# 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 4.840916037559509*${_u_distance}
variable latticeconst_converted equal 4.840916037559509*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.84091603755951
Lattice spacing in x,y,z = 4.84092 4.84092 4.84092
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000457048 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 113444.292373223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 113444.292373223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 113444.292373223 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4256.2936   -4256.2936   -4418.1643   -4418.1643       313.15       313.15    113444.29    113444.29    1524.0739    1524.0739 
    1000   -4070.9514   -4070.9514   -4234.0091   -4234.0091    315.44618    315.44618    116843.05    116843.05    777.48696    777.48696 
Loop time of 60.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.736 hours/ns, 16.597 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.071     | 59.071     | 59.071     |   0.0 | 98.04
Neigh   | 0.35473    | 0.35473    | 0.35473    |   0.0 |  0.59
Comm    | 0.3504     | 0.3504     | 0.3504     |   0.0 |  0.58
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.4191     | 0.4191     | 0.4191     |   0.0 |  0.70
Other   |            | 0.05608    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.98328e+06 ave 4.98328e+06 max 4.98328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4983278
Ave neighs/atom = 1245.82
Neighbor list builds = 1
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4070.9514   -4070.9514   -4234.0091   -4234.0091    315.44618    315.44618    116843.05    116843.05    777.48696    777.48696 
    2000   -4093.0718   -4093.0718    -4250.918    -4250.918    305.36411    305.36411     116659.9     116659.9    234.58558    234.58558 
Loop time of 58.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.813     | 57.813     | 57.813     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34645    | 0.34645    | 0.34645    |   0.0 |  0.59
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.34874    | 0.34874    | 0.34874    |   0.0 |  0.59
Other   |            | 0.1181     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96073e+06 ave 4.96073e+06 max 4.96073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4960732
Ave neighs/atom = 1240.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4093.0718   -4093.0718    -4250.918    -4250.918    305.36411    305.36411     116659.9     116659.9    234.58558    234.58558 
    3000   -4078.8017   -4078.8017   -4241.5799   -4241.5799    314.90546    314.90546    116919.16    116919.16   -68.115561   -68.115561 
Loop time of 55.7849 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.549 ns/day, 15.496 hours/ns, 17.926 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.092     | 55.092     | 55.092     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37697    | 0.37697    | 0.37697    |   0.0 |  0.68
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.26803    | 0.26803    | 0.26803    |   0.0 |  0.48
Other   |            | 0.04831    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96825e+06 ave 4.96825e+06 max 4.96825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4968254
Ave neighs/atom = 1242.06
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4078.8017   -4078.8017   -4241.5799   -4241.5799    314.90546    314.90546    116919.16    116919.16   -68.115561   -68.115561 
    4000   -4091.8161   -4091.8161     -4249.79     -4249.79     305.6112     305.6112    116667.32    116667.32    298.17743    298.17743 
Loop time of 51.7489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.375 hours/ns, 19.324 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.016     | 51.016     | 51.016     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28596    | 0.28596    | 0.28596    |   0.0 |  0.55
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.37841    | 0.37841    | 0.37841    |   0.0 |  0.73
Other   |            | 0.06882    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95796e+06 ave 4.95796e+06 max 4.95796e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4957960
Ave neighs/atom = 1239.49
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4091.8161   -4091.8161     -4249.79     -4249.79     305.6112     305.6112    116667.32    116667.32    298.17743    298.17743 
    5000   -4078.4814   -4078.4814   -4244.0374   -4244.0374    320.27924    320.27924    116839.28    116839.28    90.692464    90.692464 
Loop time of 54.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.176 hours/ns, 18.304 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.939     | 53.939     | 53.939     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25865    | 0.25865    | 0.25865    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34527    | 0.34527    | 0.34527    |   0.0 |  0.63
Other   |            | 0.09072    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96786e+06 ave 4.96786e+06 max 4.96786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967860
Ave neighs/atom = 1241.96
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 = 318.090296749877, Press = -252.640938617905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4078.4814   -4078.4814   -4244.0374   -4244.0374    320.27924    320.27924    116839.28    116839.28    90.692464    90.692464 
    6000   -4089.2287   -4089.2287   -4248.7299   -4248.7299    308.56581    308.56581    116918.79    116918.79   -624.40182   -624.40182 
