# 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 3.889999973773959*${_u_distance}
variable latticeconst_converted equal 3.889999973773959*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88999997377396
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000408888 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8678094348    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8678094348*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8678094348 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15488.467   -15488.467       -15640       -15640       293.15       293.15    58863.868    58863.868    2749.6757    2749.6757 
    1000   -15321.528   -15321.528   -15476.146   -15476.146    299.11967    299.11967    59363.987    59363.987    1973.3426    1973.3426 
Loop time of 13.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.469 ns/day, 3.710 hours/ns, 74.878 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.997     | 12.997     | 12.997     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040108   | 0.040108   | 0.040108   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27846    | 0.27846    | 0.27846    |   0.0 |  2.09
Other   |            | 0.03961    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15321.528   -15321.528   -15476.146   -15476.146    299.11967    299.11967    59363.987    59363.987    1973.3426    1973.3426 
    2000    -15336.98    -15336.98   -15487.498   -15487.498    291.18807    291.18807    59466.791    59466.791   -2452.2748   -2452.2748 
Loop time of 14.2074 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.081 ns/day, 3.946 hours/ns, 70.386 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.753     | 13.753     | 13.753     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1396     | 0.1396     | 0.1396     |   0.0 |  0.98
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29533    | 0.29533    | 0.29533    |   0.0 |  2.08
Other   |            | 0.01951    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440070 ave 440070 max 440070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440070
Ave neighs/atom = 110.017
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15336.98    -15336.98   -15487.498   -15487.498    291.18807    291.18807    59466.791    59466.791   -2452.2748   -2452.2748 
    3000   -15332.301   -15332.301   -15482.523   -15482.523    290.61416    290.61416    59376.551    59376.551    851.05695    851.05695 
Loop time of 15.3298 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.636 ns/day, 4.258 hours/ns, 65.232 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.013     | 15.013     | 15.013     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079875   | 0.079875   | 0.079875   |   0.0 |  0.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.19733    | 0.19733    | 0.19733    |   0.0 |  1.29
Other   |            | 0.03994    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437216 ave 437216 max 437216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437216
Ave neighs/atom = 109.304
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15332.301   -15332.301   -15482.523   -15482.523    290.61416    290.61416    59376.551    59376.551    851.05695    851.05695 
    4000   -15335.089   -15335.089   -15484.474   -15484.474    288.99556    288.99556    59429.787    59429.787   -924.94073   -924.94073 
Loop time of 15.3932 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.613 ns/day, 4.276 hours/ns, 64.964 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.914     | 14.914     | 14.914     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080143   | 0.080143   | 0.080143   |   0.0 |  0.52
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.37871    | 0.37871    | 0.37871    |   0.0 |  2.46
Other   |            | 0.01985    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439592 ave 439592 max 439592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439592
Ave neighs/atom = 109.898
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15335.089   -15335.089   -15484.474   -15484.474    288.99556    288.99556    59429.787    59429.787   -924.94073   -924.94073 
    5000   -15336.001   -15336.001   -15489.208   -15489.208    296.38831    296.38831    59451.257    59451.257   -2026.1274   -2026.1274 
Loop time of 12.7018 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.802 ns/day, 3.528 hours/ns, 78.729 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.403     | 12.403     | 12.403     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060132   | 0.060132   | 0.060132   |   0.0 |  0.47
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.218      | 0.218      | 0.218      |   0.0 |  1.72
Other   |            | 0.02011    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438224 ave 438224 max 438224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438224
Ave neighs/atom = 109.556
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 = 288.053497080826, Press = -2.03595952003069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15336.001   -15336.001   -15489.208   -15489.208    296.38831    296.38831    59451.257    59451.257   -2026.1274   -2026.1274 
    6000   -15332.338   -15332.338   -15484.639   -15484.639    294.63656    294.63656    59409.189    59409.189    -252.2175    -252.2175 
Loop time of 14.4962 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.960 ns/day, 4.027 hours/ns, 68.984 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.113     | 14.113     | 14.113     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060314   | 0.060314   | 0.060314   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30294    | 0.30294    | 0.30294    |   0.0 |  2.09
Other   |            | 0.02008    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437850 ave 437850 max 437850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437850
Ave neighs/atom = 109.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.083163945344, Press = 20.5226202466721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15332.338   -15332.338   -15484.639   -15484.639    294.63656    294.63656    59409.189    59409.189    -252.2175    -252.2175 
    7000   -15335.596   -15335.596   -15484.149   -15484.149    287.38585    287.38585    59433.449    59433.449   -1049.3488   -1049.3488 
Loop time of 14.5962 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.919 ns/day, 4.054 hours/ns, 68.511 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    | 14.234     | 14.234     | 14.234     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24145    | 0.24145    | 0.24145    |   0.0 |  1.65
