# 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 3.878984525799751*${_u_distance}
variable latticeconst_converted equal 3.878984525799751*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87898452579975
Lattice spacing in x,y,z = 3.87898 3.87898 3.87898
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000350952 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001
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 58365.2219375787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58365.2219375787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58365.2219375787 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.35743
  ghost atom cutoff = 7.35743
  binsize = 3.67871, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35743
      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    -15469.95    -15469.95   -15600.806   -15600.806       253.15       253.15    58365.222    58365.222    2394.7738    2394.7738 
    1000   -15325.443   -15325.443   -15459.766   -15459.766    259.85791    259.85791    59252.638    59252.638   -68.816305   -68.816305 
Loop time of 67.9175 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.333     | 67.333     | 67.333     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13894    | 0.13894    | 0.13894    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.415      | 0.415      | 0.415      |   0.0 |  0.61
Other   |            | 0.03071    |            |       |  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:  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   -15325.443   -15325.443   -15459.766   -15459.766    259.85791    259.85791    59252.638    59252.638   -68.816305   -68.816305 
    2000    -15340.84    -15340.84   -15469.012   -15469.012    247.95905    247.95905    59142.617    59142.617    1502.5173    1502.5173 
Loop time of 72.8089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.187 ns/day, 20.225 hours/ns, 13.735 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.272     | 72.272     | 72.272     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059614   | 0.059614   | 0.059614   |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.41717    | 0.41717    | 0.41717    |   0.0 |  0.57
Other   |            | 0.05988    |            |       |  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:  484378 ave 484378 max 484378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484378
Ave neighs/atom = 121.094
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    -15340.84    -15340.84   -15469.012   -15469.012    247.95905    247.95905    59142.617    59142.617    1502.5173    1502.5173 
    3000   -15329.618   -15329.618   -15465.752   -15465.752    263.36186    263.36186     59248.78     59248.78   -860.89589   -860.89589 
Loop time of 71.1281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.413     | 70.413     | 70.413     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1395     | 0.1395     | 0.1395     |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.47569    | 0.47569    | 0.47569    |   0.0 |  0.67
Other   |            | 0.0999     |            |       |  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:  488648 ave 488648 max 488648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488648
Ave neighs/atom = 122.162
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   -15329.618   -15329.618   -15465.752   -15465.752    263.36186    263.36186     59248.78     59248.78   -860.89589   -860.89589 
    4000   -15339.302   -15339.302   -15465.807   -15465.807    244.73222    244.73222    59219.266    59219.266   -184.53421   -184.53421 
Loop time of 71.5934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.887 hours/ns, 13.968 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.918     | 70.918     | 70.918     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15921    | 0.15921    | 0.15921    |   0.0 |  0.22
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.45644    | 0.45644    | 0.45644    |   0.0 |  0.64
Other   |            | 0.05995    |            |       |  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:  485826 ave 485826 max 485826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485826
Ave neighs/atom = 121.457
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   -15339.302   -15339.302   -15465.807   -15465.807    244.73222    244.73222    59219.266    59219.266   -184.53421   -184.53421 
    5000   -15333.267   -15333.267   -15465.073   -15465.073    254.98787    254.98787    59217.156    59217.156    136.00196    136.00196 
Loop time of 70.2678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.230 ns/day, 19.519 hours/ns, 14.231 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.871     | 69.871     | 69.871     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23849    | 0.23849    | 0.23849    |   0.0 |  0.34
Other   |            | 0.03963    |            |       |  0.06

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:  486038 ave 486038 max 486038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486038
Ave neighs/atom = 121.51
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 = 254.740607233873, Press = -102.404419242037
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   -15333.267   -15333.267   -15465.073   -15465.073    254.98787    254.98787    59217.156    59217.156    136.00196    136.00196 
    6000    -15338.73    -15338.73   -15466.261   -15466.261    246.71659    246.71659    59212.034    59212.034    3.6959209    3.6959209 
Loop time of 68.9954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.282     | 68.282     | 68.282     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12627    | 0.12627    | 0.12627    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50666    | 0.50666    | 0.50666    |   0.0 |  0.73
Other   |            | 0.08053    |            |       |  0.12

