# 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 = 0.000339031 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -8169.1541   -8169.1541   -8244.9014   -8244.9014       293.15       293.15    22301.434    22301.434       3627.8       3627.8 
    1000   -8106.1048   -8106.1048   -8180.5126   -8180.5126    287.96604    287.96604    22484.092    22484.092   -1738.1079   -1738.1079 
Loop time of 23.2012 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.724 ns/day, 6.445 hours/ns, 43.101 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    | 22.852     | 22.852     | 22.852     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060688   | 0.060688   | 0.060688   |   0.0 |  0.26
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.25324    | 0.25324    | 0.25324    |   0.0 |  1.09
Other   |            | 0.03568    |            |       |  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   -8106.1048   -8106.1048   -8180.5126   -8180.5126    287.96604    287.96604    22484.092    22484.092   -1738.1079   -1738.1079 
    2000   -8098.1701   -8098.1701   -8176.4805   -8176.4805    303.06949    303.06949    22441.623    22441.623    3511.9719    3511.9719 
Loop time of 23.7773 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.634 ns/day, 6.605 hours/ns, 42.057 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    | 23.467     | 23.467     | 23.467     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14106    | 0.14106    | 0.14106    |   0.0 |  0.59
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.15248    | 0.15248    | 0.15248    |   0.0 |  0.64
Other   |            | 0.01626    |            |       |  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:  333316 ave 333316 max 333316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333316
Ave neighs/atom = 166.658
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   -8098.1701   -8098.1701   -8176.4805   -8176.4805    303.06949    303.06949    22441.623    22441.623    3511.9719    3511.9719 
    3000   -8105.0912   -8105.0912   -8178.2072   -8178.2072    282.96647    282.96647    22484.947    22484.947   -2062.3699   -2062.3699 
Loop time of 23.2867 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.710 ns/day, 6.469 hours/ns, 42.943 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    | 23.002     | 23.002     | 23.002     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059414   | 0.059414   | 0.059414   |   0.0 |  0.26
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.19047    | 0.19047    | 0.19047    |   0.0 |  0.82
Other   |            | 0.03521    |            |       |  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:  333708 ave 333708 max 333708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333708
Ave neighs/atom = 166.854
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   -8105.0912   -8105.0912   -8178.2072   -8178.2072    282.96647    282.96647    22484.947    22484.947   -2062.3699   -2062.3699 
    4000   -8101.2617   -8101.2617   -8177.5925   -8177.5925    295.40799    295.40799     22491.33     22491.33   -2019.5882   -2019.5882 
Loop time of 24.0163 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.598 ns/day, 6.671 hours/ns, 41.638 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    | 23.747     | 23.747     | 23.747     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12179    | 0.12179    | 0.12179    |   0.0 |  0.51
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.13153    | 0.13153    | 0.13153    |   0.0 |  0.55
Other   |            | 0.01581    |            |       |  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:  333470 ave 333470 max 333470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333470
Ave neighs/atom = 166.735
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   -8101.2617   -8101.2617   -8177.5925   -8177.5925    295.40799    295.40799     22491.33     22491.33   -2019.5882   -2019.5882 
    5000   -8099.2086   -8099.2086   -8174.8884   -8174.8884    292.88873    292.88873    22510.031    22510.031   -2522.0437   -2522.0437 
Loop time of 22.7978 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.790 ns/day, 6.333 hours/ns, 43.864 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    | 22.572     | 22.572     | 22.572     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060299   | 0.060299   | 0.060299   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.66
Other   |            | 0.01496    |            |       |  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:  333338 ave 333338 max 333338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333338
Ave neighs/atom = 166.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.095319349256, Press = -6.46440256390838
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   -8099.2086   -8099.2086   -8174.8884   -8174.8884    292.88873    292.88873    22510.031    22510.031   -2522.0437   -2522.0437 
    6000   -8102.8762   -8102.8762    -8178.273    -8178.273    291.79339    291.79339    22480.505    22480.505   -1729.3786   -1729.3786 
Loop time of 22.9919 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.758 ns/day, 6.387 hours/ns, 43.494 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    | 22.723     | 22.723     | 22.723     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079708   | 0.079708   | 0.079708   |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17436    | 0.17436    | 0.17436    |   0.0 |  0.76
