892136
Ave neighs/atom = 223.034
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 = 253.034294026941, Press = -3.32988116323066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13831.919   -13831.919   -13963.588   -13963.588    254.72191    254.72191    47902.816    47902.816    244.40202    244.40202 
   10000   -13833.308   -13833.308   -13966.554   -13966.554    257.77187    257.77187    47889.104    47889.104    302.30065    302.30065 
Loop time of 43.1552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.988 hours/ns, 23.172 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.642     | 42.642     | 42.642     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15092    | 0.15092    | 0.15092    |   0.0 |  0.35
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.34088    | 0.34088    | 0.34088    |   0.0 |  0.79
Other   |            | 0.02132    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892316 ave 892316 max 892316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892316
Ave neighs/atom = 223.079
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 = 252.903412324037, Press = -7.53291695570485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13833.308   -13833.308   -13966.554   -13966.554    257.77187    257.77187    47889.104    47889.104    302.30065    302.30065 
   11000   -13831.535   -13831.535    -13964.22    -13964.22     256.6877     256.6877    47895.551    47895.551    402.67446    402.67446 
Loop time of 42.5751 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.826 hours/ns, 23.488 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.022     | 42.022     | 42.022     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3778     | 0.3778     | 0.3778     |   0.0 |  0.89
Other   |            | 0.02142    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892474 ave 892474 max 892474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892474
Ave neighs/atom = 223.119
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 = 252.967314599232, Press = -10.8249351935333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13831.535   -13831.535    -13964.22    -13964.22     256.6877     256.6877    47895.551    47895.551    402.67446    402.67446 
   12000   -13833.234   -13833.234   -13965.547   -13965.547    255.96804    255.96804    47902.231    47902.231    26.819826    26.819826 
Loop time of 39.7166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.175 ns/day, 11.032 hours/ns, 25.178 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.204     | 39.204     | 39.204     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092787   | 0.092787   | 0.092787   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39805    | 0.39805    | 0.39805    |   0.0 |  1.00
Other   |            | 0.0213     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892478 ave 892478 max 892478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892478
Ave neighs/atom = 223.119
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 = 253.228039691134, Press = -12.6501919236016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13833.234   -13833.234   -13965.547   -13965.547    255.96804    255.96804    47902.231    47902.231    26.819826    26.819826 
   13000   -13831.806   -13831.806   -13962.717   -13962.717    253.25626    253.25626     47937.67     47937.67   -614.30444   -614.30444 
Loop time of 39.8895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.080 hours/ns, 25.069 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.292     | 39.292     | 39.292     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09356    | 0.09356    | 0.09356    |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43186    | 0.43186    | 0.43186    |   0.0 |  1.08
Other   |            | 0.07157    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892442 ave 892442 max 892442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892442
Ave neighs/atom = 223.111
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 = 253.05804535306, Press = -10.1971245488162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13831.806   -13831.806   -13962.717   -13962.717    253.25626    253.25626     47937.67     47937.67   -614.30444   -614.30444 
   14000    -13834.97    -13834.97   -13963.508   -13963.508    248.66515    248.66515    47914.331    47914.331   -135.89235   -135.89235 
Loop time of 36.2636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.383 ns/day, 10.073 hours/ns, 27.576 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.682     | 35.682     | 35.682     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42752    | 0.42752    | 0.42752    |   0.0 |  1.18
Other   |            | 0.0215     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  891836 ave 891836 max 891836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891836
Ave neighs/atom = 222.959
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 = 253.006657688394, Press = -5.37009077319287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13834.97    -13834.97   -13963.508   -13963.508    248.66515    248.66515    47914.331    47914.331   -135.89235   -135.89235 
   15000   -13831.969   -13831.969   -13962.893   -13962.893    253.28098    253.28098    47932.113    47932.113   -464.91671   -464.91671 
Loop time of 36.7817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.349 ns/day, 10.217 hours/ns, 27.187 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.289     | 36.289     | 36.289     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072837   | 0.072837   | 0.072837   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35821    | 0.35821    | 0.35821    |   0.0 |  0.97
Other   |            | 0.06171    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892188 ave 892188 max 892188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892188
Ave neighs/atom = 223.047
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 = 252.991223861766, Press = -3.27018603429476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13831.969   -13831.969   -13962.893   -13962.893    253.28098    253.28098    47932.113    47932.113   -464.91671   -464.91671 
   16000   -13835.838   -13835.838   -13965.193   -13965.193     250.2467     250.2467    47925.299    47925.299   -659.89171   -659.89171 
Loop time of 37.7291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.480 hours/ns, 26.505 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.316     | 37.316     | 37.316     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14347    | 0.14347    | 0.14347    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22791    | 0.22791    | 0.22791    |   0.0 |  0.60
Other   |            | 0.04152    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  891992 ave 891992 max 891992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891992
Ave neighs/atom = 222.998
