# 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 3.3057999908924103*${_u_distance}
variable latticeconst_converted equal 3.3057999908924103*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30579999089241
Lattice spacing in x,y,z = 3.3058 3.3058 3.3058
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.058 33.058 33.058)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000302076 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_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 36126.8189325202    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36126.8189325202/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36126.8189325202/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36126.8189325202/(1*1*${_u_distance})
variable      V0_metal equal 36126.8189325202/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36126.8189325202*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36126.8189325202 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4586
  ghost atom cutoff = 6.4586
  binsize = 3.2293, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16113.917   -16113.917       -16200       -16200       333.15       333.15    36126.819    36126.819    2545.0566    2545.0566 
    1000   -16035.013   -16035.013   -16114.408   -16114.408    307.26517    307.26517    36126.127    36126.127    182.25849    182.25849 
Loop time of 5.29941 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.304 ns/day, 1.472 hours/ns, 188.700 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0106     | 5.0106     | 5.0106     |   0.0 | 94.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038014   | 0.038014   | 0.038014   |   0.0 |  0.72
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20095    | 0.20095    | 0.20095    |   0.0 |  3.79
Other   |            | 0.04979    |            |       |  0.94

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16035.013   -16035.013   -16114.408   -16114.408    307.26517    307.26517    36126.127    36126.127    182.25849    182.25849 
    2000   -16032.295   -16032.295   -16119.548   -16119.548    337.67668    337.67668    36191.831    36191.831   -3117.9294   -3117.9294 
Loop time of 6.0147 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.365 ns/day, 1.671 hours/ns, 166.259 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    | 5.8445     | 5.8445     | 5.8445     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018343   | 0.018343   | 0.018343   |   0.0 |  0.30
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.12196    | 0.12196    | 0.12196    |   0.0 |  2.03
Other   |            | 0.02988    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 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:  116330 ave 116330 max 116330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116330
Ave neighs/atom = 58.165
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16032.295   -16032.295   -16119.548   -16119.548    337.67668    337.67668    36191.831    36191.831   -3117.9294   -3117.9294 
    3000   -16034.173   -16034.173   -16120.474   -16120.474    333.99069    333.99069    36135.809    36135.809    591.34688    591.34688 
Loop time of 6.29783 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.719 ns/day, 1.749 hours/ns, 158.785 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0729     | 6.0729     | 6.0729     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018126   | 0.018126   | 0.018126   |   0.0 |  0.29
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.1768     | 0.1768     | 0.1768     |   0.0 |  2.81
Other   |            | 0.02995    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116242 ave 116242 max 116242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116242
Ave neighs/atom = 58.121
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16034.173   -16034.173   -16120.474   -16120.474    333.99069    333.99069    36135.809    36135.809    591.34688    591.34688 
    4000   -16030.996   -16030.996   -16117.622   -16117.622    335.24892    335.24892     36120.34     36120.34    1427.4176    1427.4176 
Loop time of 6.34043 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.627 ns/day, 1.761 hours/ns, 157.718 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1024     | 6.1024     | 6.1024     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017912   | 0.017912   | 0.017912   |   0.0 |  0.28
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.19035    | 0.19035    | 0.19035    |   0.0 |  3.00
Other   |            | 0.02974    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2942 ave 2942 max 2942 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:  116246 ave 116246 max 116246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116246
Ave neighs/atom = 58.123
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16030.996   -16030.996   -16117.622   -16117.622    335.24892    335.24892     36120.34     36120.34    1427.4176    1427.4176 
    5000   -16034.491   -16034.491   -16119.056   -16119.056    327.27593    327.27593    36104.378    36104.378    2784.1661    2784.1661 
Loop time of 6.6182 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.055 ns/day, 1.838 hours/ns, 151.098 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3791     | 6.3791     | 6.3791     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038131   | 0.038131   | 0.038131   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19116    | 0.19116    | 0.19116    |   0.0 |  2.89
Other   |            | 0.009764   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116304 ave 116304 max 116304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116304