Other   |            | 0.015      |            |       |  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:  332906 ave 332906 max 332906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332906
Ave neighs/atom = 166.453
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 = 294.771375594372, Press = -5.74957983516888
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   -8102.8762   -8102.8762    -8178.273    -8178.273    291.79339    291.79339    22480.505    22480.505   -1729.3786   -1729.3786 
    7000   -8099.5147   -8099.5147   -8179.6896   -8179.6896     310.2851     310.2851     22461.29     22461.29    104.59717    104.59717 
Loop time of 23.5715 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.665 ns/day, 6.548 hours/ns, 42.424 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.28      | 23.28      | 23.28      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079986   | 0.079986   | 0.079986   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19658    | 0.19658    | 0.19658    |   0.0 |  0.83
Other   |            | 0.01489    |            |       |  0.06

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:  333510 ave 333510 max 333510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333510
Ave neighs/atom = 166.755
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 = 294.892782032996, Press = 11.2428775518941
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   -8099.5147   -8099.5147   -8179.6896   -8179.6896     310.2851     310.2851     22461.29     22461.29    104.59717    104.59717 
    8000   -8103.5635   -8103.5635   -8179.4125   -8179.4125    293.54331    293.54331    22450.724    22450.724    948.20802    948.20802 
Loop time of 22.9165 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.770 ns/day, 6.366 hours/ns, 43.637 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    | 22.662     | 22.662     | 22.662     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079645   | 0.079645   | 0.079645   |   0.0 |  0.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.13961    | 0.13961    | 0.13961    |   0.0 |  0.61
Other   |            | 0.03494    |            |       |  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:  333732 ave 333732 max 333732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333732
Ave neighs/atom = 166.866
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 = 294.263104388235, Press = 39.5786778214125
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   -8103.5635   -8103.5635   -8179.4125   -8179.4125    293.54331    293.54331    22450.724    22450.724    948.20802    948.20802 
    9000   -8101.4104   -8101.4104   -8176.9443   -8176.9443    292.32377    292.32377    22448.991    22448.991    2485.4379    2485.4379 
Loop time of 23.3702 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.697 ns/day, 6.492 hours/ns, 42.789 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.091     | 23.091     | 23.091     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10245    | 0.10245    | 0.10245    |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16184    | 0.16184    | 0.16184    |   0.0 |  0.69
Other   |            | 0.01513    |            |       |  0.06

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:  333818 ave 333818 max 333818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333818
Ave neighs/atom = 166.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.420339503359, Press = 10.6458366279463
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   -8101.4104   -8101.4104   -8176.9443   -8176.9443    292.32377    292.32377    22448.991    22448.991    2485.4379    2485.4379 
   10000   -8105.4221   -8105.4221   -8179.3399   -8179.3399    286.06972    286.06972    22423.393    22423.393     3640.044     3640.044 
Loop time of 23.2475 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.717 ns/day, 6.458 hours/ns, 43.015 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    | 22.876     | 22.876     | 22.876     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12865    | 0.12865    | 0.12865    |   0.0 |  0.55
Output  | 0.0043979  | 0.0043979  | 0.0043979  |   0.0 |  0.02
Modify  | 0.22378    | 0.22378    | 0.22378    |   0.0 |  0.96
Other   |            | 0.01452    |            |       |  0.06

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:  333526 ave 333526 max 333526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333526
Ave neighs/atom = 166.763
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.104166793465, Press = 19.5866865723432
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   -8105.4221   -8105.4221   -8179.3399   -8179.3399    286.06972    286.06972    22423.393    22423.393     3640.044     3640.044 
   11000   -8100.9331   -8100.9331   -8176.7142   -8176.7142     293.2805     293.2805    22474.296    22474.296   -324.84236   -324.84236 
Loop time of 23.049 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.749 ns/day, 6.403 hours/ns, 43.386 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    | 22.728     | 22.728     | 22.728     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054615   | 0.054615   | 0.054615   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25131    | 0.25131    | 0.25131    |   0.0 |  1.09
Other   |            | 0.01521    |            |       |  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:  333916 ave 333916 max 333916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333916
Ave neighs/atom = 166.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.782586510793, Press = 4.95260336402772