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 = 252.891790355587, Press = -2.44319837664582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13835.838   -13835.838   -13965.193   -13965.193     250.2467     250.2467    47925.299    47925.299   -659.89171   -659.89171 
   17000   -13834.872   -13834.872   -13964.173   -13964.173    250.14157    250.14157    47938.389    47938.389   -904.82183   -904.82183 
Loop time of 37.9105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.337     | 37.337     | 37.337     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1633     | 0.1633     | 0.1633     |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32893    | 0.32893    | 0.32893    |   0.0 |  0.87
Other   |            | 0.08076    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892116 ave 892116 max 892116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892116
Ave neighs/atom = 223.029
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 = 252.943741142117, Press = -0.149255075245962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13834.872   -13834.872   -13964.173   -13964.173    250.14157    250.14157    47938.389    47938.389   -904.82183   -904.82183 
   18000   -13829.873   -13829.873   -13960.293   -13960.293    252.30624    252.30624    47918.085    47918.085    148.57547    148.57547 
Loop time of 37.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.368 hours/ns, 26.792 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.788     | 36.788     | 36.788     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14689    | 0.14689    | 0.14689    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30822    | 0.30822    | 0.30822    |   0.0 |  0.83
Other   |            | 0.08163    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  891916 ave 891916 max 891916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891916
Ave neighs/atom = 222.979
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 = 253.073746212086, Press = 2.15672224222093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13829.873   -13829.873   -13960.293   -13960.293    252.30624    252.30624    47918.085    47918.085    148.57547    148.57547 
   19000    -13834.73    -13834.73   -13966.794   -13966.794    255.48661    255.48661    47867.955    47867.955    843.56101    843.56101 
Loop time of 35.8122 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.948 hours/ns, 27.923 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.379     | 35.379     | 35.379     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12343    | 0.12343    | 0.12343    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24789    | 0.24789    | 0.24789    |   0.0 |  0.69
Other   |            | 0.06164    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892186 ave 892186 max 892186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892186
Ave neighs/atom = 223.047
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 = 253.185422652823, Press = 0.249246584964355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13834.73    -13834.73   -13966.794   -13966.794    255.48661    255.48661    47867.955    47867.955    843.56101    843.56101 
   20000   -13830.748   -13830.748   -13962.806   -13962.806    255.47484    255.47484    47883.059    47883.059    927.93261    927.93261 
Loop time of 33.5779 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.327 hours/ns, 29.781 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.102     | 33.102     | 33.102     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092831   | 0.092831   | 0.092831   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32126    | 0.32126    | 0.32126    |   0.0 |  0.96
Other   |            | 0.06155    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892804 ave 892804 max 892804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892804
Ave neighs/atom = 223.201
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 = 253.176130451125, Press = -0.858930796610165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13830.748   -13830.748   -13962.806   -13962.806    255.47484    255.47484    47883.059    47883.059    927.93261    927.93261 
   21000   -13833.991   -13833.991   -13964.818   -13964.818     253.0937     253.0937    47890.434    47890.434    448.35447    448.35447 
Loop time of 33.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.599 ns/day, 9.234 hours/ns, 30.082 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.91      | 32.91      | 32.91      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053223   | 0.053223   | 0.053223   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20705    | 0.20705    | 0.20705    |   0.0 |  0.62
Other   |            | 0.07151    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892670 ave 892670 max 892670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892670
Ave neighs/atom = 223.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.162531957597, Press = -1.3278864946348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13833.991   -13833.991   -13964.818   -13964.818     253.0937     253.0937    47890.434    47890.434    448.35447    448.35447 
   22000   -13832.611   -13832.611   -13962.254   -13962.254    250.80277    250.80277     47900.28     47900.28    447.33206    447.33206 
Loop time of 38.2913 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.256 ns/day, 10.636 hours/ns, 26.116 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.828     | 37.828     | 37.828     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13362    | 0.13362    | 0.13362    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28781    | 0.28781    | 0.28781    |   0.0 |  0.75
Other   |            | 0.04166    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892336 ave 892336 max 892336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892336
Ave neighs/atom = 223.084
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 = 253.170133451622, Press = -1.43739976547924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13832.611   -13832.611   -13962.254   -13962.254    250.80277    250.80277     47900.28     47900.28    447.33206    447.33206 
   23000   -13831.781   -13831.781   -13963.319   -13963.319     254.4691     254.4691    47845.388    47845.388    1953.4403    1953.4403 
Loop time of 41.7171 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.071 ns/day, 11.588 hours/ns, 23.971 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.136     | 41.136     | 41.136     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09785    | 0.09785    | 0.09785    |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.46099    | 0.46099    | 0.46099    |   0.0 |  1.11
Other   |            | 0.02258    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892480 ave 892480 max 892480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892480
Ave neighs/atom = 223.12
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47907.6960913028

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0