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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.3040000274777412*${_u_distance}
variable latticeconst_converted equal 3.3040000274777412*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30400002747774
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000290155 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36067.8393638753    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8393638753/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8393638753/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8393638753/(1*1*${_u_distance})
variable      V0_metal equal 36067.8393638753/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8393638753*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8393638753 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 = 7.58191
  ghost atom cutoff = 7.58191
  binsize = 3.79095, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.58191
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16124.253   -16124.253       -16200       -16200       293.15       293.15    36067.839    36067.839    2243.1442    2243.1442 
    1000   -16046.641   -16046.641   -16124.104   -16124.104    299.79091    299.79091    36153.735    36153.735    3501.8689    3501.8689 
Loop time of 9.06261 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.534 ns/day, 2.517 hours/ns, 110.344 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    | 8.8214     | 8.8214     | 8.8214     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06451    | 0.06451    | 0.06451    |   0.0 |  0.71
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16511    | 0.16511    | 0.16511    |   0.0 |  1.82
Other   |            | 0.01159    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16046.641   -16046.641   -16124.104   -16124.104    299.79091    299.79091    36153.735    36153.735    3501.8689    3501.8689 
    2000   -16046.403   -16046.403   -16125.319   -16125.319    305.41286    305.41286     36174.29     36174.29    2426.6961    2426.6961 
Loop time of 9.46206 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.131 ns/day, 2.628 hours/ns, 105.685 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2616     | 9.2616     | 9.2616     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024622   | 0.024622   | 0.024622   |   0.0 |  0.26
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.16492    | 0.16492    | 0.16492    |   0.0 |  1.74
Other   |            | 0.01087    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222832 ave 222832 max 222832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222832
Ave neighs/atom = 111.416
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16046.403   -16046.403   -16125.319   -16125.319    305.41286    305.41286     36174.29     36174.29    2426.6961    2426.6961 
    3000   -16047.884   -16047.884   -16128.025   -16128.025    310.15383    310.15383    36211.748    36211.748    486.64412    486.64412 
Loop time of 7.40599 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.666 ns/day, 2.057 hours/ns, 135.026 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.278      | 7.278      | 7.278      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024402   | 0.024402   | 0.024402   |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.092624   | 0.092624   | 0.092624   |   0.0 |  1.25
Other   |            | 0.01094    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  223030 ave 223030 max 223030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223030
Ave neighs/atom = 111.515
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16047.884   -16047.884   -16128.025   -16128.025    310.15383    310.15383    36211.748    36211.748    486.64412    486.64412 
    4000   -16044.271   -16044.271   -16124.845   -16124.845    311.83025    311.83025    36252.159    36252.159   -1498.6023   -1498.6023 
Loop time of 9.11087 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.483 ns/day, 2.531 hours/ns, 109.759 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9065     | 8.9065     | 8.9065     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064298   | 0.064298   | 0.064298   |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.129      | 0.129      | 0.129      |   0.0 |  1.42
Other   |            | 0.01103    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  223032 ave 223032 max 223032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223032
Ave neighs/atom = 111.516
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16044.271   -16044.271   -16124.845   -16124.845    311.83025    311.83025    36252.159    36252.159   -1498.6023   -1498.6023 
    5000   -16049.575   -16049.575   -16119.885   -16119.885    272.10542    272.10542     36228.65     36228.65   -708.13502   -708.13502 
Loop time of 7.91405 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.917 ns/day, 2.198 hours/ns, 126.358 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7337     | 7.7337     | 7.7337     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024758   | 0.024758   | 0.024758   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14476    | 0.14476    | 0.14476    |   0.0 |  1.83
Other   |            | 0.01085    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222862 ave 222862 max 222862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222862
Ave neighs/atom = 111.431
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 = 284.163595782645, Press = 128.321447095484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16049.575   -16049.575   -16119.885   -16119.885    272.10542    272.10542     36228.65     36228.65   -708.13502   -708.13502 
