# 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 = 0.000307083 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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    -16129.42    -16129.42       -16200       -16200       273.15       273.15    36067.839    36067.839    2090.1037    2090.1037 
    1000   -16057.015   -16057.015   -16129.763   -16129.763    281.54554    281.54554     36111.99     36111.99    5239.2473    5239.2473 
Loop time of 9.24075 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.350 ns/day, 2.567 hours/ns, 108.216 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    | 9.0209     | 9.0209     | 9.0209     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044539   | 0.044539   | 0.044539   |   0.0 |  0.48
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12406    | 0.12406    | 0.12406    |   0.0 |  1.34
Other   |            | 0.05124    |            |       |  0.55

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   -16057.015   -16057.015   -16129.763   -16129.763    281.54554    281.54554     36111.99     36111.99    5239.2473    5239.2473 
    2000   -16056.879   -16056.879   -16130.584   -16130.584    285.24734    285.24734    36224.125    36224.125   -775.18733   -775.18733 
Loop time of 9.14927 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.443 ns/day, 2.541 hours/ns, 109.298 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8879     | 8.8879     | 8.8879     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065706   | 0.065706   | 0.065706   |   0.0 |  0.72
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18453    | 0.18453    | 0.18453    |   0.0 |  2.02
Other   |            | 0.0111     |            |       |  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:  223096 ave 223096 max 223096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223096
Ave neighs/atom = 111.548
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   -16056.879   -16056.879   -16130.584   -16130.584    285.24734    285.24734    36224.125    36224.125   -775.18733   -775.18733 
    3000   -16058.433   -16058.433   -16132.584   -16132.584    286.97205    286.97205    36210.638    36210.638    45.271487    45.271487 
Loop time of 7.19146 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.014 ns/day, 1.998 hours/ns, 139.054 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9757     | 6.9757     | 6.9757     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078676   | 0.078676   | 0.078676   |   0.0 |  1.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12579    | 0.12579    | 0.12579    |   0.0 |  1.75
Other   |            | 0.01122    |            |       |  0.16

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:  223144 ave 223144 max 223144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223144
Ave neighs/atom = 111.572
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   -16058.433   -16058.433   -16132.584   -16132.584    286.97205    286.97205    36210.638    36210.638    45.271487    45.271487 
    4000   -16054.935   -16054.935   -16129.867   -16129.867    289.99469    289.99469    36214.826    36214.826   -21.097492   -21.097492 
Loop time of 9.1994 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.392 ns/day, 2.555 hours/ns, 108.703 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9382     | 8.9382     | 8.9382     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044378   | 0.044378   | 0.044378   |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20586    | 0.20586    | 0.20586    |   0.0 |  2.24
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:  223168 ave 223168 max 223168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223168
Ave neighs/atom = 111.584
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   -16054.935   -16054.935   -16129.867   -16129.867    289.99469    289.99469    36214.826    36214.826   -21.097492   -21.097492 
    5000   -16059.664   -16059.664   -16126.628   -16126.628    259.15983    259.15983    36197.661    36197.661    479.32675    479.32675 
Loop time of 9.54837 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.049 ns/day, 2.652 hours/ns, 104.730 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    | 9.4074     | 9.4074     | 9.4074     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024476   | 0.024476   | 0.024476   |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10543    | 0.10543    | 0.10543    |   0.0 |  1.10
Other   |            | 0.01102    |            |       |  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:  223102 ave 223102 max 223102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223102
Ave neighs/atom = 111.551
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 = 261.609080416944, Press = 65.3335395934003
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   -16059.664   -16059.664   -16126.628   -16126.628    259.15983    259.15983    36197.661    36197.661    479.32675    479.32675 
    6000   -16056.814   -16056.814   -16128.179   -16128.179    276.19026    276.19026    36217.892    36217.892   -320.54198   -320.54198 
Loop time of 8.28137 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.433 ns/day, 2.300 hours/ns, 120.753 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0371     | 8.0371     | 8.0371     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044575   | 0.044575   | 0.044575   |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16853    | 0.16853    | 0.16853    |   0.0 |  2.04
Other   |            | 0.03118    |            |       |  0.38