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:  486142 ave 486142 max 486142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486142
Ave neighs/atom = 121.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111932429149, Press = 19.8507923966619
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    -15338.73    -15338.73   -15466.261   -15466.261    246.71659    246.71659    59212.034    59212.034    3.6959209    3.6959209 
    7000   -15332.315   -15332.315   -15464.664   -15464.664    256.03707    256.03707    59259.029    59259.029   -1111.8654   -1111.8654 
Loop time of 69.4933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.304 hours/ns, 14.390 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.964     | 68.964     | 68.964     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059749   | 0.059749   | 0.059749   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36994    | 0.36994    | 0.36994    |   0.0 |  0.53
Other   |            | 0.09994    |            |       |  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:  486324 ave 486324 max 486324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486324
Ave neighs/atom = 121.581
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 = 253.203110759799, Press = -21.004755351279
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   -15332.315   -15332.315   -15464.664   -15464.664    256.03707    256.03707    59259.029    59259.029   -1111.8654   -1111.8654 
    8000   -15333.465   -15333.465    -15464.35    -15464.35    253.20764    253.20764      59182.2      59182.2    1213.9276    1213.9276 
Loop time of 69.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.264 hours/ns, 14.419 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.868     | 68.868     | 68.868     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09902    | 0.09902    | 0.09902    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32416    | 0.32416    | 0.32416    |   0.0 |  0.47
Other   |            | 0.05992    |            |       |  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:  485116 ave 485116 max 485116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485116
Ave neighs/atom = 121.279
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 = 253.10424284579, Press = 6.44323738444125
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   -15333.465   -15333.465    -15464.35    -15464.35    253.20764    253.20764      59182.2      59182.2    1213.9276    1213.9276 
    9000   -15335.519   -15335.519   -15468.323   -15468.323    256.91876    256.91876    59200.802    59200.802   -73.589226   -73.589226 
Loop time of 69.1897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.59      | 68.59      | 68.59      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42016    | 0.42016    | 0.42016    |   0.0 |  0.61
Other   |            | 0.05996    |            |       |  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:  486810 ave 486810 max 486810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486810
Ave neighs/atom = 121.703
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 = 253.524605582984, Press = -1.253436114838
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   -15335.519   -15335.519   -15468.323   -15468.323    256.91876    256.91876    59200.802    59200.802   -73.589226   -73.589226 
   10000   -15334.907   -15334.907   -15464.523   -15464.523    250.75108    250.75108    59181.355    59181.355    1254.2482    1254.2482 
Loop time of 69.3678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.948     | 68.948     | 68.948     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059122   | 0.059122   | 0.059122   |   0.0 |  0.09
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.34115    | 0.34115    | 0.34115    |   0.0 |  0.49
Other   |            | 0.01962    |            |       |  0.03

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:  487606 ave 487606 max 487606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487606
Ave neighs/atom = 121.901
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 = 253.524042740456, Press = -9.04961326633558
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   -15334.907   -15334.907   -15464.523   -15464.523    250.75108    250.75108    59181.355    59181.355    1254.2482    1254.2482 
   11000   -15337.494   -15337.494   -15468.172   -15468.172    252.80548    252.80548    59171.288    59171.288    895.62558    895.62558 
Loop time of 66.7255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.252     | 66.252     | 66.252     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079031   | 0.079031   | 0.079031   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3744     | 0.3744     | 0.3744     |   0.0 |  0.56
Other   |            | 0.01966    |            |       |  0.03