    6000   -16046.426   -16046.426   -16124.059   -16124.059    300.44543    300.44543    36242.578    36242.578    -1111.312    -1111.312 
Loop time of 8.87135 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.739 ns/day, 2.464 hours/ns, 112.722 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6883     | 8.6883     | 8.6883     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024155   | 0.024155   | 0.024155   |   0.0 |  0.27
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14809    | 0.14809    | 0.14809    |   0.0 |  1.67
Other   |            | 0.01079    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222604 ave 222604 max 222604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222604
Ave neighs/atom = 111.302
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 = 292.701880318058, Press = -8.01360057535297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16046.426   -16046.426   -16124.059   -16124.059    300.44543    300.44543    36242.578    36242.578    -1111.312    -1111.312 
    7000   -16047.877   -16047.877   -16125.168   -16125.168    299.12663    299.12663    36276.172    36276.172   -2842.7987   -2842.7987 
Loop time of 9.31667 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.274 ns/day, 2.588 hours/ns, 107.334 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9739     | 8.9739     | 8.9739     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14431    | 0.14431    | 0.14431    |   0.0 |  1.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18748    | 0.18748    | 0.18748    |   0.0 |  2.01
Other   |            | 0.01095    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222766 ave 222766 max 222766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222766
Ave neighs/atom = 111.383
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 = 293.337665418217, Press = -3.35497332725326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16047.877   -16047.877   -16125.168   -16125.168    299.12663    299.12663    36276.172    36276.172   -2842.7987   -2842.7987 
    8000   -16044.865   -16044.865   -16118.091   -16118.091    283.39518    283.39518    36252.444    36252.444   -1384.0427   -1384.0427 
Loop time of 8.65305 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.985 ns/day, 2.404 hours/ns, 115.566 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3787     | 8.3787     | 8.3787     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06479    | 0.06479    | 0.06479    |   0.0 |  0.75
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19848    | 0.19848    | 0.19848    |   0.0 |  2.29
Other   |            | 0.01102    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222836 ave 222836 max 222836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222836
Ave neighs/atom = 111.418
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 = 293.471090992074, Press = 9.45536447888988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16044.865   -16044.865   -16118.091   -16118.091    283.39518    283.39518    36252.444    36252.444   -1384.0427   -1384.0427 
    9000   -16049.264   -16049.264   -16121.822   -16121.822    280.80872    280.80872    36264.797    36264.797   -2252.9025   -2252.9025 
Loop time of 9.4109 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.181 ns/day, 2.614 hours/ns, 106.260 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    | 9.1868     | 9.1868     | 9.1868     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084746   | 0.084746   | 0.084746   |   0.0 |  0.90
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12832    | 0.12832    | 0.12832    |   0.0 |  1.36
Other   |            | 0.01098    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222426 ave 222426 max 222426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222426
Ave neighs/atom = 111.213
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 = 293.913141114043, Press = 12.3472103867303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16049.264   -16049.264   -16121.822   -16121.822    280.80872    280.80872    36264.797    36264.797   -2252.9025   -2252.9025 
   10000    -16048.26    -16048.26   -16121.741   -16121.741     284.3768     284.3768    36264.507    36264.507   -2503.6275   -2503.6275 
Loop time of 7.87251 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.975 ns/day, 2.187 hours/ns, 127.024 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6889     | 7.6889     | 7.6889     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044349   | 0.044349   | 0.044349   |   0.0 |  0.56
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.12833    | 0.12833    | 0.12833    |   0.0 |  1.63
Other   |            | 0.0109     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222716 ave 222716 max 222716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222716
Ave neighs/atom = 111.358
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 = 293.966717680655, Press = 5.84620442103389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -16048.26    -16048.26   -16121.741   -16121.741     284.3768     284.3768    36264.507    36264.507   -2503.6275   -2503.6275 
   11000   -16048.844   -16048.844   -16124.775   -16124.775    293.85998    293.85998    36201.523    36201.523    823.34936    823.34936 
Loop time of 7.94506 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.875 ns/day, 2.207 hours/ns, 125.864 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7819     | 7.7819     | 7.7819     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024205   | 0.024205   | 0.024205   |   0.0 |  0.30
