# 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 4.049696564674378*${_u_distance}
variable latticeconst_converted equal 4.049696564674378*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04969656467438
Lattice spacing in x,y,z = 4.0497 4.0497 4.0497
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.497 40.497 40.497)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339031 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66415.1948248735    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66415.1948248735*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66415.1948248735 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.60004
  ghost atom cutoff = 7.60004
  binsize = 3.80002, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.60004
      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   -13311.961   -13311.961   -13473.832   -13473.832       313.15       313.15    66415.195    66415.195    2603.2428    2603.2428 
    1000   -13121.134   -13121.134   -13288.103   -13288.103    323.01278    323.01278    68791.903    68791.903   -41.020398   -41.020398 
Loop time of 20.1436 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.289 ns/day, 5.595 hours/ns, 49.644 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.428     | 19.428     | 19.428     |   0.0 | 96.45
Neigh   | 0.080532   | 0.080532   | 0.080532   |   0.0 |  0.40
Comm    | 0.079963   | 0.079963   | 0.079963   |   0.0 |  0.40
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.4747     | 0.4747     | 0.4747     |   0.0 |  2.36
Other   |            | 0.07993    |            |       |  0.40

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:  411164 ave 411164 max 411164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411164
Ave neighs/atom = 102.791
Neighbor list builds = 3
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   -13121.134   -13121.134   -13288.103   -13288.103    323.01278    323.01278    68791.903    68791.903   -41.020398   -41.020398 
    2000   -13144.238   -13144.238   -13301.487   -13301.487    304.20808    304.20808    68605.221    68605.221   -69.956219   -69.956219 
Loop time of 19.2047 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.499 ns/day, 5.335 hours/ns, 52.071 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.781     | 18.781     | 18.781     |   0.0 | 97.79
Neigh   | 0.036228   | 0.036228   | 0.036228   |   0.0 |  0.19
Comm    | 0.04083    | 0.04083    | 0.04083    |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.32673    | 0.32673    | 0.32673    |   0.0 |  1.70
Other   |            | 0.01998    |            |       |  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:  412992 ave 412992 max 412992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412992
Ave neighs/atom = 103.248
Neighbor list builds = 1
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   -13144.238   -13144.238   -13301.487   -13301.487    304.20808    304.20808    68605.221    68605.221   -69.956219   -69.956219 
    3000     -13130.8     -13130.8   -13296.986   -13296.986    321.49779    321.49779    68633.123    68633.123    450.26682    450.26682 
Loop time of 20.2877 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.259 ns/day, 5.635 hours/ns, 49.291 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.864     | 19.864     | 19.864     |   0.0 | 97.91
Neigh   | 0.036378   | 0.036378   | 0.036378   |   0.0 |  0.18
Comm    | 0.1015     | 0.1015     | 0.1015     |   0.0 |  0.50
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26533    | 0.26533    | 0.26533    |   0.0 |  1.31
Other   |            | 0.02004    |            |       |  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:  412158 ave 412158 max 412158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412158
Ave neighs/atom = 103.04
Neighbor list builds = 1
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     -13130.8     -13130.8   -13296.986   -13296.986    321.49779    321.49779    68633.123    68633.123    450.26682    450.26682 
    4000    -13135.27    -13135.27   -13297.239   -13297.239    313.34011    313.34011    68718.103    68718.103   -545.45742   -545.45742 
Loop time of 18.8609 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.581 ns/day, 5.239 hours/ns, 53.020 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.417     | 18.417     | 18.417     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059518   | 0.059518   | 0.059518   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32454    | 0.32454    | 0.32454    |   0.0 |  1.72
Other   |            | 0.05998    |            |       |  0.32