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   -8100.9331   -8100.9331   -8176.7142   -8176.7142     293.2805     293.2805    22474.296    22474.296   -324.84236   -324.84236 
   12000   -8098.8077   -8098.8077   -8176.5547   -8176.5547    300.88888    300.88888    22442.916    22442.916    2579.2324    2579.2324 
Loop time of 22.8348 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.784 ns/day, 6.343 hours/ns, 43.793 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    | 22.497     | 22.497     | 22.497     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05986    | 0.05986    | 0.05986    |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26264    | 0.26264    | 0.26264    |   0.0 |  1.15
Other   |            | 0.01481    |            |       |  0.06

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:  333454 ave 333454 max 333454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333454
Ave neighs/atom = 166.727
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.848025059205, Press = 6.30120854906004
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   -8098.8077   -8098.8077   -8176.5547   -8176.5547    300.88888    300.88888    22442.916    22442.916    2579.2324    2579.2324 
   13000   -8103.3724   -8103.3724   -8177.9515   -8177.9515    288.62873    288.62873     22465.97     22465.97    383.13721    383.13721 
Loop time of 22.8259 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.341 hours/ns, 43.810 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    | 22.51      | 22.51      | 22.51      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079768   | 0.079768   | 0.079768   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.88
Other   |            | 0.0346     |            |       |  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:  333496 ave 333496 max 333496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333496
Ave neighs/atom = 166.748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.884928547703, Press = 7.47849953026519
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   -8103.3724   -8103.3724   -8177.9515   -8177.9515    288.62873    288.62873     22465.97     22465.97    383.13721    383.13721 
   14000   -8100.5129   -8100.5129   -8175.2989   -8175.2989     289.4297     289.4297    22450.416    22450.416    2020.5782    2020.5782 
Loop time of 21.0446 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.106 ns/day, 5.846 hours/ns, 47.518 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.704     | 20.704     | 20.704     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079578   | 0.079578   | 0.079578   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24567    | 0.24567    | 0.24567    |   0.0 |  1.17
Other   |            | 0.01518    |            |       |  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:  333590 ave 333590 max 333590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333590
Ave neighs/atom = 166.795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.097586830314, Press = 2.84894990775995
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   -8100.5129   -8100.5129   -8175.2989   -8175.2989     289.4297     289.4297    22450.416    22450.416    2020.5782    2020.5782 
   15000   -8099.5299   -8099.5299   -8177.4987   -8177.4987    301.74739    301.74739     22465.42     22465.42    588.44442    588.44442 
Loop time of 21.5314 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.013 ns/day, 5.981 hours/ns, 46.444 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.199     | 21.199     | 21.199     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099931   | 0.099931   | 0.099931   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21779    | 0.21779    | 0.21779    |   0.0 |  1.01
Other   |            | 0.01492    |            |       |  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:  333380 ave 333380 max 333380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333380
Ave neighs/atom = 166.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.048881704964, Press = 4.86054780793178
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   -8099.5299   -8099.5299   -8177.4987   -8177.4987    301.74739    301.74739     22465.42     22465.42    588.44442    588.44442 
   16000   -8105.1007   -8105.1007   -8178.5514   -8178.5514    284.26205    284.26205    22438.571    22438.571    2431.9465    2431.9465 
Loop time of 19.3106 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.785 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.083     | 19.083     | 19.083     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038333   | 0.038333   | 0.038333   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1346     | 0.1346     | 0.1346     |   0.0 |  0.70
Other   |            | 0.0545     |            |       |  0.28

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:  333536 ave 333536 max 333536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333536
Ave neighs/atom = 166.768
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.914957104634, Press = -2.03360819320666
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   -8105.1007   -8105.1007   -8178.5514   -8178.5514    284.26205    284.26205    22438.571    22438.571    2431.9465    2431.9465 
   17000   -8101.1847   -8101.1847   -8177.4744   -8177.4744    295.24916    295.24916    22462.649    22462.649    1284.8156    1284.8156 
