# 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 4.056164935231209*${_u_distance}
variable latticeconst_converted equal 4.056164935231209*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616493523121
Lattice spacing in x,y,z = 4.05616 4.05616 4.05616
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010489 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66733.9480627777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66733.9480627777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66733.9480627777 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      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   -15059.346   -15059.346    -15200.54    -15200.54       273.15       273.15    66733.948    66733.948    2259.9174    2259.9174 
    1000   -14898.826   -14898.826   -15042.476   -15042.476    277.90032    277.90032    68052.409    68052.409    -1305.152    -1305.152 
Loop time of 49.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.769 hours/ns, 20.174 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    | 49.239     | 49.239     | 49.239     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037758   | 0.037758   | 0.037758   |   0.0 |  0.08
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.55
Other   |            | 0.01879    |            |       |  0.04

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   -14898.826   -14898.826   -15042.476   -15042.476    277.90032    277.90032    68052.409    68052.409    -1305.152    -1305.152 
    2000   -14912.557   -14912.557   -15056.534   -15056.534      278.535      278.535    67925.872    67925.872    -753.7222    -753.7222 
Loop time of 53.7861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.606 ns/day, 14.941 hours/ns, 18.592 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    | 53.451     | 53.451     | 53.451     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038467   | 0.038467   | 0.038467   |   0.0 |  0.07
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.21686    | 0.21686    | 0.21686    |   0.0 |  0.40
Other   |            | 0.07943    |            |       |  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:  417470 ave 417470 max 417470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417470
Ave neighs/atom = 104.368
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   -14912.557   -14912.557   -15056.534   -15056.534      278.535      278.535    67925.872    67925.872    -753.7222    -753.7222 
    3000   -14915.454   -14915.454   -15055.317   -15055.317     270.5745     270.5745    67900.427    67900.427    49.003798    49.003798 
Loop time of 54.0209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.599 ns/day, 15.006 hours/ns, 18.511 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    | 53.63      | 53.63      | 53.63      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078615   | 0.078615   | 0.078615   |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29319    | 0.29319    | 0.29319    |   0.0 |  0.54
Other   |            | 0.01915    |            |       |  0.04

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:  418906 ave 418906 max 418906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418906
Ave neighs/atom = 104.727
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -14915.454   -14915.454   -15055.317   -15055.317     270.5745     270.5745    67900.427    67900.427    49.003798    49.003798 
    4000   -14912.496   -14912.496   -15054.476   -15054.476    274.66974    274.66974    67929.694    67929.694   -520.85272   -520.85272 
Loop time of 53.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.885 hours/ns, 18.662 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    | 53.092     | 53.092     | 53.092     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098135   | 0.098135   | 0.098135   |   0.0 |  0.18
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.35539    | 0.35539    | 0.35539    |   0.0 |  0.66
Other   |            | 0.03925    |            |       |  0.07

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:  419270 ave 419270 max 419270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419270
Ave neighs/atom = 104.817
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   -14912.496   -14912.496   -15054.476   -15054.476    274.66974    274.66974    67929.694    67929.694   -520.85272   -520.85272 
    5000   -14913.298   -14913.298   -15054.818   -15054.818    273.77975    273.77975    67937.247    67937.247   -712.26923   -712.26923 
Loop time of 53.6387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.900 hours/ns, 18.643 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    | 53.208     | 53.208     | 53.208     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078235   | 0.078235   | 0.078235   |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.33328    | 0.33328    | 0.33328    |   0.0 |  0.62
Other   |            | 0.01938    |            |       |  0.04

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:  419006 ave 419006 max 419006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419006
Ave neighs/atom = 104.751
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.108504815732, Press = -18.7956510241941
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   -14913.298   -14913.298   -15054.818   -15054.818    273.77975    273.77975    67937.247    67937.247   -712.26923   -712.26923 
    6000   -14915.091   -14915.091   -15054.518   -15054.518    269.72941    269.72941    67939.028    67939.028    -724.4219    -724.4219 
Loop time of 53.4568 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.616 ns/day, 14.849 hours/ns, 18.707 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    | 53.021     | 53.021     | 53.021     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098311   | 0.098311   | 0.098311   |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31828    | 0.31828    | 0.31828    |   0.0 |  0.60
Other   |            | 0.01928    |            |       |  0.04

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:  418784 ave 418784 max 418784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418784
Ave neighs/atom = 104.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.858720722898, Press = 17.8552176845942
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   -14915.091   -14915.091   -15054.518   -15054.518    269.72941    269.72941    67939.028    67939.028    -724.4219    -724.4219 
    7000   -14911.688   -14911.688     -15052.7     -15052.7    272.79805    272.79805    67950.746    67950.746    -674.4753    -674.4753 
Loop time of 52.9863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.718 hours/ns, 18.873 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.482     | 52.482     | 52.482     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038065   | 0.038065   | 0.038065   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40713    | 0.40713    | 0.40713    |   0.0 |  0.77
Other   |            | 0.05905    |            |       |  0.11