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1281     | 0.1281     | 0.1281     |   0.0 |  1.61
Other   |            | 0.01082    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222530 ave 222530 max 222530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222530
Ave neighs/atom = 111.265
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 = 293.63157836137, Press = -2.09694332765077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16048.844   -16048.844   -16124.775   -16124.775    293.85998    293.85998    36201.523    36201.523    823.34936    823.34936 
   12000   -16048.452   -16048.452   -16124.551   -16124.551     294.5087     294.5087    36187.482    36187.482    1735.0643    1735.0643 
Loop time of 9.13213 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.461 ns/day, 2.537 hours/ns, 109.503 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8688     | 8.8688     | 8.8688     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064544   | 0.064544   | 0.064544   |   0.0 |  0.71
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1879     | 0.1879     | 0.1879     |   0.0 |  2.06
Other   |            | 0.01088    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222730 ave 222730 max 222730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222730
Ave neighs/atom = 111.365
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 = 293.682986605608, Press = 6.93387176027495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16048.452   -16048.452   -16124.551   -16124.551     294.5087     294.5087    36187.482    36187.482    1735.0643    1735.0643 
   13000   -16051.219   -16051.219   -16125.504   -16125.504    287.48997    287.48997    36228.119    36228.119   -650.68736   -650.68736 
Loop time of 8.82408 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.791 ns/day, 2.451 hours/ns, 113.326 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6196     | 8.6196     | 8.6196     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044582   | 0.044582   | 0.044582   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14879    | 0.14879    | 0.14879    |   0.0 |  1.69
Other   |            | 0.01106    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222882 ave 222882 max 222882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222882
Ave neighs/atom = 111.441
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 = 293.570993486136, Press = 7.86613774593512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16051.219   -16051.219   -16125.504   -16125.504    287.48997    287.48997    36228.119    36228.119   -650.68736   -650.68736 
   14000   -16050.132   -16050.132   -16125.349   -16125.349    291.10003    291.10003    36262.938    36262.938    -2437.099    -2437.099 
Loop time of 7.70575 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.212 ns/day, 2.140 hours/ns, 129.773 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4421     | 7.4421     | 7.4421     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024203   | 0.024203   | 0.024203   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22849    | 0.22849    | 0.22849    |   0.0 |  2.97
Other   |            | 0.01094    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222856 ave 222856 max 222856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222856
Ave neighs/atom = 111.428
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 = 293.350369646569, Press = 4.63472607312089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16050.132   -16050.132   -16125.349   -16125.349    291.10003    291.10003    36262.938    36262.938    -2437.099    -2437.099 
   15000   -16048.702   -16048.702   -16120.564   -16120.564    278.11704    278.11704    36237.563    36237.563   -953.15318   -953.15318 
Loop time of 9.35609 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.235 ns/day, 2.599 hours/ns, 106.882 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    | 9.2128     | 9.2128     | 9.2128     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024136   | 0.024136   | 0.024136   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10832    | 0.10832    | 0.10832    |   0.0 |  1.16
Other   |            | 0.01081    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222672 ave 222672 max 222672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222672
Ave neighs/atom = 111.336
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 = 293.181774270251, Press = 1.57865653199808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16048.702   -16048.702   -16120.564   -16120.564    278.11704    278.11704    36237.563    36237.563   -953.15318   -953.15318 
   16000   -16048.941   -16048.941    -16125.81    -16125.81    297.49016    297.49016     36216.84     36216.84    168.72757    168.72757 
Loop time of 9.12835 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.465 ns/day, 2.536 hours/ns, 109.549 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    | 8.9242     | 8.9242     | 8.9242     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02477    | 0.02477    | 0.02477    |   0.0 |  0.27
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16844    | 0.16844    | 0.16844    |   0.0 |  1.85
Other   |            | 0.01091    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222386 ave 222386 max 222386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222386
Ave neighs/atom = 111.193
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 = 293.134553917282, Press = 3.0551630555507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16048.941   -16048.941    -16125.81    -16125.81    297.49016    297.49016     36216.84     36216.84    168.72757    168.72757 