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:  222924 ave 222924 max 222924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222924
Ave neighs/atom = 111.462
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 = 272.533826521759, Press = -53.2199410735999
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   -16056.814   -16056.814   -16128.179   -16128.179    276.19026    276.19026    36217.892    36217.892   -320.54198   -320.54198 
    7000   -16059.714   -16059.714   -16130.475   -16130.475    273.85109    273.85109    36193.223    36193.223     1001.862     1001.862 
Loop time of 9.31901 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.271 ns/day, 2.589 hours/ns, 107.307 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0949     | 9.0949     | 9.0949     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024743   | 0.024743   | 0.024743   |   0.0 |  0.27
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14809    | 0.14809    | 0.14809    |   0.0 |  1.59
Other   |            | 0.0513     |            |       |  0.55

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:  222940 ave 222940 max 222940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222940
Ave neighs/atom = 111.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.59907131512, Press = -9.04738523353806
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   -16059.714   -16059.714   -16130.475   -16130.475    273.85109    273.85109    36193.223    36193.223     1001.862     1001.862 
    8000       -16058       -16058   -16125.274   -16125.274    260.35827    260.35827    36260.394    36260.394   -2465.0701   -2465.0701 
Loop time of 8.99319 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.607 ns/day, 2.498 hours/ns, 111.195 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    | 8.7491     | 8.7491     | 8.7491     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044457   | 0.044457   | 0.044457   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18859    | 0.18859    | 0.18859    |   0.0 |  2.10
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:  223126 ave 223126 max 223126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223126
Ave neighs/atom = 111.563
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 = 272.171062037985, Press = 2.70358653068782
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       -16058       -16058   -16125.274   -16125.274    260.35827    260.35827    36260.394    36260.394   -2465.0701   -2465.0701 
    9000   -16056.675   -16056.675   -16123.517   -16123.517    258.68689    258.68689    36242.221    36242.221   -1349.9812   -1349.9812 
Loop time of 7.46965 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.567 ns/day, 2.075 hours/ns, 133.875 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2839     | 7.2839     | 7.2839     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06527    | 0.06527    | 0.06527    |   0.0 |  0.87
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10945    | 0.10945    | 0.10945    |   0.0 |  1.47
Other   |            | 0.01097    |            |       |  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:  222740 ave 222740 max 222740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222740
Ave neighs/atom = 111.37
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 = 272.943558591853, Press = -10.8580545040653
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   -16056.675   -16056.675   -16123.517   -16123.517    258.68689    258.68689    36242.221    36242.221   -1349.9812   -1349.9812 
   10000   -16059.387   -16059.387   -16129.425   -16129.425    271.05125    271.05125    36212.627    36212.627   -287.69143   -287.69143 
Loop time of 7.82836 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.037 ns/day, 2.175 hours/ns, 127.741 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6643     | 7.6643     | 7.6643     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045002   | 0.045002   | 0.045002   |   0.0 |  0.57
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.10801    | 0.10801    | 0.10801    |   0.0 |  1.38
Other   |            | 0.01101    |            |       |  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:  222790 ave 222790 max 222790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222790
Ave neighs/atom = 111.395
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 = 273.094384049165, Press = -5.22443050308684
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   -16059.387   -16059.387   -16129.425   -16129.425    271.05125    271.05125    36212.627    36212.627   -287.69143   -287.69143 
   11000   -16059.348   -16059.348    -16129.87    -16129.87    272.92913    272.92913    36122.676    36122.676    4598.0964    4598.0964 
Loop time of 9.15855 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.434 ns/day, 2.544 hours/ns, 109.188 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8345     | 8.8345     | 8.8345     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044239   | 0.044239   | 0.044239   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24861    | 0.24861    | 0.24861    |   0.0 |  2.71
Other   |            | 0.03116    |            |       |  0.34