Loop time of 55.0323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.570 ns/day, 15.287 hours/ns, 18.171 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.315     | 54.315     | 54.315     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26607    | 0.26607    | 0.26607    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38278    | 0.38278    | 0.38278    |   0.0 |  0.70
Other   |            | 0.06871    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96139e+06 ave 4.96139e+06 max 4.96139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4961390
Ave neighs/atom = 1240.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.339784132202, Press = -17.0167378015938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4089.2287   -4089.2287   -4248.7299   -4248.7299    308.56581    308.56581    116918.79    116918.79   -624.40182   -624.40182 
    7000   -4081.0529   -4081.0529   -4244.3978   -4244.3978    316.00168    316.00168     116838.1     116838.1    52.410884    52.410884 
Loop time of 53.9531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.987 hours/ns, 18.535 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.147     | 53.147     | 53.147     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24579    | 0.24579    | 0.24579    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4921     | 0.4921     | 0.4921     |   0.0 |  0.91
Other   |            | 0.06835    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95845e+06 ave 4.95845e+06 max 4.95845e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4958446
Ave neighs/atom = 1239.61
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.443355439638, Press = 5.35197208426143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4081.0529   -4081.0529   -4244.3978   -4244.3978    316.00168    316.00168     116838.1     116838.1    52.410884    52.410884 
    8000   -4086.3401   -4086.3401   -4246.6395   -4246.6395    310.11015    310.11015    116705.76    116705.76    393.48284    393.48284 
Loop time of 54.3976 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.110 hours/ns, 18.383 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.66      | 53.66      | 53.66      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28649    | 0.28649    | 0.28649    |   0.0 |  0.53
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40223    | 0.40223    | 0.40223    |   0.0 |  0.74
Other   |            | 0.04839    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96115e+06 ave 4.96115e+06 max 4.96115e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4961154
Ave neighs/atom = 1240.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152366816767, Press = -0.910919337019877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -4086.3401   -4086.3401   -4246.6395   -4246.6395    310.11015    310.11015    116705.76    116705.76    393.48284    393.48284 
    9000   -4084.1729   -4084.1729   -4247.8401   -4247.8401    316.62531    316.62531    116865.87    116865.87   -311.26131   -311.26131 
Loop time of 54.0082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.453     | 53.453     | 53.453     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2857     | 0.2857     | 0.2857     |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22093    | 0.22093    | 0.22093    |   0.0 |  0.41
Other   |            | 0.04811    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96638e+06 ave 4.96638e+06 max 4.96638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4966384
Ave neighs/atom = 1241.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152676702151, Press = -3.90505352134015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4084.1729   -4084.1729   -4247.8401   -4247.8401    316.62531    316.62531    116865.87    116865.87   -311.26131   -311.26131 
   10000   -4090.1273   -4090.1273   -4249.1166   -4249.1166    307.57558    307.57558    116728.45    116728.45    97.769456    97.769456 
Loop time of 53.8627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.604 ns/day, 14.962 hours/ns, 18.566 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.186     | 53.186     | 53.186     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32691    | 0.32691    | 0.32691    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30131    | 0.30131    | 0.30131    |   0.0 |  0.56
Other   |            | 0.0481     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96074e+06 ave 4.96074e+06 max 4.96074e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4960736
Ave neighs/atom = 1240.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.668668388071, Press = -0.317883598146977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4090.1273   -4090.1273   -4249.1166   -4249.1166    307.57558    307.57558    116728.45    116728.45    97.769456    97.769456 
   11000   -4081.2494   -4081.2494   -4243.2256   -4243.2256    313.35399    313.35399     116671.9     116671.9    784.31288    784.31288 
Loop time of 54.3297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.092 hours/ns, 18.406 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.743     | 53.743     | 53.743     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22584    | 0.22584    | 0.22584    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31236    | 0.31236    | 0.31236    |   0.0 |  0.57
Other   |            | 0.04834    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.9654e+06 ave 4.9654e+06 max 4.9654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4965398