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:  418628 ave 418628 max 418628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418628
Ave neighs/atom = 104.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.103707893987, Press = 22.9973064966215
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   -14911.688   -14911.688     -15052.7     -15052.7    272.79805    272.79805    67950.746    67950.746    -674.4753    -674.4753 
    8000   -14916.673   -14916.673   -15053.287   -15053.287    264.28955    264.28955    67864.664    67864.664    1247.9835    1247.9835 
Loop time of 49.9093 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.39      | 49.39      | 49.39      |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098451   | 0.098451   | 0.098451   |   0.0 |  0.20
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.38054    | 0.38054    | 0.38054    |   0.0 |  0.76
Other   |            | 0.03983    |            |       |  0.08

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:  418856 ave 418856 max 418856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418856
Ave neighs/atom = 104.714
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.03731293129, Press = 11.4921718601787
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   -14916.673   -14916.673   -15053.287   -15053.287    264.28955    264.28955    67864.664    67864.664    1247.9835    1247.9835 
    9000   -14916.649   -14916.649    -15058.29    -15058.29    274.01281    274.01281    67848.905    67848.905    786.63077    786.63077 
Loop time of 49.9395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.872 hours/ns, 20.024 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.563     | 49.563     | 49.563     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078584   | 0.078584   | 0.078584   |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.27874    | 0.27874    | 0.27874    |   0.0 |  0.56
Other   |            | 0.01944    |            |       |  0.04

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:  420250 ave 420250 max 420250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420250
Ave neighs/atom = 105.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.924329726643, Press = 8.03275142275943
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   -14916.649   -14916.649    -15058.29    -15058.29    274.01281    274.01281    67848.905    67848.905    786.63077    786.63077 
   10000   -14917.313   -14917.313   -15055.468   -15055.468    267.27053    267.27053    67855.986    67855.986    1104.2665    1104.2665 
Loop time of 44.7168 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.421 hours/ns, 22.363 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.401     | 44.401     | 44.401     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058621   | 0.058621   | 0.058621   |   0.0 |  0.13
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.21834    | 0.21834    | 0.21834    |   0.0 |  0.49
Other   |            | 0.03915    |            |       |  0.09

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:  420484 ave 420484 max 420484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420484
Ave neighs/atom = 105.121
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 = 272.927513481001, Press = 4.1208338890993
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   -14917.313   -14917.313   -15055.468   -15055.468    267.27053    267.27053    67855.986    67855.986    1104.2665    1104.2665 
   11000   -14914.404   -14914.404   -15054.896   -15054.896    271.78991    271.78991    67916.943    67916.943   -232.16819   -232.16819 
Loop time of 46.2308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.869 ns/day, 12.842 hours/ns, 21.631 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    | 45.819     | 45.819     | 45.819     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039123   | 0.039123   | 0.039123   |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33363    | 0.33363    | 0.33363    |   0.0 |  0.72
Other   |            | 0.03933    |            |       |  0.09

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:  420522 ave 420522 max 420522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420522
Ave neighs/atom = 105.13
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 = 272.704340508583, Press = -3.19518764554426
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   -14914.404   -14914.404   -15054.896   -15054.896    271.78991    271.78991    67916.943    67916.943   -232.16819   -232.16819 
   12000   -14913.817   -14913.817   -15055.815   -15055.815    274.70409    274.70409    67920.858    67920.858   -411.57745   -411.57745 
Loop time of 47.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.817 ns/day, 13.211 hours/ns, 21.026 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.222     | 47.222     | 47.222     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058789   | 0.058789   | 0.058789   |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23949    | 0.23949    | 0.23949    |   0.0 |  0.50
Other   |            | 0.03944    |            |       |  0.08

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:  419420 ave 419420 max 419420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419420
Ave neighs/atom = 104.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.85710195053, Press = 1.5031770418498
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   -14913.817   -14913.817   -15055.815   -15055.815    274.70409    274.70409    67920.858    67920.858   -411.57745   -411.57745 
   13000   -14911.208   -14911.208   -15054.995   -15054.995    278.16607    278.16607    67870.524    67870.524    989.86995    989.86995 
Loop time of 48.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.370 hours/ns, 20.776 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.816     | 47.816     | 47.816     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058835   | 0.058835   | 0.058835   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23791    | 0.23791    | 0.23791    |   0.0 |  0.49
Other   |            | 0.01937    |            |       |  0.04