Ave neighs/atom = 58.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.152138793484, Press = -341.376473077633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16034.491   -16034.491   -16119.056   -16119.056    327.27593    327.27593    36104.378    36104.378    2784.1661    2784.1661 
    6000   -16029.816   -16029.816   -16117.917   -16117.917    340.95993    340.95993    36116.802    36116.802    1739.6913    1739.6913 
Loop time of 6.4127 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.473 ns/day, 1.781 hours/ns, 155.941 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1399     | 6.1399     | 6.1399     |   0.0 | 95.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018223   | 0.018223   | 0.018223   |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24469    | 0.24469    | 0.24469    |   0.0 |  3.82
Other   |            | 0.009821   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2942 ave 2942 max 2942 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:  116282 ave 116282 max 116282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116282
Ave neighs/atom = 58.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.958624269332, Press = 0.280823515950451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16029.816   -16029.816   -16117.917   -16117.917    340.95993    340.95993    36116.802    36116.802    1739.6913    1739.6913 
    7000   -16036.675   -16036.675    -16122.23    -16122.23     331.1056     331.1056    36169.813    36169.813   -1948.2894   -1948.2894 
Loop time of 6.50581 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.280 ns/day, 1.807 hours/ns, 153.709 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2531     | 6.2531     | 6.2531     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038209   | 0.038209   | 0.038209   |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20433    | 0.20433    | 0.20433    |   0.0 |  3.14
Other   |            | 0.01013    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 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:  116340 ave 116340 max 116340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116340
Ave neighs/atom = 58.17
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.996090390299, Press = -10.5953999730647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16036.675   -16036.675    -16122.23    -16122.23     331.1056     331.1056    36169.813    36169.813   -1948.2894   -1948.2894 
    8000   -16030.816   -16030.816    -16117.69    -16117.69     336.2116     336.2116    36129.778    36129.778    728.18916    728.18916 
Loop time of 6.36494 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.574 ns/day, 1.768 hours/ns, 157.111 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0629     | 6.0629     | 6.0629     |   0.0 | 95.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048259   | 0.048259   | 0.048259   |   0.0 |  0.76
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24398    | 0.24398    | 0.24398    |   0.0 |  3.83
Other   |            | 0.00975    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116264 ave 116264 max 116264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116264
Ave neighs/atom = 58.132
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.171839540057, Press = -1.88523731096511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16030.816   -16030.816    -16117.69    -16117.69     336.2116     336.2116    36129.778    36129.778    728.18916    728.18916 
    9000   -16032.985   -16032.985   -16116.056   -16116.056    321.49308    321.49308    36140.588    36140.588     -496.097     -496.097 
Loop time of 6.43622 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.424 ns/day, 1.788 hours/ns, 155.371 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3031     | 6.3031     | 6.3031     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018293   | 0.018293   | 0.018293   |   0.0 |  0.28
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.10425    | 0.10425    | 0.10425    |   0.0 |  1.62
Other   |            | 0.01056    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2942 ave 2942 max 2942 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:  116344 ave 116344 max 116344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116344
Ave neighs/atom = 58.172
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.499660500727, Press = -16.5923353846906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16032.985   -16032.985   -16116.056   -16116.056    321.49308    321.49308    36140.588    36140.588     -496.097     -496.097 
   10000   -16028.259   -16028.259   -16116.836   -16116.836     342.8037     342.8037    36129.436    36129.436    1081.2971    1081.2971 
Loop time of 6.26217 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.797 ns/day, 1.739 hours/ns, 159.689 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9892     | 5.9892     | 5.9892     |   0.0 | 95.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017889   | 0.017889   | 0.017889   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20549    | 0.20549    | 0.20549    |   0.0 |  3.28
Other   |            | 0.0496     |            |       |  0.79

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 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:  116286 ave 116286 max 116286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116286
Ave neighs/atom = 58.143
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945594601203, Press = -4.89491062617149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16028.259   -16028.259   -16116.836   -16116.836     342.8037     342.8037    36129.436    36129.436    1081.2971    1081.2971 