Ave neighs/atom = 1241.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.535192139969, Press = -0.671780850223769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4081.2494   -4081.2494   -4243.2256   -4243.2256    313.35399    313.35399     116671.9     116671.9    784.31288    784.31288 
   12000    -4086.847    -4086.847   -4249.2329   -4249.2329    314.14661    314.14661    116816.71    116816.71   -246.54527   -246.54527 
Loop time of 54.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.599 ns/day, 15.013 hours/ns, 18.502 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.442     | 53.442     | 53.442     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31609    | 0.31609    | 0.31609    |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.221      | 0.221      | 0.221      |   0.0 |  0.41
Other   |            | 0.06823    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96764e+06 ave 4.96764e+06 max 4.96764e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967638
Ave neighs/atom = 1241.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.596047759635, Press = -4.45202470747036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -4086.847    -4086.847   -4249.2329   -4249.2329    314.14661    314.14661    116816.71    116816.71   -246.54527   -246.54527 
   13000   -4082.0898   -4082.0898   -4245.1709   -4245.1709    315.49154    315.49154     117071.2     117071.2   -934.57392   -934.57392 
Loop time of 54.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.156 hours/ns, 18.328 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.794     | 53.794     | 53.794     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38693    | 0.38693    | 0.38693    |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33289    | 0.33289    | 0.33289    |   0.0 |  0.61
Other   |            | 0.04835    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96228e+06 ave 4.96228e+06 max 4.96228e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4962278
Ave neighs/atom = 1240.57
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.694123143653, Press = -0.759106193899824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4082.0898   -4082.0898   -4245.1709   -4245.1709    315.49154    315.49154     117071.2     117071.2   -934.57392   -934.57392 
   14000   -4086.1217   -4086.1217   -4247.6349   -4247.6349    312.45823    312.45823    116714.98    116714.98    289.86965    289.86965 
Loop time of 53.9389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.324     | 53.324     | 53.324     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2454     | 0.2454     | 0.2454     |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34104    | 0.34104    | 0.34104    |   0.0 |  0.63
Other   |            | 0.02814    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95291e+06 ave 4.95291e+06 max 4.95291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4952914
Ave neighs/atom = 1238.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939795327018, Press = -0.319300899074879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -4086.1217   -4086.1217   -4247.6349   -4247.6349    312.45823    312.45823    116714.98    116714.98    289.86965    289.86965 
   15000   -4085.8527   -4085.8527   -4249.4295   -4249.4295    316.45044    316.45044    116688.31    116688.31    284.56968    284.56968 
Loop time of 56.411 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.532 ns/day, 15.670 hours/ns, 17.727 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.716     | 55.716     | 55.716     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33562    | 0.33562    | 0.33562    |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31136    | 0.31136    | 0.31136    |   0.0 |  0.55
Other   |            | 0.04826    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96586e+06 ave 4.96586e+06 max 4.96586e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4965864
Ave neighs/atom = 1241.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.01354773106, Press = -2.29574842871428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -4085.8527   -4085.8527   -4249.4295   -4249.4295    316.45044    316.45044    116688.31    116688.31    284.56968    284.56968 
   16000    -4084.153    -4084.153   -4245.8214   -4245.8214    312.75844    312.75844    116873.87    116873.87   -208.16204   -208.16204 
Loop time of 61.5475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.404 ns/day, 17.097 hours/ns, 16.248 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.716     | 60.716     | 60.716     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40732    | 0.40732    | 0.40732    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37638    | 0.37638    | 0.37638    |   0.0 |  0.61
Other   |            | 0.04802    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96708e+06 ave 4.96708e+06 max 4.96708e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967084
Ave neighs/atom = 1241.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.027513641189, Press = -1.07352075263606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -4084.153    -4084.153   -4245.8214   -4245.8214    312.75844    312.75844    116873.87    116873.87   -208.16204   -208.16204 
   17000   -4090.2878   -4090.2878   -4251.8808   -4251.8808    312.61278    312.61278    116665.88    116665.88    168.03376    168.03376 