Loop time of 18.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.725 ns/day, 5.079 hours/ns, 54.687 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.026     | 18.026     | 18.026     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071446   | 0.071446   | 0.071446   |   0.0 |  0.39
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.84
Other   |            | 0.03482    |            |       |  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:  333700 ave 333700 max 333700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333700
Ave neighs/atom = 166.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.764670466272, Press = 3.0489394982195
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   -8101.1847   -8101.1847   -8177.4744   -8177.4744    295.24916    295.24916    22462.649    22462.649    1284.8156    1284.8156 
   18000   -8102.0974   -8102.0974   -8178.8729   -8178.8729    297.12907    297.12907    22436.227    22436.227    3224.2556    3224.2556 
Loop time of 18.2244 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.741 ns/day, 5.062 hours/ns, 54.872 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.935     | 17.935     | 17.935     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078716   | 0.078716   | 0.078716   |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.15541    | 0.15541    | 0.15541    |   0.0 |  0.85
Other   |            | 0.05507    |            |       |  0.30

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:  333596 ave 333596 max 333596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333596
Ave neighs/atom = 166.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.698942683437, Press = -1.04832639389696
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   -8102.0974   -8102.0974   -8178.8729   -8178.8729    297.12907    297.12907    22436.227    22436.227    3224.2556    3224.2556 
   19000    -8103.405    -8103.405   -8178.6578   -8178.6578    291.23611    291.23611    22469.188    22469.188   -171.21578   -171.21578 
Loop time of 17.2185 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.018 ns/day, 4.783 hours/ns, 58.077 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.971     | 16.971     | 16.971     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038379   | 0.038379   | 0.038379   |   0.0 |  0.22
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17401    | 0.17401    | 0.17401    |   0.0 |  1.01
Other   |            | 0.03459    |            |       |  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:  333732 ave 333732 max 333732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333732
Ave neighs/atom = 166.866
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.897570013191, Press = 11.5467455160004
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    -8103.405    -8103.405   -8178.6578   -8178.6578    291.23611    291.23611    22469.188    22469.188   -171.21578   -171.21578 
   20000   -8100.5456   -8100.5456   -8177.7785   -8177.7785    298.89939    298.89939    22457.411    22457.411    1279.0461    1279.0461 
Loop time of 19.0957 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.525 ns/day, 5.304 hours/ns, 52.368 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.858     | 18.858     | 18.858     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088735   | 0.088735   | 0.088735   |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13493    | 0.13493    | 0.13493    |   0.0 |  0.71
Other   |            | 0.01445    |            |       |  0.08

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:  333462 ave 333462 max 333462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333462
Ave neighs/atom = 166.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.958877688494, Press = 3.53180750820231
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 
   20000   -8100.5456   -8100.5456   -8177.7785   -8177.7785    298.89939    298.89939    22457.411    22457.411    1279.0461    1279.0461 
   21000   -8105.2771   -8105.2771   -8179.5042   -8179.5042     287.2665     287.2665    22476.218    22476.218   -1012.2428   -1012.2428 
Loop time of 15.0954 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.724 ns/day, 4.193 hours/ns, 66.245 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.847     | 14.847     | 14.847     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058698   | 0.058698   | 0.058698   |   0.0 |  0.39
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17481    | 0.17481    | 0.17481    |   0.0 |  1.16
Other   |            | 0.01497    |            |       |  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:  333748 ave 333748 max 333748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333748
Ave neighs/atom = 166.874
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.950680545357, Press = 1.51985497325402
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 
   21000   -8105.2771   -8105.2771   -8179.5042   -8179.5042     287.2665     287.2665    22476.218    22476.218   -1012.2428   -1012.2428 
   22000   -8099.8616   -8099.8616   -8176.9194   -8176.9194    298.22169    298.22169    22467.094    22467.094    554.88748    554.88748 
Loop time of 14.7318 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.865 ns/day, 4.092 hours/ns, 67.880 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.526     | 14.526     | 14.526     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038312   | 0.038312   | 0.038312   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15358    | 0.15358    | 0.15358    |   0.0 |  1.04