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:  487450 ave 487450 max 487450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487450
Ave neighs/atom = 121.862
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 = 253.313517352004, Press = 2.20301548298315
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   -15337.494   -15337.494   -15468.172   -15468.172    252.80548    252.80548    59171.288    59171.288    895.62558    895.62558 
   12000   -15333.185   -15333.185    -15464.51    -15464.51    254.05789    254.05789    59304.466    59304.466   -2451.5712   -2451.5712 
Loop time of 65.6664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.316 ns/day, 18.241 hours/ns, 15.228 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.069     | 65.069     | 65.069     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059113   | 0.059113   | 0.059113   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47801    | 0.47801    | 0.47801    |   0.0 |  0.73
Other   |            | 0.05981    |            |       |  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:  488068 ave 488068 max 488068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488068
Ave neighs/atom = 122.017
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 = 253.272802549603, Press = -1.56416609062492
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   -15333.185   -15333.185    -15464.51    -15464.51    254.05789    254.05789    59304.466    59304.466   -2451.5712   -2451.5712 
   13000   -15336.634   -15336.634   -15467.581   -15467.581    253.32639    253.32639    59191.958    59191.958    410.24084    410.24084 
Loop time of 65.8379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.48      | 65.48      | 65.48      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13931    | 0.13931    | 0.13931    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19913    | 0.19913    | 0.19913    |   0.0 |  0.30
Other   |            | 0.01962    |            |       |  0.03

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:  483966 ave 483966 max 483966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483966
Ave neighs/atom = 120.992
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 = 253.446360717798, Press = -2.21526215474784
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   -15336.634   -15336.634   -15467.581   -15467.581    253.32639    253.32639    59191.958    59191.958    410.24084    410.24084 
   14000   -15331.947   -15331.947   -15465.803   -15465.803    258.95308    258.95308    59181.296    59181.296     1065.061     1065.061 
Loop time of 75.3481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.930 hours/ns, 13.272 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.814     | 74.814     | 74.814     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099169   | 0.099169   | 0.099169   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39508    | 0.39508    | 0.39508    |   0.0 |  0.52
Other   |            | 0.0399     |            |       |  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:  487360 ave 487360 max 487360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487360
Ave neighs/atom = 121.84
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 = 253.361055292359, Press = 0.763558551058816
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   -15331.947   -15331.947   -15465.803   -15465.803    258.95308    258.95308    59181.296    59181.296     1065.061     1065.061 
   15000   -15336.008   -15336.008   -15466.558   -15466.558    252.55911    252.55911     59214.63     59214.63   -128.96622   -128.96622 
Loop time of 77.2652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.463 hours/ns, 12.942 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.697     | 76.697     | 76.697     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14959    | 0.14959    | 0.14959    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37833    | 0.37833    | 0.37833    |   0.0 |  0.49
Other   |            | 0.03982    |            |       |  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:  487154 ave 487154 max 487154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487154
Ave neighs/atom = 121.788
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 = 253.50142725554, Press = 1.0309962586039
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   -15336.008   -15336.008   -15466.558   -15466.558    252.55911    252.55911     59214.63     59214.63   -128.96622   -128.96622 
   16000   -15331.472   -15331.472    -15465.83    -15465.83    259.92411    259.92411    59240.017    59240.017   -614.09081   -614.09081 
Loop time of 78.8897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.914 hours/ns, 12.676 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.149     | 78.149     | 78.149     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52196    | 0.52196    | 0.52196    |   0.0 |  0.66
Other   |            | 0.0799     |            |       |  0.10

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:  486732 ave 486732 max 486732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486732
Ave neighs/atom = 121.683
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 = 253.545985628227, Press = -4.41881607351514
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   -15331.472   -15331.472    -15465.83    -15465.83    259.92411    259.92411    59240.017    59240.017   -614.09081   -614.09081 
   17000   -15337.623   -15337.623   -15467.949   -15467.949    252.12332    252.12332    59174.214    59174.214    792.87412    792.87412 
Loop time of 78.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.841     | 77.841     | 77.841     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42965    | 0.42965    | 0.42965    |   0.0 |  0.55
Other   |            | 0.01982    |            |       |  0.03