Loop time of 63.6185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.914     | 62.914     | 62.914     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3257     | 0.3257     | 0.3257     |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33095    | 0.33095    | 0.33095    |   0.0 |  0.52
Other   |            | 0.04804    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96024e+06 ave 4.96024e+06 max 4.96024e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4960238
Ave neighs/atom = 1240.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.86479287865, Press = 0.361604355690208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -4090.2878   -4090.2878   -4251.8808   -4251.8808    312.61278    312.61278    116665.88    116665.88    168.03376    168.03376 
   18000   -4083.9635   -4083.9635    -4244.834    -4244.834     311.2149     311.2149    116707.56    116707.56     508.4341     508.4341 
Loop time of 60.7936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.887 hours/ns, 16.449 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.161     | 60.161     | 60.161     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38035    | 0.38035    | 0.38035    |   0.0 |  0.63
Other   |            | 0.04805    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96789e+06 ave 4.96789e+06 max 4.96789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967886
Ave neighs/atom = 1241.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.807985005196, Press = -2.10501918755562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -4083.9635   -4083.9635    -4244.834    -4244.834     311.2149     311.2149    116707.56    116707.56     508.4341     508.4341 
   19000   -4078.9387   -4078.9387   -4244.4686   -4244.4686    320.22897    320.22897    117005.94    117005.94   -606.90244   -606.90244 
Loop time of 63.3876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.608 hours/ns, 15.776 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    | 62.695     | 62.695     | 62.695     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28493    | 0.28493    | 0.28493    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36016    | 0.36016    | 0.36016    |   0.0 |  0.57
Other   |            | 0.04793    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96614e+06 ave 4.96614e+06 max 4.96614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4966140
Ave neighs/atom = 1241.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.929693121937, Press = -2.33400016892499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -4078.9387   -4078.9387   -4244.4686   -4244.4686    320.22897    320.22897    117005.94    117005.94   -606.90244   -606.90244 
   20000   -4084.4688   -4084.4688   -4247.3351   -4247.3351    315.07587    315.07587    116821.27    116821.27   -115.52258   -115.52258 
Loop time of 62.0187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.393 ns/day, 17.227 hours/ns, 16.124 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.394     | 61.394     | 61.394     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28494    | 0.28494    | 0.28494    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26113    | 0.26113    | 0.26113    |   0.0 |  0.42
Other   |            | 0.07895    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95502e+06 ave 4.95502e+06 max 4.95502e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4955022
Ave neighs/atom = 1238.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.017051845384, Press = -0.467029817341341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -4084.4688   -4084.4688   -4247.3351   -4247.3351    315.07587    315.07587    116821.27    116821.27   -115.52258   -115.52258 
   21000   -4081.4545   -4081.4545   -4244.4791   -4244.4791    315.38219    315.38219    116774.22    116774.22    307.94991    307.94991 
Loop time of 61.9427 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.395 ns/day, 17.206 hours/ns, 16.144 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.161     | 61.161     | 61.161     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26327    | 0.26327    | 0.26327    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44978    | 0.44978    | 0.44978    |   0.0 |  0.73
Other   |            | 0.06864    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96125e+06 ave 4.96125e+06 max 4.96125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4961248
Ave neighs/atom = 1240.31
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.996549100194, Press = -0.938699041681744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -4081.4545   -4081.4545   -4244.4791   -4244.4791    315.38219    315.38219    116774.22    116774.22    307.94991    307.94991 
   22000   -4088.9592   -4088.9592   -4247.9428   -4247.9428    307.56445    307.56445    116725.62    116725.62    197.53684    197.53684 
Loop time of 63.0765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.521 hours/ns, 15.854 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.256     | 62.256     | 62.256     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39293    | 0.39293    | 0.39293    |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36018    | 0.36018    | 0.36018    |   0.0 |  0.57
Other   |            | 0.06782    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.9642e+06 ave 4.9642e+06 max 4.9642e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4964204
Ave neighs/atom = 1241.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987652570308, Press = -0.791735806284336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -4088.9592   -4088.9592   -4247.9428   -4247.9428    307.56445    307.56445    116725.62    116725.62    197.53684    197.53684 