Other   |            | 0.0143     |            |       |  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:  333502 ave 333502 max 333502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333502
Ave neighs/atom = 166.751
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.975062743552, Press = 2.50092510487684
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 
   22000   -8099.8616   -8099.8616   -8176.9194   -8176.9194    298.22169    298.22169    22467.094    22467.094    554.88748    554.88748 
   23000   -8102.5482   -8102.5482   -8178.9999   -8178.9999    295.87626    295.87626    22460.692    22460.692    416.26992    416.26992 
Loop time of 16.1661 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.345 ns/day, 4.491 hours/ns, 61.858 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.92      | 15.92      | 15.92      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097954   | 0.097954   | 0.097954   |   0.0 |  0.61
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.13366    | 0.13366    | 0.13366    |   0.0 |  0.83
Other   |            | 0.01422    |            |       |  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:  333498 ave 333498 max 333498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333498
Ave neighs/atom = 166.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.148687473178, Press = 2.10809140190186
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 
   23000   -8102.5482   -8102.5482   -8178.9999   -8178.9999    295.87626    295.87626    22460.692    22460.692    416.26992    416.26992 
   24000   -8100.3494   -8100.3494   -8176.9152   -8176.9152    296.31753    296.31753    22479.409    22479.409    725.82147    725.82147 
Loop time of 14.8625 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.813 ns/day, 4.128 hours/ns, 67.283 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.675     | 14.675     | 14.675     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058784   | 0.058784   | 0.058784   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11482    | 0.11482    | 0.11482    |   0.0 |  0.77
Other   |            | 0.01436    |            |       |  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:  333608 ave 333608 max 333608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333608
Ave neighs/atom = 166.804
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.133303666445, Press = -2.19191332487079
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 
   24000   -8100.3494   -8100.3494   -8176.9152   -8176.9152    296.31753    296.31753    22479.409    22479.409    725.82147    725.82147 
   25000   -8103.6747   -8103.6747   -8175.9448   -8175.9448    279.69251    279.69251    22443.991    22443.991    3046.1996    3046.1996 
Loop time of 16.0723 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.376 ns/day, 4.465 hours/ns, 62.219 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.845     | 15.845     | 15.845     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078741   | 0.078741   | 0.078741   |   0.0 |  0.49
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13355    | 0.13355    | 0.13355    |   0.0 |  0.83
Other   |            | 0.01461    |            |       |  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:  333472 ave 333472 max 333472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333472
Ave neighs/atom = 166.736
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.001061479404, Press = 1.27470710068462
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 
   25000   -8103.6747   -8103.6747   -8175.9448   -8175.9448    279.69251    279.69251    22443.991    22443.991    3046.1996    3046.1996 
   26000   -8104.1623   -8104.1623   -8177.6056   -8177.6056    284.23307    284.23307     22487.41     22487.41   -1579.7391   -1579.7391 
Loop time of 14.8931 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.801 ns/day, 4.137 hours/ns, 67.145 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.601     | 14.601     | 14.601     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080112   | 0.080112   | 0.080112   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19658    | 0.19658    | 0.19658    |   0.0 |  1.32
Other   |            | 0.0149     |            |       |  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:  333490 ave 333490 max 333490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333490
Ave neighs/atom = 166.745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.969523402602, Press = 3.12354801374597
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 
   26000   -8104.1623   -8104.1623   -8177.6056   -8177.6056    284.23307    284.23307     22487.41     22487.41   -1579.7391   -1579.7391 
   27000   -8098.9854   -8098.9854   -8176.6846   -8176.6846    300.70399    300.70399      22473.5      22473.5    394.54355    394.54355 
Loop time of 16.3052 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.299 ns/day, 4.529 hours/ns, 61.330 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.138     | 16.138     | 16.138     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058703   | 0.058703   | 0.058703   |   0.0 |  0.36
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.094224   | 0.094224   | 0.094224   |   0.0 |  0.58
Other   |            | 0.0145     |            |       |  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:  333302 ave 333302 max 333302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333302
Ave neighs/atom = 166.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
22469.6382774148

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0