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:  412832 ave 412832 max 412832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412832
Ave neighs/atom = 103.208
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    -13135.27    -13135.27   -13297.239   -13297.239    313.34011    313.34011    68718.103    68718.103   -545.45742   -545.45742 
    5000   -13137.266   -13137.266   -13298.517   -13298.517    311.95164    311.95164    68551.212    68551.212    1164.8093    1164.8093 
Loop time of 20.9721 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.120 ns/day, 5.826 hours/ns, 47.682 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.367     | 20.367     | 20.367     |   0.0 | 97.11
Neigh   | 0.036628   | 0.036628   | 0.036628   |   0.0 |  0.17
Comm    | 0.11049    | 0.11049    | 0.11049    |   0.0 |  0.53
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41813    | 0.41813    | 0.41813    |   0.0 |  1.99
Other   |            | 0.04004    |            |       |  0.19

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:  411496 ave 411496 max 411496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411496
Ave neighs/atom = 102.874
Neighbor list builds = 1
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 = 312.582237675981, Press = -100.9303061619
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   -13137.266   -13137.266   -13298.517   -13298.517    311.95164    311.95164    68551.212    68551.212    1164.8093    1164.8093 
    6000   -13134.542   -13134.542   -13296.752   -13296.752    313.80613    313.80613    68679.998    68679.998   -119.61313   -119.61313 
Loop time of 21.1367 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.088 ns/day, 5.871 hours/ns, 47.311 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.476     | 20.476     | 20.476     |   0.0 | 96.88
Neigh   | 0.069351   | 0.069351   | 0.069351   |   0.0 |  0.33
Comm    | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45082    | 0.45082    | 0.45082    |   0.0 |  2.13
Other   |            | 0.01951    |            |       |  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:  411232 ave 411232 max 411232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411232
Ave neighs/atom = 102.808
Neighbor list builds = 2
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 = 312.791475811871, Press = -32.9337965800633
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   -13134.542   -13134.542   -13296.752   -13296.752    313.80613    313.80613    68679.998    68679.998   -119.61313   -119.61313 
    7000   -13135.884   -13135.884   -13297.524   -13297.524    312.70281    312.70281    68745.686    68745.686   -851.43955   -851.43955 
Loop time of 20.2677 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.263 ns/day, 5.630 hours/ns, 49.339 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.721     | 19.721     | 19.721     |   0.0 | 97.30
Neigh   | 0.016539   | 0.016539   | 0.016539   |   0.0 |  0.08
Comm    | 0.099944   | 0.099944   | 0.099944   |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4098     | 0.4098     | 0.4098     |   0.0 |  2.02
Other   |            | 0.02016    |            |       |  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:  409704 ave 409704 max 409704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409704
Ave neighs/atom = 102.426
Neighbor list builds = 1
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 = 313.229078645959, Press = 6.59428784530539
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   -13135.884   -13135.884   -13297.524   -13297.524    312.70281    312.70281    68745.686    68745.686   -851.43955   -851.43955 
    8000   -13138.724   -13138.724   -13300.707   -13300.707    313.36692    313.36692    68514.523    68514.523    1232.9335    1232.9335 
Loop time of 20.5484 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.205 ns/day, 5.708 hours/ns, 48.666 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.045     | 20.045     | 20.045     |   0.0 | 97.55
Neigh   | 0.036721   | 0.036721   | 0.036721   |   0.0 |  0.18
Comm    | 0.080857   | 0.080857   | 0.080857   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36617    | 0.36617    | 0.36617    |   0.0 |  1.78
Other   |            | 0.01989    |            |       |  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:  412544 ave 412544 max 412544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412544
Ave neighs/atom = 103.136
Neighbor list builds = 1
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 = 313.084422348683, Press = 0.717222678724012
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   -13138.724   -13138.724   -13300.707   -13300.707    313.36692    313.36692    68514.523    68514.523    1232.9335    1232.9335 
    9000   -13133.878   -13133.878   -13295.442   -13295.442    312.55729    312.55729     68769.12     68769.12   -910.36321   -910.36321 
Loop time of 18.2156 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.743 ns/day, 5.060 hours/ns, 54.898 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.927     | 17.927     | 17.927     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039541   | 0.039541   | 0.039541   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22941    | 0.22941    | 0.22941    |   0.0 |  1.26
Other   |            | 0.01998    |            |       |  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:  414252 ave 414252 max 414252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414252
Ave neighs/atom = 103.563
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.357685773, Press = 1.80282629789768
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   -13133.878   -13133.878   -13295.442   -13295.442    312.55729    312.55729     68769.12     68769.12   -910.36321   -910.36321 
   10000   -13135.485   -13135.485   -13297.522   -13297.522    313.47188    313.47188    68626.205    68626.205     310.5537     310.5537 
Loop time of 19.7076 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.384 ns/day, 5.474 hours/ns, 50.742 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    | 19.175     | 19.175     | 19.175     |   0.0 | 97.30
Neigh   | 0.072989   | 0.072989   | 0.072989   |   0.0 |  0.37
Comm    | 0.040936   | 0.040936   | 0.040936   |   0.0 |  0.21
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  1.92
Other   |            | 0.04       |            |       |  0.20