   23000   -4084.3863   -4084.3863   -4245.4423   -4245.4423     311.5737     311.5737    116766.24    116766.24    243.68712    243.68712 
Loop time of 62.6392 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.400 hours/ns, 15.964 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.917     | 61.917     | 61.917     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3249     | 0.3249     | 0.3249     |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34994    | 0.34994    | 0.34994    |   0.0 |  0.56
Other   |            | 0.04776    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96531e+06 ave 4.96531e+06 max 4.96531e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4965306
Ave neighs/atom = 1241.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.006770322026, Press = -0.436831167123566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -4084.3863   -4084.3863   -4245.4423   -4245.4423     311.5737     311.5737    116766.24    116766.24    243.68712    243.68712 
   24000    -4085.275    -4085.275   -4246.2254   -4246.2254    311.36957    311.36957    116703.94    116703.94    422.80627    422.80627 
Loop time of 60.7157 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.865 hours/ns, 16.470 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.02      | 60.02      | 60.02      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24581    | 0.24581    | 0.24581    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32149    | 0.32149    | 0.32149    |   0.0 |  0.53
Other   |            | 0.1282     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96408e+06 ave 4.96408e+06 max 4.96408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4964076
Ave neighs/atom = 1241.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.033483609734, Press = -2.09212252342489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -4085.275    -4085.275   -4246.2254   -4246.2254    311.36957    311.36957    116703.94    116703.94    422.80627    422.80627 
   25000   -4087.1893   -4087.1893   -4245.8875   -4245.8875    307.01256    307.01256    116950.23    116950.23   -572.43375   -572.43375 
Loop time of 54.9723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.572 ns/day, 15.270 hours/ns, 18.191 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.319     | 54.319     | 54.319     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30433    | 0.30433    | 0.30433    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30061    | 0.30061    | 0.30061    |   0.0 |  0.55
Other   |            | 0.04854    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96591e+06 ave 4.96591e+06 max 4.96591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4965906
Ave neighs/atom = 1241.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.054534876602, Press = -1.0048864763204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -4087.1893   -4087.1893   -4245.8875   -4245.8875    307.01256    307.01256    116950.23    116950.23   -572.43375   -572.43375 
   26000   -4082.3018   -4082.3018   -4244.7666   -4244.7666    314.29935    314.29935    116828.14    116828.14    30.930213    30.930213 
Loop time of 51.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.265 hours/ns, 19.473 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.7       | 50.7       | 50.7       |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2662     | 0.2662     | 0.2662     |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29969    | 0.29969    | 0.29969    |   0.0 |  0.58
Other   |            | 0.08828    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95702e+06 ave 4.95702e+06 max 4.95702e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4957018
Ave neighs/atom = 1239.25
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121495316688, Press = -0.407771834134269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -4082.3018   -4082.3018   -4244.7666   -4244.7666    314.29935    314.29935    116828.14    116828.14    30.930213    30.930213 
   27000   -4083.9134   -4083.9134   -4247.8343   -4247.8343    317.11595    317.11595    116671.55    116671.55     469.1989     469.1989 
Loop time of 46.7447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.848 ns/day, 12.985 hours/ns, 21.393 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.188     | 46.188     | 46.188     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16779    | 0.16779    | 0.16779    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32034    | 0.32034    | 0.32034    |   0.0 |  0.69
Other   |            | 0.0685     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96139e+06 ave 4.96139e+06 max 4.96139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4961386
Ave neighs/atom = 1240.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139071740567, Press = -0.530720585125459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -4083.9134   -4083.9134   -4247.8343   -4247.8343    317.11595    317.11595    116671.55    116671.55     469.1989     469.1989 
   28000   -4075.9037   -4075.9037   -4243.7305   -4243.7305    324.67221    324.67221    116971.74    116971.74   -399.56499   -399.56499 
Loop time of 47.4925 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.192 hours/ns, 21.056 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.952     | 46.952     | 46.952     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21124    | 0.21124    | 0.21124    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30115    | 0.30115    | 0.30115    |   0.0 |  0.63