Other   |            | 0.01999    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439502 ave 439502 max 439502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439502
Ave neighs/atom = 109.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.984544260432, Press = 17.4600110325764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15335.596   -15335.596   -15484.149   -15484.149    287.38585    287.38585    59433.449    59433.449   -1049.3488   -1049.3488 
    8000   -15332.226   -15332.226   -15482.248   -15482.248    290.22756    290.22756    59436.977    59436.977   -1015.0173   -1015.0173 
Loop time of 14.1086 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.879 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    | 13.691     | 13.691     | 13.691     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073963   | 0.073963   | 0.073963   |   0.0 |  0.52
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.32388    | 0.32388    | 0.32388    |   0.0 |  2.30
Other   |            | 0.02018    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438282 ave 438282 max 438282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438282
Ave neighs/atom = 109.57
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.977119675531, Press = 1.57198281537722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15332.226   -15332.226   -15482.248   -15482.248    290.22756    290.22756    59436.977    59436.977   -1015.0173   -1015.0173 
    9000   -15334.185   -15334.185   -15485.889   -15485.889    293.48212    293.48212    59401.181    59401.181     -113.265     -113.265 
Loop time of 14.1255 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.117 ns/day, 3.924 hours/ns, 70.794 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.824     | 13.824     | 13.824     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079852   | 0.079852   | 0.079852   |   0.0 |  0.57
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20199    | 0.20199    | 0.20199    |   0.0 |  1.43
Other   |            | 0.01983    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437920 ave 437920 max 437920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437920
Ave neighs/atom = 109.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.862669979119, Press = 6.94196773698505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15334.185   -15334.185   -15485.889   -15485.889    293.48212    293.48212    59401.181    59401.181     -113.265     -113.265 
   10000   -15330.858   -15330.858    -15481.13    -15481.13    290.71278    290.71278    59388.772    59388.772     678.1153     678.1153 
Loop time of 14.8746 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.809 ns/day, 4.132 hours/ns, 67.229 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.431     | 14.431     | 14.431     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040106   | 0.040106   | 0.040106   |   0.0 |  0.27
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.36274    | 0.36274    | 0.36274    |   0.0 |  2.44
Other   |            | 0.04025    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439084 ave 439084 max 439084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439084
Ave neighs/atom = 109.771
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.910158811695, Press = 11.6470348382682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15330.858   -15330.858    -15481.13    -15481.13    290.71278    290.71278    59388.772    59388.772     678.1153     678.1153 
   11000   -15332.766   -15332.766   -15483.131   -15483.131     290.8913     290.8913    59467.675    59467.675   -1970.4886   -1970.4886 
Loop time of 12.2564 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.049 ns/day, 3.405 hours/ns, 81.590 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.909     | 11.909     | 11.909     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080546   | 0.080546   | 0.080546   |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22627    | 0.22627    | 0.22627    |   0.0 |  1.85
Other   |            | 0.04009    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439644 ave 439644 max 439644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439644
Ave neighs/atom = 109.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.824877773798, Press = 8.36739408317121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15332.766   -15332.766   -15483.131   -15483.131     290.8913     290.8913    59467.675    59467.675   -1970.4886   -1970.4886 
   12000   -15335.596   -15335.596   -15486.249   -15486.249      291.448      291.448     59399.33     59399.33   -147.73007   -147.73007 
Loop time of 14.6385 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.902 ns/day, 4.066 hours/ns, 68.313 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.354     | 14.354     | 14.354     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04042    | 0.04042    | 0.04042    |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22397    | 0.22397    | 0.22397    |   0.0 |  1.53
Other   |            | 0.01991    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437280 ave 437280 max 437280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437280
Ave neighs/atom = 109.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.703414434577, Press = -0.64026190085017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15335.596   -15335.596   -15486.249   -15486.249      291.448      291.448     59399.33     59399.33   -147.73007   -147.73007 
   13000   -15335.478   -15335.478   -15485.779   -15485.779    290.76713    290.76713    59374.199    59374.199    664.54818    664.54818 
Loop time of 12.9328 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.681 ns/day, 3.592 hours/ns, 77.323 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.554     | 12.554     | 12.554     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060688   | 0.060688   | 0.060688   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29771    | 0.29771    | 0.29771    |   0.0 |  2.30
Other   |            | 0.01999    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439506 ave 439506 max 439506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439506
Ave neighs/atom = 109.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.882645348952, Press = 2.79504526552156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15335.478   -15335.478   -15485.779   -15485.779    290.76713    290.76713    59374.199    59374.199    664.54818    664.54818 
   14000    -15330.27    -15330.27   -15482.458   -15482.458    294.41747    294.41747     59396.54     59396.54    293.90102    293.90102 