   11000   -16032.192   -16032.192   -16119.565   -16119.565    338.14414    338.14414    36158.943    36158.943     -757.082     -757.082 
Loop time of 5.99269 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.418 ns/day, 1.665 hours/ns, 166.870 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7795     | 5.7795     | 5.7795     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038039   | 0.038039   | 0.038039   |   0.0 |  0.63
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.16525    | 0.16525    | 0.16525    |   0.0 |  2.76
Other   |            | 0.009842   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2942 ave 2942 max 2942 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:  116318 ave 116318 max 116318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116318
Ave neighs/atom = 58.159
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.331296356903, Press = 0.784028535981673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16032.192   -16032.192   -16119.565   -16119.565    338.14414    338.14414    36158.943    36158.943     -757.082     -757.082 
   12000   -16031.261   -16031.261   -16118.164   -16118.164    336.32473    336.32473    36177.869    36177.869   -3298.2944   -3298.2944 
Loop time of 6.37391 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.555 ns/day, 1.771 hours/ns, 156.890 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0392     | 6.0392     | 6.0392     |   0.0 | 94.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038388   | 0.038388   | 0.038388   |   0.0 |  0.60
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.26629    | 0.26629    | 0.26629    |   0.0 |  4.18
Other   |            | 0.02997    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2947 ave 2947 max 2947 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:  116196 ave 116196 max 116196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116196
Ave neighs/atom = 58.098
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.764976831806, Press = -6.73636479456219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16031.261   -16031.261   -16118.164   -16118.164    336.32473    336.32473    36177.869    36177.869   -3298.2944   -3298.2944 
   13000   -16033.221   -16033.221   -16118.293   -16118.293    329.23529    329.23529    36181.253    36181.253     -2938.77     -2938.77 
Loop time of 6.43017 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.437 ns/day, 1.786 hours/ns, 155.517 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1777     | 6.1777     | 6.1777     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058225   | 0.058225   | 0.058225   |   0.0 |  0.91
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16437    | 0.16437    | 0.16437    |   0.0 |  2.56
Other   |            | 0.02988    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2946 ave 2946 max 2946 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:  116248 ave 116248 max 116248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116248
Ave neighs/atom = 58.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.825560347016, Press = -10.6282802893136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16033.221   -16033.221   -16118.293   -16118.293    329.23529    329.23529    36181.253    36181.253     -2938.77     -2938.77 
   14000    -16029.09    -16029.09   -16115.263   -16115.263    333.49872    333.49872    36139.801    36139.801   -106.63005   -106.63005 
Loop time of 5.89887 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.647 ns/day, 1.639 hours/ns, 169.524 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    | 5.7076     | 5.7076     | 5.7076     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017856   | 0.017856   | 0.017856   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16375    | 0.16375    | 0.16375    |   0.0 |  2.78
Other   |            | 0.00967    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2946 ave 2946 max 2946 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:  116234 ave 116234 max 116234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116234
Ave neighs/atom = 58.117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.106941189258, Press = -4.64012766604289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -16029.09    -16029.09   -16115.263   -16115.263    333.49872    333.49872    36139.801    36139.801   -106.63005   -106.63005 
   15000    -16032.84    -16032.84   -16117.965   -16117.965    329.44152    329.44152    36147.869    36147.869     -592.942     -592.942 
Loop time of 5.89086 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.667 ns/day, 1.636 hours/ns, 169.755 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    | 5.6395     | 5.6395     | 5.6395     |   0.0 | 95.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038108   | 0.038108   | 0.038108   |   0.0 |  0.65
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.20333    | 0.20333    | 0.20333    |   0.0 |  3.45
Other   |            | 0.009865   |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 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:  116284 ave 116284 max 116284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116284
Ave neighs/atom = 58.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.180080015745, Press = -4.80061617938699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16032.84    -16032.84   -16117.965   -16117.965    329.44152    329.44152    36147.869    36147.869     -592.942     -592.942 
   16000   -16035.175   -16035.175   -16119.022   -16119.022    324.49808    324.49808    36137.043    36137.043    78.998652    78.998652 