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:  412352 ave 412352 max 412352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412352
Ave neighs/atom = 103.088
Neighbor list builds = 2
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 = 313.463806703099, Press = -2.33268504548187
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   -13135.485   -13135.485   -13297.522   -13297.522    313.47188    313.47188    68626.205    68626.205     310.5537     310.5537 
   11000   -13132.645   -13132.645   -13293.956   -13293.956    312.06712    312.06712    68699.564    68699.564    40.997441    40.997441 
Loop time of 17.2976 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.995 ns/day, 4.805 hours/ns, 57.811 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.903     | 16.903     | 16.903     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10329    | 0.10329    | 0.10329    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25091    | 0.25091    | 0.25091    |   0.0 |  1.45
Other   |            | 0.04032    |            |       |  0.23

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:  412246 ave 412246 max 412246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412246
Ave neighs/atom = 103.061
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 = 313.637806869208, Press = -2.19231618302145
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   -13132.645   -13132.645   -13293.956   -13293.956    312.06712    312.06712    68699.564    68699.564    40.997441    40.997441 
   12000   -13132.322   -13132.322   -13294.209   -13294.209    313.18152    313.18152    68708.401    68708.401   -121.05458   -121.05458 
Loop time of 17.6379 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.899 ns/day, 4.899 hours/ns, 56.696 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.098     | 17.098     | 17.098     |   0.0 | 96.94
Neigh   | 0.07291    | 0.07291    | 0.07291    |   0.0 |  0.41
Comm    | 0.080514   | 0.080514   | 0.080514   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36699    | 0.36699    | 0.36699    |   0.0 |  2.08
Other   |            | 0.01979    |            |       |  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:  411626 ave 411626 max 411626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411626
Ave neighs/atom = 102.906
Neighbor list builds = 2
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 = 313.760966755068, Press = -2.27476719439082
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   -13132.322   -13132.322   -13294.209   -13294.209    313.18152    313.18152    68708.401    68708.401   -121.05458   -121.05458 
   13000   -13136.539   -13136.539   -13296.805   -13296.805    310.04505    310.04505    68679.634    68679.634   -225.04989   -225.04989 
Loop time of 16.0926 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.369 ns/day, 4.470 hours/ns, 62.140 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    | 15.653     | 15.653     | 15.653     |   0.0 | 97.27
Neigh   | 0.029001   | 0.029001   | 0.029001   |   0.0 |  0.18
Comm    | 0.1205     | 0.1205     | 0.1205     |   0.0 |  0.75
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.25005    | 0.25005    | 0.25005    |   0.0 |  1.55
Other   |            | 0.03973    |            |       |  0.25