Loop time of 10.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.878 ns/day, 3.046 hours/ns, 91.182 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.685     | 10.685     | 10.685     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040252   | 0.040252   | 0.040252   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22197    | 0.22197    | 0.22197    |   0.0 |  2.02
Other   |            | 0.01977    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440210 ave 440210 max 440210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440210
Ave neighs/atom = 110.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.897969930847, Press = 6.08827175355596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -15330.27    -15330.27   -15482.458   -15482.458    294.41747    294.41747     59396.54     59396.54    293.90102    293.90102 
   15000    -15335.06    -15335.06   -15486.264   -15486.264    292.51545    292.51545    59407.418    59407.418   -389.78219   -389.78219 
Loop time of 12.9964 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.648 ns/day, 3.610 hours/ns, 76.944 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.654     | 12.654     | 12.654     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039996   | 0.039996   | 0.039996   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28207    | 0.28207    | 0.28207    |   0.0 |  2.17
Other   |            | 0.02004    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439164 ave 439164 max 439164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439164
Ave neighs/atom = 109.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.016549642809, Press = 3.17198779218552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -15335.06    -15335.06   -15486.264   -15486.264    292.51545    292.51545    59407.418    59407.418   -389.78219   -389.78219 
   16000   -15328.136   -15328.136   -15484.648   -15484.648    302.78178    302.78178    59417.595    59417.595   -473.83392   -473.83392 
Loop time of 13.6568 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.327 ns/day, 3.794 hours/ns, 73.224 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.222     | 13.222     | 13.222     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090545   | 0.090545   | 0.090545   |   0.0 |  0.66
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32388    | 0.32388    | 0.32388    |   0.0 |  2.37
Other   |            | 0.02009    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439042 ave 439042 max 439042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439042
Ave neighs/atom = 109.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.138287945517, Press = 2.42423673788345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15328.136   -15328.136   -15484.648   -15484.648    302.78178    302.78178    59417.595    59417.595   -473.83392   -473.83392 
   17000   -15334.014   -15334.014    -15485.06    -15485.06    292.20754    292.20754    59378.477    59378.477    660.94026    660.94026 
Loop time of 14.5751 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.928 ns/day, 4.049 hours/ns, 68.610 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.172     | 14.172     | 14.172     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10022    | 0.10022    | 0.10022    |   0.0 |  0.69
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26301    | 0.26301    | 0.26301    |   0.0 |  1.80
Other   |            | 0.04023    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438800 ave 438800 max 438800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438800
Ave neighs/atom = 109.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.250100666642, Press = 2.55730079758372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15334.014   -15334.014    -15485.06    -15485.06    292.20754    292.20754    59378.477    59378.477    660.94026    660.94026 
   18000   -15331.041   -15331.041   -15482.895   -15482.895    293.77325    293.77325    59427.681    59427.681   -724.89401   -724.89401 
Loop time of 13.3549 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.470 ns/day, 3.710 hours/ns, 74.879 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.033     | 13.033     | 13.033     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040134   | 0.040134   | 0.040134   |   0.0 |  0.30
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24159    | 0.24159    | 0.24159    |   0.0 |  1.81
Other   |            | 0.04022    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439886 ave 439886 max 439886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439886
Ave neighs/atom = 109.972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.223060373017, Press = 3.97429412744423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15331.041   -15331.041   -15482.895   -15482.895    293.77325    293.77325    59427.681    59427.681   -724.89401   -724.89401 
   19000   -15336.939   -15336.939    -15484.93    -15484.93    286.30027    286.30027    59423.449    59423.449   -873.29309   -873.29309 
Loop time of 12.1743 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.097 ns/day, 3.382 hours/ns, 82.140 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.889     | 11.889     | 11.889     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060492   | 0.060492   | 0.060492   |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20378    | 0.20378    | 0.20378    |   0.0 |  1.67
Other   |            | 0.02062    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438526 ave 438526 max 438526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438526
Ave neighs/atom = 109.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.179744336788, Press = -0.396854837008071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15336.939   -15336.939    -15484.93    -15484.93    286.30027    286.30027    59423.449    59423.449   -873.29309   -873.29309 
   20000    -15333.31    -15333.31    -15483.92    -15483.92    291.36553    291.36553    59379.871    59379.871    683.16895    683.16895 
Loop time of 11.5461 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.483 ns/day, 3.207 hours/ns, 86.609 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.182     | 11.182     | 11.182     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080317   | 0.080317   | 0.080317   |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24316    | 0.24316    | 0.24316    |   0.0 |  2.11
Other   |            | 0.04043    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438632 ave 438632 max 438632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438632
Ave neighs/atom = 109.658
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59398.9631351237

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0