Loop time of 5.88524 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.681 ns/day, 1.635 hours/ns, 169.917 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    | 5.6532     | 5.6532     | 5.6532     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037858   | 0.037858   | 0.037858   |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1645     | 0.1645     | 0.1645     |   0.0 |  2.80
Other   |            | 0.02965    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116290 ave 116290 max 116290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116290
Ave neighs/atom = 58.145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.284303694989, Press = -5.11594629258241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16035.175   -16035.175   -16119.022   -16119.022    324.49808    324.49808    36137.043    36137.043    78.998652    78.998652 
   17000   -16035.778   -16035.778   -16120.053   -16120.053    326.15292    326.15292    36154.104    36154.104   -801.39892   -801.39892 
Loop time of 5.89584 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.654 ns/day, 1.638 hours/ns, 169.611 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    | 5.7041     | 5.7041     | 5.7041     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017978   | 0.017978   | 0.017978   |   0.0 |  0.30
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16398    | 0.16398    | 0.16398    |   0.0 |  2.78
Other   |            | 0.00975    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116252 ave 116252 max 116252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116252
Ave neighs/atom = 58.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.127965935905, Press = -7.89412613705291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16035.778   -16035.778   -16120.053   -16120.053    326.15292    326.15292    36154.104    36154.104   -801.39892   -801.39892 
   18000   -16030.273   -16030.273   -16118.266   -16118.266     340.5448     340.5448    36169.482    36169.482   -2220.7969   -2220.7969 
Loop time of 6.01748 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.358 ns/day, 1.672 hours/ns, 166.182 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    | 5.6943     | 5.6943     | 5.6943     |   0.0 | 94.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078035   | 0.078035   | 0.078035   |   0.0 |  1.30
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.21511    | 0.21511    | 0.21511    |   0.0 |  3.57
Other   |            | 0.02995    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116288 ave 116288 max 116288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116288
Ave neighs/atom = 58.144
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.892901036923, Press = -5.84649084939217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16030.273   -16030.273   -16118.266   -16118.266     340.5448     340.5448    36169.482    36169.482   -2220.7969   -2220.7969 
   19000   -16034.641   -16034.641   -16119.527   -16119.527    328.51812    328.51812    36138.572    36138.572    449.38312    449.38312 
Loop time of 5.87227 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.713 ns/day, 1.631 hours/ns, 170.292 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    | 5.641      | 5.641      | 5.641      |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05799    | 0.05799    | 0.05799    |   0.0 |  0.99
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14344    | 0.14344    | 0.14344    |   0.0 |  2.44
Other   |            | 0.02985    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116266 ave 116266 max 116266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116266
Ave neighs/atom = 58.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.727689536667, Press = -7.59327315833396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16034.641   -16034.641   -16119.527   -16119.527    328.51812    328.51812    36138.572    36138.572    449.38312    449.38312 
   20000   -16033.157   -16033.157    -16117.07    -16117.07    324.75337    324.75337    36114.483    36114.483    2323.3862    2323.3862 
Loop time of 5.98467 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.437 ns/day, 1.662 hours/ns, 167.093 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    | 5.7496     | 5.7496     | 5.7496     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018003   | 0.018003   | 0.018003   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1671     | 0.1671     | 0.1671     |   0.0 |  2.79
Other   |            | 0.04993    |            |       |  0.83

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116266 ave 116266 max 116266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116266
Ave neighs/atom = 58.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.645828825808, Press = -3.59264094762512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16033.157   -16033.157    -16117.07    -16117.07    324.75337    324.75337    36114.483    36114.483    2323.3862    2323.3862 
   21000   -16032.646   -16032.646     -16116.8     -16116.8    325.68312    325.68312    36160.127    36160.127   -1778.2799   -1778.2799 
Loop time of 5.88046 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.693 ns/day, 1.633 hours/ns, 170.055 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    | 5.7298     | 5.7298     | 5.7298     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01777    | 0.01777    | 0.01777    |   0.0 |  0.30
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.10317    | 0.10317    | 0.10317    |   0.0 |  1.75
