# 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 2.814778730273247*${_u_distance}
variable latticeconst_converted equal 2.814778730273247*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.81477873027325
Lattice spacing in x,y,z = 2.81478 2.81478 2.81478
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.1478 28.1478 28.1478)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000325918 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22301.4336151575    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22301.4336151575*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22301.4336151575 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.8184   -8158.8184   -8244.9014   -8244.9014       333.15       333.15    22301.434    22301.434    4122.8212    4122.8212 
    1000   -8086.3762   -8086.3762   -8172.3162   -8172.3162    332.59655    332.59655    22476.022    22476.022    2187.5348    2187.5348 
Loop time of 23.2047 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.723 ns/day, 6.446 hours/ns, 43.095 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    | 22.802     | 22.802     | 22.802     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061254   | 0.061254   | 0.061254   |   0.0 |  0.26
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 0.30597    | 0.30597    | 0.30597    |   0.0 |  1.32
Other   |            | 0.0356     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8086.3762   -8086.3762   -8172.3162   -8172.3162    332.59655    332.59655    22476.022    22476.022    2187.5348    2187.5348 
    2000   -8077.9672   -8077.9672   -8165.0496   -8165.0496    337.01768    337.01768     22485.35     22485.35     3840.504     3840.504 
Loop time of 23.7877 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.632 ns/day, 6.608 hours/ns, 42.038 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    | 23.546     | 23.546     | 23.546     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088557   | 0.088557   | 0.088557   |   0.0 |  0.37
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.12899    | 0.12899    | 0.12899    |   0.0 |  0.54
Other   |            | 0.02371    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332870 ave 332870 max 332870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332870
Ave neighs/atom = 166.435
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8077.9672   -8077.9672   -8165.0496   -8165.0496    337.01768    337.01768     22485.35     22485.35     3840.504     3840.504 
    3000   -8085.7054   -8085.7054   -8169.6223   -8169.6223    324.76696    324.76696    22485.902    22485.902    2053.4683    2053.4683 
Loop time of 23.3084 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.707 ns/day, 6.475 hours/ns, 42.903 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    | 23         | 23         | 23         |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087175   | 0.087175   | 0.087175   |   0.0 |  0.37
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.1887     | 0.1887     | 0.1887     |   0.0 |  0.81
Other   |            | 0.0329     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332806 ave 332806 max 332806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332806
Ave neighs/atom = 166.403
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8085.7054   -8085.7054   -8169.6223   -8169.6223    324.76696    324.76696    22485.902    22485.902    2053.4683    2053.4683 
    4000   -8080.5017   -8080.5017   -8167.5695   -8167.5695    336.96141    336.96141    22513.461    22513.461    -69.84803    -69.84803 
Loop time of 24.0603 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.591 ns/day, 6.683 hours/ns, 41.562 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    | 23.71      | 23.71      | 23.71      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12504    | 0.12504    | 0.12504    |   0.0 |  0.52
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.16857    | 0.16857    | 0.16857    |   0.0 |  0.70
Other   |            | 0.0563     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332788 ave 332788 max 332788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332788
Ave neighs/atom = 166.394
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8080.5017   -8080.5017   -8167.5695   -8167.5695    336.96141    336.96141    22513.461    22513.461    -69.84803    -69.84803 
    5000   -8080.1875   -8080.1875   -8166.3171   -8166.3171    333.33052    333.33052    22532.783    22532.783   -1767.4521   -1767.4521 
Loop time of 23.1479 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.733 ns/day, 6.430 hours/ns, 43.200 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    | 22.798     | 22.798     | 22.798     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16991    | 0.16991    | 0.16991    |   0.0 |  0.73
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14378    | 0.14378    | 0.14378    |   0.0 |  0.62
Other   |            | 0.036      |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332412 ave 332412 max 332412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332412
Ave neighs/atom = 166.206
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 = 332.442299992019, Press = 424.173964786764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8080.1875   -8080.1875   -8166.3171   -8166.3171    333.33052    333.33052    22532.783    22532.783   -1767.4521   -1767.4521 
    6000   -8083.7109   -8083.7109   -8168.0009   -8168.0009    326.21123    326.21123    22496.086    22496.086     268.6991     268.6991 
Loop time of 23.1373 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.734 ns/day, 6.427 hours/ns, 43.220 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    | 22.812     | 22.812     | 22.812     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059712   | 0.059712   | 0.059712   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22222    | 0.22222    | 0.22222    |   0.0 |  0.96
Other   |            | 0.04354    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332384 ave 332384 max 332384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332384
Ave neighs/atom = 166.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.865821932042, Press = 38.2961133543892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8083.7109   -8083.7109   -8168.0009   -8168.0009    326.21123    326.21123    22496.086    22496.086     268.6991     268.6991 
    7000   -8078.8875   -8078.8875      -8166.5      -8166.5    339.06937    339.06937    22514.364    22514.364    395.47485    395.47485 
Loop time of 24.1383 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.579 ns/day, 6.705 hours/ns, 41.428 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    | 23.853     | 23.853     | 23.853     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059793   | 0.059793   | 0.059793   |   0.0 |  0.25