   17000   -16050.756   -16050.756   -16122.211   -16122.211    276.53872    276.53872    36239.268    36239.268   -1011.3131   -1011.3131 
Loop time of 8.30504 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.403 ns/day, 2.307 hours/ns, 120.409 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0812     | 8.0812     | 8.0812     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04486    | 0.04486    | 0.04486    |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14804    | 0.14804    | 0.14804    |   0.0 |  1.78
Other   |            | 0.03092    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222858 ave 222858 max 222858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222858
Ave neighs/atom = 111.429
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 = 292.871750586727, Press = 3.42071352704731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16050.756   -16050.756   -16122.211   -16122.211    276.53872    276.53872    36239.268    36239.268   -1011.3131   -1011.3131 
   18000   -16045.649   -16045.649   -16124.287   -16124.287    304.33811    304.33811     36232.65     36232.65   -585.53043   -585.53043 
Loop time of 9.05184 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.545 ns/day, 2.514 hours/ns, 110.475 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    | 8.7668     | 8.7668     | 8.7668     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064818   | 0.064818   | 0.064818   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16916    | 0.16916    | 0.16916    |   0.0 |  1.87
Other   |            | 0.051      |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222650 ave 222650 max 222650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222650
Ave neighs/atom = 111.325
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 = 292.965598914216, Press = 1.50331908061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16045.649   -16045.649   -16124.287   -16124.287    304.33811    304.33811     36232.65     36232.65   -585.53043   -585.53043 
   19000   -16048.865   -16048.865   -16125.226   -16125.226    295.52485    295.52485    36216.706    36216.706    114.27306    114.27306 
Loop time of 9.52479 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.071 ns/day, 2.646 hours/ns, 104.989 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    | 9.3408     | 9.3408     | 9.3408     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024499   | 0.024499   | 0.024499   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12842    | 0.12842    | 0.12842    |   0.0 |  1.35
Other   |            | 0.03102    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222652 ave 222652 max 222652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222652
Ave neighs/atom = 111.326
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 = 293.008391789713, Press = 2.94253039719845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16048.865   -16048.865   -16125.226   -16125.226    295.52485    295.52485    36216.706    36216.706    114.27306    114.27306 
   20000   -16047.028   -16047.028    -16123.85    -16123.85    297.30958    297.30958    36274.547    36274.547   -2782.1254   -2782.1254 
Loop time of 8.01596 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.778 ns/day, 2.227 hours/ns, 124.751 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.722      | 7.722      | 7.722      |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024483   | 0.024483   | 0.024483   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25838    | 0.25838    | 0.25838    |   0.0 |  3.22
Other   |            | 0.01102    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222756 ave 222756 max 222756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222756
Ave neighs/atom = 111.378
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 = 292.832690176922, Press = 0.675411029394865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16047.028   -16047.028    -16123.85    -16123.85    297.30958    297.30958    36274.547    36274.547   -2782.1254   -2782.1254 
   21000   -16049.726   -16049.726   -16124.574   -16124.574    289.66701    289.66701    36247.616    36247.616   -1542.9864   -1542.9864 
Loop time of 8.86503 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.746 ns/day, 2.463 hours/ns, 112.803 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5408     | 8.5408     | 8.5408     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064198   | 0.064198   | 0.064198   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22908    | 0.22908    | 0.22908    |   0.0 |  2.58
Other   |            | 0.03089    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222650 ave 222650 max 222650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222650
Ave neighs/atom = 111.325
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 = 292.859792703164, Press = -1.58955461284531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16049.726   -16049.726   -16124.574   -16124.574    289.66701    289.66701    36247.616    36247.616   -1542.9864   -1542.9864 
   22000   -16046.247   -16046.247   -16121.353   -16121.353    290.66761    290.66761    36219.666    36219.666    208.84794    208.84794 
Loop time of 7.74872 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.150 ns/day, 2.152 hours/ns, 129.053 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5853     | 7.5853     | 7.5853     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023998   | 0.023998   | 0.023998   |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12861    | 0.12861    | 0.12861    |   0.0 |  1.66