Other   |            | 0.02971    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2944 ave 2944 max 2944 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:  116294 ave 116294 max 116294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116294
Ave neighs/atom = 58.147
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.3660799879, Press = -2.39188692362227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16032.646   -16032.646     -16116.8     -16116.8    325.68312    325.68312    36160.127    36160.127   -1778.2799   -1778.2799 
   22000   -16033.617   -16033.617   -16121.545   -16121.545    340.29037    340.29037    36130.855    36130.855    908.57222    908.57222 
Loop time of 5.96473 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.485 ns/day, 1.657 hours/ns, 167.652 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    | 5.7718     | 5.7718     | 5.7718     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018119   | 0.018119   | 0.018119   |   0.0 |  0.30
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1249     | 0.1249     | 0.1249     |   0.0 |  2.09
Other   |            | 0.04992    |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2944 ave 2944 max 2944 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:  116296 ave 116296 max 116296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116296
Ave neighs/atom = 58.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.323043243316, Press = -1.96745186840431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16033.617   -16033.617   -16121.545   -16121.545    340.29037    340.29037    36130.855    36130.855    908.57222    908.57222 
   23000   -16032.364   -16032.364    -16118.27    -16118.27    332.46815    332.46815    36113.144    36113.144    1741.0816    1741.0816 
Loop time of 5.54499 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.582 ns/day, 1.540 hours/ns, 180.343 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    | 5.4147     | 5.4147     | 5.4147     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017737   | 0.017737   | 0.017737   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10281    | 0.10281    | 0.10281    |   0.0 |  1.85
Other   |            | 0.009733   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2947 ave 2947 max 2947 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:  116260 ave 116260 max 116260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116260
Ave neighs/atom = 58.13
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.301651634601, Press = -2.79032674645163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16032.364   -16032.364    -16118.27    -16118.27    332.46815    332.46815    36113.144    36113.144    1741.0816    1741.0816 
   24000   -16031.438   -16031.438   -16118.118   -16118.118     335.4574     335.4574    36111.259    36111.259    2662.8936    2662.8936 
Loop time of 5.98283 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.441 ns/day, 1.662 hours/ns, 167.145 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    | 5.7307     | 5.7307     | 5.7307     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038255   | 0.038255   | 0.038255   |   0.0 |  0.64
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.184      | 0.184      | 0.184      |   0.0 |  3.08
Other   |            | 0.02982    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2944 ave 2944 max 2944 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:  116320 ave 116320 max 116320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116320
Ave neighs/atom = 58.16
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.42127671836, Press = -3.84285397056278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16031.438   -16031.438   -16118.118   -16118.118     335.4574     335.4574    36111.259    36111.259    2662.8936    2662.8936 
   25000   -16035.227   -16035.227   -16119.641   -16119.641    326.68853    326.68853    36093.474    36093.474    3953.5166    3953.5166 
Loop time of 5.33597 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.192 ns/day, 1.482 hours/ns, 187.407 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1446     | 5.1446     | 5.1446     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017952   | 0.017952   | 0.017952   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14374    | 0.14374    | 0.14374    |   0.0 |  2.69
Other   |            | 0.02963    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116272 ave 116272 max 116272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116272
Ave neighs/atom = 58.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.363785031785, Press = -2.20976004043371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16035.227   -16035.227   -16119.641   -16119.641    326.68853    326.68853    36093.474    36093.474    3953.5166    3953.5166 
   26000   -16031.453   -16031.453   -16119.342   -16119.342    340.14093    340.14093    36118.188    36118.188    1997.4374    1997.4374 
Loop time of 5.92384 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.585 ns/day, 1.646 hours/ns, 168.809 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    | 5.672      | 5.672      | 5.672      |   0.0 | 95.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058182   | 0.058182   | 0.058182   |   0.0 |  0.98
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14374    | 0.14374    | 0.14374    |   0.0 |  2.43
Other   |            | 0.04985    |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116294 ave 116294 max 116294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116294
Ave neighs/atom = 58.147
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36141.0124204109

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0