Other   |            | 0.02782    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96708e+06 ave 4.96708e+06 max 4.96708e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967078
Ave neighs/atom = 1241.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.223932002867, Press = -0.973874429139361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -4075.9037   -4075.9037   -4243.7305   -4243.7305    324.67221    324.67221    116971.74    116971.74   -399.56499   -399.56499 
   29000   -4087.1854   -4087.1854   -4248.0567   -4248.0567    311.21651    311.21651    116872.81    116872.81   -385.11986   -385.11986 
Loop time of 61.9737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.394 ns/day, 17.215 hours/ns, 16.136 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.17      | 61.17      | 61.17      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31413    | 0.31413    | 0.31413    |   0.0 |  0.51
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.40134    | 0.40134    | 0.40134    |   0.0 |  0.65
Other   |            | 0.08801    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95618e+06 ave 4.95618e+06 max 4.95618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4956176
Ave neighs/atom = 1239.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278823294977, Press = -0.306253148389275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -4087.1854   -4087.1854   -4248.0567   -4248.0567    311.21651    311.21651    116872.81    116872.81   -385.11986   -385.11986 
   30000   -4082.5672   -4082.5672   -4247.0599   -4247.0599    318.22223    318.22223    116730.48    116730.48    297.81499    297.81499 
Loop time of 59.6419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.567 hours/ns, 16.767 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.995     | 58.995     | 58.995     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28423    | 0.28423    | 0.28423    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31522    | 0.31522    | 0.31522    |   0.0 |  0.53
Other   |            | 0.04788    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96e+06 ave 4.96e+06 max 4.96e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4959998
Ave neighs/atom = 1240
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.279613779109, Press = -0.396984491866548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -4082.5672   -4082.5672   -4247.0599   -4247.0599    318.22223    318.22223    116730.48    116730.48    297.81499    297.81499 
   31000   -4088.2414   -4088.2414   -4249.7692   -4249.7692    312.48659    312.48659    116744.04    116744.04    9.4955278    9.4955278 
Loop time of 55.9707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.544 ns/day, 15.547 hours/ns, 17.866 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.29      | 55.29      | 55.29      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31324    | 0.31324    | 0.31324    |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2792     | 0.2792     | 0.2792     |   0.0 |  0.50
Other   |            | 0.08848    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96493e+06 ave 4.96493e+06 max 4.96493e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4964926
Ave neighs/atom = 1241.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.182889600087, Press = -1.68508615012979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -4088.2414   -4088.2414   -4249.7692   -4249.7692    312.48659    312.48659    116744.04    116744.04    9.4955278    9.4955278 
   32000   -4081.8731   -4081.8731   -4242.5409   -4242.5409    310.82279    310.82279    116933.02    116933.02   -243.50408   -243.50408 
Loop time of 56.6959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.749 hours/ns, 17.638 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.982     | 55.982     | 55.982     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2355     | 0.2355     | 0.2355     |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4302     | 0.4302     | 0.4302     |   0.0 |  0.76
Other   |            | 0.04789    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96447e+06 ave 4.96447e+06 max 4.96447e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4964472
Ave neighs/atom = 1241.12
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.200221485724, Press = -0.947110458803095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -4081.8731   -4081.8731   -4242.5409   -4242.5409    310.82279    310.82279    116933.02    116933.02   -243.50408   -243.50408 
   33000   -4084.6669   -4084.6669   -4245.5274   -4245.5274    311.19556    311.19556    116843.37    116843.37   -85.584183   -85.584183 
Loop time of 57.8547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.071 hours/ns, 17.285 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.302     | 57.302     | 57.302     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18383    | 0.18383    | 0.18383    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27015    | 0.27015    | 0.27015    |   0.0 |  0.47
Other   |            | 0.09834    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95758e+06 ave 4.95758e+06 max 4.95758e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4957576
Ave neighs/atom = 1239.39
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
116807.917198565

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0