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:  222972 ave 222972 max 222972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222972
Ave neighs/atom = 111.486
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 = 272.866798826343, Press = 5.10554214709638
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   -16059.348   -16059.348    -16129.87    -16129.87    272.92913    272.92913    36122.676    36122.676    4598.0964    4598.0964 
   12000   -16060.293   -16060.293   -16131.189   -16131.189    274.37503    274.37503     36260.57     36260.57   -2743.2967   -2743.2967 
Loop time of 7.73756 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.166 ns/day, 2.149 hours/ns, 129.240 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4944     | 7.4944     | 7.4944     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044381   | 0.044381   | 0.044381   |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18763    | 0.18763    | 0.18763    |   0.0 |  2.42
Other   |            | 0.01108    |            |       |  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:  223070 ave 223070 max 223070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223070
Ave neighs/atom = 111.535
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 = 272.947551481815, Press = -0.12487868565601
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   -16060.293   -16060.293   -16131.189   -16131.189    274.37503    274.37503     36260.57     36260.57   -2743.2967   -2743.2967 
   13000   -16057.526   -16057.526   -16127.862   -16127.862    272.20901    272.20901    36200.567    36200.567    629.27086    629.27086 
Loop time of 8.10759 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.657 ns/day, 2.252 hours/ns, 123.341 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8614     | 7.8614     | 7.8614     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084663   | 0.084663   | 0.084663   |   0.0 |  1.04
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13065    | 0.13065    | 0.13065    |   0.0 |  1.61
Other   |            | 0.03089    |            |       |  0.38