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:  485420 ave 485420 max 485420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485420
Ave neighs/atom = 121.355
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 = 253.489511585072, Press = -0.892760571601321
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   -15337.623   -15337.623   -15467.949   -15467.949    252.12332    252.12332    59174.214    59174.214    792.87412    792.87412 
   18000   -15334.071   -15334.071    -15466.03    -15466.03    255.28499    255.28499     59192.25     59192.25    661.69478    661.69478 
Loop time of 77.8388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.110 ns/day, 21.622 hours/ns, 12.847 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.019     | 77.019     | 77.019     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059394   | 0.059394   | 0.059394   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.74087    | 0.74087    | 0.74087    |   0.0 |  0.95
Other   |            | 0.01989    |            |       |  0.03

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:  488060 ave 488060 max 488060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488060
Ave neighs/atom = 122.015
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 = 253.443444734621, Press = -0.499925674335928
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   -15334.071   -15334.071    -15466.03    -15466.03    255.28499    255.28499     59192.25     59192.25    661.69478    661.69478 
   19000   -15337.221   -15337.221   -15468.435   -15468.435    253.84182    253.84182    59165.429    59165.429    1060.0721    1060.0721 
Loop time of 75.0835 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.857 hours/ns, 13.318 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.408     | 74.408     | 74.408     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088731   | 0.088731   | 0.088731   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56647    | 0.56647    | 0.56647    |   0.0 |  0.75
Other   |            | 0.01982    |            |       |  0.03

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:  486554 ave 486554 max 486554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486554
Ave neighs/atom = 121.638
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 = 253.357167071171, Press = -0.781993113047009
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   -15337.221   -15337.221   -15468.435   -15468.435    253.84182    253.84182    59165.429    59165.429    1060.0721    1060.0721 
   20000   -15335.539   -15335.539   -15466.646   -15466.646    253.63638    253.63638    59183.908    59183.908    784.63156    784.63156 
Loop time of 74.8782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.216     | 74.216     | 74.216     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45031    | 0.45031    | 0.45031    |   0.0 |  0.60
Other   |            | 0.0597     |            |       |  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:  487992 ave 487992 max 487992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487992
Ave neighs/atom = 121.998
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 = 253.230929103561, Press = 0.923467936265059
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 
   20000   -15335.539   -15335.539   -15466.646   -15466.646    253.63638    253.63638    59183.908    59183.908    784.63156    784.63156 
   21000   -15331.063   -15331.063   -15462.451   -15462.451    254.17922    254.17922    59312.689    59312.689   -2310.0217   -2310.0217 
Loop time of 71.5832 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.884 hours/ns, 13.970 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.155     | 71.155     | 71.155     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039239   | 0.039239   | 0.039239   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34936    | 0.34936    | 0.34936    |   0.0 |  0.49
Other   |            | 0.03985    |            |       |  0.06

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:  487394 ave 487394 max 487394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487394
Ave neighs/atom = 121.849
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 = 253.290045000778, Press = -4.01495540102193
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 
   21000   -15331.063   -15331.063   -15462.451   -15462.451    254.17922    254.17922    59312.689    59312.689   -2310.0217   -2310.0217 
   22000   -15336.954   -15336.954   -15466.919   -15466.919    251.42692    251.42692    59207.789    59207.789   -2.7521156   -2.7521156 
Loop time of 65.3764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.160 hours/ns, 15.296 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.92      | 64.92      | 64.92      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11965    | 0.11965    | 0.11965    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29653    | 0.29653    | 0.29653    |   0.0 |  0.45
Other   |            | 0.03983    |            |       |  0.06

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:  483384 ave 483384 max 483384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483384
Ave neighs/atom = 120.846
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59215.9081206794

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0