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19422    | 0.19422    | 0.19422    |   0.0 |  0.80
Other   |            | 0.03088    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332696 ave 332696 max 332696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332696
Ave neighs/atom = 166.348
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 = 335.621092968398, Press = 43.7633662870139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8078.8875   -8078.8875      -8166.5      -8166.5    339.06937    339.06937    22514.364    22514.364    395.47485    395.47485 
    8000   -8080.1548   -8080.1548   -8165.9994   -8165.9994    332.22749    332.22749    22496.968    22496.968    1891.9869    1891.9869 
Loop time of 23.609 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.660 ns/day, 6.558 hours/ns, 42.357 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    | 23.294     | 23.294     | 23.294     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080751   | 0.080751   | 0.080751   |   0.0 |  0.34
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17741    | 0.17741    | 0.17741    |   0.0 |  0.75
Other   |            | 0.05707    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332504 ave 332504 max 332504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332504
Ave neighs/atom = 166.252
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 = 334.809190267992, Press = -5.47899773271905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8080.1548   -8080.1548   -8165.9994   -8165.9994    332.22749    332.22749    22496.968    22496.968    1891.9869    1891.9869 
    9000    -8083.484    -8083.484   -8168.3803   -8168.3803    328.55755    328.55755    22497.378    22497.378     1722.044     1722.044 
Loop time of 23.8698 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.620 ns/day, 6.631 hours/ns, 41.894 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    | 23.58      | 23.58      | 23.58      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099444   | 0.099444   | 0.099444   |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15491    | 0.15491    | 0.15491    |   0.0 |  0.65
Other   |            | 0.0355     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332524 ave 332524 max 332524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332524
Ave neighs/atom = 166.262
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 = 333.997755825243, Press = -9.18822801237626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8083.484    -8083.484   -8168.3803   -8168.3803    328.55755    328.55755    22497.378    22497.378     1722.044     1722.044 
   10000   -8084.5157   -8084.5157   -8170.4691   -8170.4691     332.6487     332.6487    22488.359    22488.359    1590.9796    1590.9796 
Loop time of 23.1819 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.727 ns/day, 6.439 hours/ns, 43.137 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    | 22.893     | 22.893     | 22.893     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099398   | 0.099398   | 0.099398   |   0.0 |  0.43
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.1543     | 0.1543     | 0.1543     |   0.0 |  0.67
Other   |            | 0.03523    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332914 ave 332914 max 332914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332914
Ave neighs/atom = 166.457
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 = 333.808360775835, Press = 8.3786855438437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8084.5157   -8084.5157   -8170.4691   -8170.4691     332.6487     332.6487    22488.359    22488.359    1590.9796    1590.9796 
   11000   -8082.7543   -8082.7543   -8169.7032   -8169.7032    336.50098    336.50098    22493.886    22493.886    1599.2179    1599.2179 
Loop time of 22.9411 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.766 ns/day, 6.373 hours/ns, 43.590 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    | 22.662     | 22.662     | 22.662     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039534   | 0.039534   | 0.039534   |   0.0 |  0.17
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.22405    | 0.22405    | 0.22405    |   0.0 |  0.98
Other   |            | 0.01559    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332894 ave 332894 max 332894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332894
Ave neighs/atom = 166.447
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 = 333.24145364835, Press = -1.67826685898997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8082.7543   -8082.7543   -8169.7032   -8169.7032    336.50098    336.50098    22493.886    22493.886    1599.2179    1599.2179 
   12000   -8081.6579   -8081.6579   -8168.6468   -8168.6468    336.65604    336.65604    22477.926    22477.926    2678.0752    2678.0752 
Loop time of 23.3473 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.831 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    | 23.016     | 23.016     | 23.016     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079801   | 0.079801   | 0.079801   |   0.0 |  0.34
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.21534    | 0.21534    | 0.21534    |   0.0 |  0.92
Other   |            | 0.03574    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332886 ave 332886 max 332886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332886
Ave neighs/atom = 166.443
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 = 333.359817867284, Press = -0.110941099215356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8081.6579   -8081.6579   -8168.6468   -8168.6468    336.65604    336.65604    22477.926    22477.926    2678.0752    2678.0752 
   13000   -8081.7637   -8081.7637   -8167.8724   -8167.8724    333.24959    333.24959    22510.784    22510.784   -150.94522   -150.94522 
Loop time of 23.225 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.720 ns/day, 6.451 hours/ns, 43.057 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    | 22.972     | 22.972     | 22.972     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059571   | 0.059571   | 0.059571   |   0.0 |  0.26
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.15719    | 0.15719    | 0.15719    |   0.0 |  0.68
Other   |            | 0.03576    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332796 ave 332796 max 332796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332796
Ave neighs/atom = 166.398
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 = 333.142716212614, Press = 7.95837722304889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8081.7637   -8081.7637   -8167.8724   -8167.8724    333.24959    333.24959    22510.784    22510.784   -150.94522   -150.94522 