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:  222982 ave 222982 max 222982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222982
Ave neighs/atom = 111.491
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 = 272.966328787194, Press = -2.92430310613007
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   -16057.526   -16057.526   -16127.862   -16127.862    272.20901    272.20901    36200.567    36200.567    629.27086    629.27086 
   14000   -16059.444   -16059.444   -16129.983   -16129.983    272.99524    272.99524    36253.634    36253.634   -2242.6818   -2242.6818 
Loop time of 7.60486 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.361 ns/day, 2.112 hours/ns, 131.495 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    | 7.4229     | 7.4229     | 7.4229     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024149   | 0.024149   | 0.024149   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14666    | 0.14666    | 0.14666    |   0.0 |  1.93
Other   |            | 0.01108    |            |       |  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:  222940 ave 222940 max 222940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222940
Ave neighs/atom = 111.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.71423923271, Press = 0.454482347843994
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   -16059.444   -16059.444   -16129.983   -16129.983    272.99524    272.99524    36253.634    36253.634   -2242.6818   -2242.6818 
   15000   -16058.256   -16058.256   -16123.453   -16123.453     252.3206     252.3206    36177.644    36177.644     1810.299     1810.299 
Loop time of 8.95446 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.649 ns/day, 2.487 hours/ns, 111.676 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    | 8.77       | 8.77       | 8.77       |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04468    | 0.04468    | 0.04468    |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12861    | 0.12861    | 0.12861    |   0.0 |  1.44
Other   |            | 0.01113    |            |       |  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:  223010 ave 223010 max 223010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223010
Ave neighs/atom = 111.505
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 = 272.813473427278, Press = -3.87745640922045
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   -16058.256   -16058.256   -16123.453   -16123.453     252.3206     252.3206    36177.644    36177.644     1810.299     1810.299 
   16000   -16059.648   -16059.648    -16130.35    -16130.35    273.62269    273.62269     36221.28     36221.28   -535.34673   -535.34673 
Loop time of 8.21296 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.520 ns/day, 2.281 hours/ns, 121.759 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9813     | 7.9813     | 7.9813     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064568   | 0.064568   | 0.064568   |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1557     | 0.1557     | 0.1557     |   0.0 |  1.90
Other   |            | 0.01132    |            |       |  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:  222674 ave 222674 max 222674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222674
Ave neighs/atom = 111.337
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 = 272.971627562783, Press = 2.88931178582499
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   -16059.648   -16059.648    -16130.35    -16130.35    273.62269    273.62269     36221.28     36221.28   -535.34673   -535.34673 
   17000   -16057.004   -16057.004   -16125.506   -16125.506    265.11003    265.11003    36224.648    36224.648   -598.21248   -598.21248 
Loop time of 8.42559 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.254 ns/day, 2.340 hours/ns, 118.686 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.182      | 8.182      | 8.182      |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064553   | 0.064553   | 0.064553   |   0.0 |  0.77
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16804    | 0.16804    | 0.16804    |   0.0 |  1.99
Other   |            | 0.01099    |            |       |  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:  223056 ave 223056 max 223056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223056
Ave neighs/atom = 111.528
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 = 272.965634148813, Press = -1.47205296916056
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   -16057.004   -16057.004   -16125.506   -16125.506    265.11003    265.11003    36224.648    36224.648   -598.21248   -598.21248 
   18000   -16060.637   -16060.637   -16131.749   -16131.749    275.20876    275.20876    36181.458    36181.458     1451.568     1451.568 
Loop time of 7.8811 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.963 ns/day, 2.189 hours/ns, 126.886 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7178     | 7.7178     | 7.7178     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024345   | 0.024345   | 0.024345   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12705    | 0.12705    | 0.12705    |   0.0 |  1.61
Other   |            | 0.01187    |            |       |  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:  222784 ave 222784 max 222784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222784
Ave neighs/atom = 111.392
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 = 273.090933529094, Press = 0.601906078915644
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   -16060.637   -16060.637   -16131.749   -16131.749    275.20876    275.20876    36181.458    36181.458     1451.568     1451.568 
   19000   -16055.559   -16055.559   -16127.911   -16127.911    280.00773    280.00773    36272.585    36272.585   -3189.4851   -3189.4851 
Loop time of 7.47831 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.553 ns/day, 2.077 hours/ns, 133.720 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3156     | 7.3156     | 7.3156     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024171   | 0.024171   | 0.024171   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12775    | 0.12775    | 0.12775    |   0.0 |  1.71
Other   |            | 0.01076    |            |       |  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:  223088 ave 223088 max 223088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223088
Ave neighs/atom = 111.544
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 = 273.05342857093, Press = -0.658415813684492
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   -16055.559   -16055.559   -16127.911   -16127.911    280.00773    280.00773    36272.585    36272.585   -3189.4851   -3189.4851 
   20000   -16057.594   -16057.594   -16129.301   -16129.301    277.51478    277.51478    36178.035    36178.035    1931.8813    1931.8813 
Loop time of 9.481 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.113 ns/day, 2.634 hours/ns, 105.474 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1062     | 9.1062     | 9.1062     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10466    | 0.10466    | 0.10466    |   0.0 |  1.10
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.25907    | 0.25907    | 0.25907    |   0.0 |  2.73
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:  222806 ave 222806 max 222806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222806
Ave neighs/atom = 111.403
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.112573922335, Press = -2.25652479250464
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   -16057.594   -16057.594   -16129.301   -16129.301    277.51478    277.51478    36178.035    36178.035    1931.8813    1931.8813 
   21000   -16059.488   -16059.488    -16129.13    -16129.13      269.524      269.524    36227.949    36227.949   -844.68867   -844.68867 
Loop time of 8.93437 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.671 ns/day, 2.482 hours/ns, 111.927 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    | 8.7198     | 8.7198     | 8.7198     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044348   | 0.044348   | 0.044348   |   0.0 |  0.50
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13902    | 0.13902    | 0.13902    |   0.0 |  1.56
Other   |            | 0.03119    |            |       |  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:  223036 ave 223036 max 223036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223036
Ave neighs/atom = 111.518
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
36210.7880137927

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0