Other   |            | 0.01081    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222754 ave 222754 max 222754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222754
Ave neighs/atom = 111.377
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 = 292.833647454106, Press = -0.725920126477186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16046.247   -16046.247   -16121.353   -16121.353    290.66761    290.66761    36219.666    36219.666    208.84794    208.84794 
   23000   -16048.762   -16048.762   -16123.957   -16123.957     291.0099     291.0099    36222.088    36222.088   -65.926363   -65.926363 
Loop time of 7.82024 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.048 ns/day, 2.172 hours/ns, 127.873 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.617      | 7.617      | 7.617      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02414    | 0.02414    | 0.02414    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14822    | 0.14822    | 0.14822    |   0.0 |  1.90
Other   |            | 0.03088    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222654 ave 222654 max 222654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222654
Ave neighs/atom = 111.327
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 = 292.89044264677, Press = 1.06180544522001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16048.762   -16048.762   -16123.957   -16123.957     291.0099     291.0099    36222.088    36222.088   -65.926363   -65.926363 
   24000   -16045.502   -16045.502   -16122.792   -16122.792    299.12264    299.12264    36240.871    36240.871   -1014.0518   -1014.0518 
Loop time of 8.15722 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.592 ns/day, 2.266 hours/ns, 122.591 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9717     | 7.9717     | 7.9717     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064193   | 0.064193   | 0.064193   |   0.0 |  0.79
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11044    | 0.11044    | 0.11044    |   0.0 |  1.35
Other   |            | 0.01086    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222786 ave 222786 max 222786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222786
Ave neighs/atom = 111.393
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 = 292.949978886968, Press = 1.03978614832764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16045.502   -16045.502   -16122.792   -16122.792    299.12264    299.12264    36240.871    36240.871   -1014.0518   -1014.0518 
   25000   -16050.513   -16050.513    -16125.38    -16125.38    289.74421    289.74421    36211.131    36211.131    369.22829    369.22829 
Loop time of 8.62462 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.018 ns/day, 2.396 hours/ns, 115.947 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.401      | 8.401      | 8.401      |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044062   | 0.044062   | 0.044062   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14872    | 0.14872    | 0.14872    |   0.0 |  1.72
Other   |            | 0.0308     |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222650 ave 222650 max 222650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222650
Ave neighs/atom = 111.325
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 = 293.083541331532, Press = 1.24748131278781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16050.513   -16050.513    -16125.38    -16125.38    289.74421    289.74421    36211.131    36211.131    369.22829    369.22829 
   26000   -16047.379   -16047.379   -16124.493   -16124.493    298.43857    298.43857    36241.525    36241.525   -1046.5252   -1046.5252 
Loop time of 8.72309 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.905 ns/day, 2.423 hours/ns, 114.638 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    | 8.5201     | 8.5201     | 8.5201     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044133   | 0.044133   | 0.044133   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14786    | 0.14786    | 0.14786    |   0.0 |  1.70
Other   |            | 0.01093    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222920 ave 222920 max 222920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222920
Ave neighs/atom = 111.46
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 = 293.07001011946, Press = 3.02395558686122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16047.379   -16047.379   -16124.493   -16124.493    298.43857    298.43857    36241.525    36241.525   -1046.5252   -1046.5252 
   27000    -16048.57    -16048.57   -16126.818   -16126.818    302.82588    302.82588    36278.992    36278.992   -3352.4946   -3352.4946 
Loop time of 7.26888 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.886 ns/day, 2.019 hours/ns, 137.573 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0231     | 7.0231     | 7.0231     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044814   | 0.044814   | 0.044814   |   0.0 |  0.62
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18991    | 0.18991    | 0.18991    |   0.0 |  2.61
Other   |            | 0.01106    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  222776 ave 222776 max 222776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222776
Ave neighs/atom = 111.388
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"
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
36219.7594740817

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0