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:  418914 ave 418914 max 418914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418914
Ave neighs/atom = 104.728
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.94695949364, Press = 5.17308742679927
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   -14911.208   -14911.208   -15054.995   -15054.995    278.16607    278.16607    67870.524    67870.524    989.86995    989.86995 
   14000   -14916.321   -14916.321     -15058.8     -15058.8    275.63708    275.63708     67786.77     67786.77     2338.203     2338.203 
Loop time of 45.9892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.775 hours/ns, 21.744 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.583     | 45.583     | 45.583     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058443   | 0.058443   | 0.058443   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32845    | 0.32845    | 0.32845    |   0.0 |  0.71
Other   |            | 0.01933    |            |       |  0.04

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:  420218 ave 420218 max 420218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420218
Ave neighs/atom = 105.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.830357077863, Press = -0.213720301334553
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   -14916.321   -14916.321     -15058.8     -15058.8    275.63708    275.63708     67786.77     67786.77     2338.203     2338.203 
   15000   -14914.894   -14914.894   -15056.897   -15056.897    274.71505    274.71505    67921.541    67921.541    -780.6792    -780.6792 
Loop time of 42.3068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.042 ns/day, 11.752 hours/ns, 23.637 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.896     | 41.896     | 41.896     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061881   | 0.061881   | 0.061881   |   0.0 |  0.15
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.30957    | 0.30957    | 0.30957    |   0.0 |  0.73
Other   |            | 0.0394     |            |       |  0.09

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:  421766 ave 421766 max 421766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421766
Ave neighs/atom = 105.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.923552337344, Press = -1.69629676149469
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   -14914.894   -14914.894   -15056.897   -15056.897    274.71505    274.71505    67921.541    67921.541    -780.6792    -780.6792 
   16000    -14916.32    -14916.32   -15056.892   -15056.892    271.94672    271.94672    67950.502    67950.502   -1439.4922   -1439.4922 
Loop time of 44.3636 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.323 hours/ns, 22.541 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.006     | 44.006     | 44.006     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058631   | 0.058631   | 0.058631   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2791     | 0.2791     | 0.2791     |   0.0 |  0.63
Other   |            | 0.0194     |            |       |  0.04

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:  419128 ave 419128 max 419128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419128
Ave neighs/atom = 104.782
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.794719016594, Press = 1.15824551213498
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    -14916.32    -14916.32   -15056.892   -15056.892    271.94672    271.94672    67950.502    67950.502   -1439.4922   -1439.4922 
   17000   -14912.955   -14912.955   -15054.382   -15054.382    273.60005    273.60005    67897.172    67897.172    368.18471    368.18471 
Loop time of 43.2916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.025 hours/ns, 23.099 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.956     | 42.956     | 42.956     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038069   | 0.038069   | 0.038069   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25816    | 0.25816    | 0.25816    |   0.0 |  0.60
Other   |            | 0.03937    |            |       |  0.09

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:  418422 ave 418422 max 418422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418422
Ave neighs/atom = 104.606
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.717522223623, Press = 2.95428658797736
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   -14912.955   -14912.955   -15054.382   -15054.382    273.60005    273.60005    67897.172    67897.172    368.18471    368.18471 
   18000   -14912.389   -14912.389   -15051.299   -15051.299    268.72995    268.72995    67889.607    67889.607    1114.9257    1114.9257 
Loop time of 42.2663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.044 ns/day, 11.741 hours/ns, 23.659 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.891     | 41.891     | 41.891     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078001   | 0.078001   | 0.078001   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27821    | 0.27821    | 0.27821    |   0.0 |  0.66
Other   |            | 0.01916    |            |       |  0.05

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:  419432 ave 419432 max 419432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419432
Ave neighs/atom = 104.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.845771059184, Press = -0.575006154146066
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   -14912.389   -14912.389   -15051.299   -15051.299    268.72995    268.72995    67889.607    67889.607    1114.9257    1114.9257 
   19000   -14915.338   -14915.338   -15055.079   -15055.079     270.3387     270.3387    67916.624    67916.624   -281.75014   -281.75014 
Loop time of 45.5829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.144     | 45.144     | 45.144     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098289   | 0.098289   | 0.098289   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32143    | 0.32143    | 0.32143    |   0.0 |  0.71
Other   |            | 0.01944    |            |       |  0.04

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:  419878 ave 419878 max 419878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419878
Ave neighs/atom = 104.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.843668036233, Press = -2.27425546442059
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   -14915.338   -14915.338   -15055.079   -15055.079     270.3387     270.3387    67916.624    67916.624   -281.75014   -281.75014 
   20000    -14910.64    -14910.64   -15052.044   -15052.044    273.55585    273.55585    67939.405    67939.405   -294.13172   -294.13172 
Loop time of 41.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.653 hours/ns, 23.838 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.555     | 41.555     | 41.555     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038199   | 0.038199   | 0.038199   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33796    | 0.33796    | 0.33796    |   0.0 |  0.81
Other   |            | 0.01909    |            |       |  0.05

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:  419288 ave 419288 max 419288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419288
Ave neighs/atom = 104.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67913.1085266177

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0