   14000   -8085.7776   -8085.7776   -8170.6723   -8170.6723    328.55144    328.55144     22485.54     22485.54    1863.6974    1863.6974 
Loop time of 22.4251 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.174     | 22.174     | 22.174     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039889   | 0.039889   | 0.039889   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19582    | 0.19582    | 0.19582    |   0.0 |  0.87
Other   |            | 0.01519    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332770 ave 332770 max 332770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332770
Ave neighs/atom = 166.385
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 = 332.887288918917, Press = 9.67533181147225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8085.7776   -8085.7776   -8170.6723   -8170.6723    328.55144    328.55144     22485.54     22485.54    1863.6974    1863.6974 
   15000   -8082.1692   -8082.1692   -8167.0256   -8167.0256    328.40319    328.40319    22527.381    22527.381   -683.54262   -683.54262 
Loop time of 20.1767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.282 ns/day, 5.605 hours/ns, 49.562 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    | 19.948     | 19.948     | 19.948     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038242   | 0.038242   | 0.038242   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1558     | 0.1558     | 0.1558     |   0.0 |  0.77
Other   |            | 0.03502    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332890 ave 332890 max 332890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332890
Ave neighs/atom = 166.445
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 = 332.818552335712, Press = -4.53120228654282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8082.1692   -8082.1692   -8167.0256   -8167.0256    328.40319    328.40319    22527.381    22527.381   -683.54262   -683.54262 
   16000   -8078.3128   -8078.3128   -8164.6257   -8164.6257    334.04011    334.04011    22514.867    22514.867     223.8569     223.8569 
Loop time of 20.942 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.126 ns/day, 5.817 hours/ns, 47.751 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.657     | 20.657     | 20.657     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077577   | 0.077577   | 0.077577   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19343    | 0.19343    | 0.19343    |   0.0 |  0.92
Other   |            | 0.01446    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332432 ave 332432 max 332432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332432
Ave neighs/atom = 166.216
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 = 332.960384786136, Press = 8.92457789148761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8078.3128   -8078.3128   -8164.6257   -8164.6257    334.04011    334.04011    22514.867    22514.867     223.8569     223.8569 
   17000   -8083.9391   -8083.9391   -8168.6114   -8168.6114    327.69075    327.69075    22533.644    22533.644   -2312.1226   -2312.1226 
Loop time of 16.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.203 ns/day, 4.613 hours/ns, 60.219 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.388     | 16.388     | 16.388     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058889   | 0.058889   | 0.058889   |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14399    | 0.14399    | 0.14399    |   0.0 |  0.87
Other   |            | 0.01542    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332448 ave 332448 max 332448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332448
Ave neighs/atom = 166.224
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 = 333.149301491402, Press = 0.789485762163778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8083.9391   -8083.9391   -8168.6114   -8168.6114    327.69075    327.69075    22533.644    22533.644   -2312.1226   -2312.1226 
   18000   -8079.4101   -8079.4101   -8166.2413   -8166.2413    336.04576    336.04576    22522.268    22522.268   -413.11122   -413.11122 
Loop time of 17.4104 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.963 ns/day, 4.836 hours/ns, 57.437 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.102     | 17.102     | 17.102     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11843    | 0.11843    | 0.11843    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15497    | 0.15497    | 0.15497    |   0.0 |  0.89
Other   |            | 0.03491    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332776 ave 332776 max 332776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332776
Ave neighs/atom = 166.388
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 = 333.382784621238, Press = 0.28688667115832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8079.4101   -8079.4101   -8166.2413   -8166.2413    336.04576    336.04576    22522.268    22522.268   -413.11122   -413.11122 
   19000   -8084.9805   -8084.9805    -8168.733    -8168.733    324.13077    324.13077    22552.263    22552.263   -4707.4867   -4707.4867 
Loop time of 17.2443 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.010 ns/day, 4.790 hours/ns, 57.990 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.976     | 16.976     | 16.976     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059244   | 0.059244   | 0.059244   |   0.0 |  0.34
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.17389    | 0.17389    | 0.17389    |   0.0 |  1.01
Other   |            | 0.03548    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332358 ave 332358 max 332358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332358
Ave neighs/atom = 166.179
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 = 333.403902549754, Press = -1.59334988170053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8084.9805   -8084.9805    -8168.733    -8168.733    324.13077    324.13077    22552.263    22552.263   -4707.4867   -4707.4867 
   20000    -8080.496    -8080.496   -8167.8714   -8167.8714    338.15212    338.15212    22497.861    22497.861    1835.4505    1835.4505 
Loop time of 17.8552 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.839 ns/day, 4.960 hours/ns, 56.006 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.646     | 17.646     | 17.646     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039738   | 0.039738   | 0.039738   |   0.0 |  0.22
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.15363    | 0.15363    | 0.15363    |   0.0 |  0.86
Other   |            | 0.01568    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  332214 ave 332214 max 332214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332214
Ave neighs/atom = 166.107
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
22509.6421511968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0