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:  411992 ave 411992 max 411992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411992
Ave neighs/atom = 102.998
Neighbor list builds = 2
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 = 313.641596565664, Press = -0.579047511023003
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   -13136.539   -13136.539   -13296.805   -13296.805    310.04505    310.04505    68679.634    68679.634   -225.04989   -225.04989 
   14000    -13131.97    -13131.97   -13295.078   -13295.078    315.54291    315.54291     68615.92     68615.92    828.15573    828.15573 
Loop time of 14.8017 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.436     | 14.436     | 14.436     |   0.0 | 97.53
Neigh   | 0.01262    | 0.01262    | 0.01262    |   0.0 |  0.09
Comm    | 0.060684   | 0.060684   | 0.060684   |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25249    | 0.25249    | 0.25249    |   0.0 |  1.71
Other   |            | 0.03998    |            |       |  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:  412000 ave 412000 max 412000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412000
Ave neighs/atom = 103
Neighbor list builds = 1
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 = 313.759983148385, Press = -1.02426179668194
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    -13131.97    -13131.97   -13295.078   -13295.078    315.54291    315.54291     68615.92     68615.92    828.15573    828.15573 
   15000   -13138.287   -13138.287   -13296.764   -13296.764    306.58563    306.58563    68762.671    68762.671   -1040.0923   -1040.0923 
Loop time of 16.6203 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.198 ns/day, 4.617 hours/ns, 60.167 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.035     | 16.035     | 16.035     |   0.0 | 96.48
Neigh   | 0.12329    | 0.12329    | 0.12329    |   0.0 |  0.74
Comm    | 0.06056    | 0.06056    | 0.06056    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38186    | 0.38186    | 0.38186    |   0.0 |  2.30
Other   |            | 0.01974    |            |       |  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:  412780 ave 412780 max 412780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412780
Ave neighs/atom = 103.195
Neighbor list builds = 4
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 = 313.75628929718, Press = -1.26142241305927
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   -13138.287   -13138.287   -13296.764   -13296.764    306.58563    306.58563    68762.671    68762.671   -1040.0923   -1040.0923 
   16000   -13132.221   -13132.221   -13295.051   -13295.051    315.00461    315.00461     68548.14     68548.14    1477.2019    1477.2019 
Loop time of 15.864 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.446 ns/day, 4.407 hours/ns, 63.036 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.553     | 15.553     | 15.553     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059794   | 0.059794   | 0.059794   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21093    | 0.21093    | 0.21093    |   0.0 |  1.33
Other   |            | 0.04018    |            |       |  0.25

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:  410408 ave 410408 max 410408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410408
Ave neighs/atom = 102.602
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 = 313.71399143752, Press = 1.15759764142852
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   -13132.221   -13132.221   -13295.051   -13295.051    315.00461    315.00461     68548.14     68548.14    1477.2019    1477.2019 
   17000   -13139.259   -13139.259   -13299.137   -13299.137    309.29546    309.29546    68606.699    68606.699     244.4327     244.4327 
Loop time of 15.3882 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.615 ns/day, 4.274 hours/ns, 64.985 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    | 15.037     | 15.037     | 15.037     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059736   | 0.059736   | 0.059736   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27112    | 0.27112    | 0.27112    |   0.0 |  1.76
Other   |            | 0.02004    |            |       |  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:  413232 ave 413232 max 413232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413232
Ave neighs/atom = 103.308
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 = 313.650130810508, Press = -1.65807732392396
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   -13139.259   -13139.259   -13299.137   -13299.137    309.29546    309.29546    68606.699    68606.699     244.4327     244.4327 
   18000   -13137.304   -13137.304   -13299.117   -13299.117    313.03846    313.03846    68691.741    68691.741   -646.05854   -646.05854 
Loop time of 13.0479 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.622 ns/day, 3.624 hours/ns, 76.641 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.778     | 12.778     | 12.778     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059763   | 0.059763   | 0.059763   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18981    | 0.18981    | 0.18981    |   0.0 |  1.45
Other   |            | 0.01983    |            |       |  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:  412332 ave 412332 max 412332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412332
Ave neighs/atom = 103.083
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 = 313.467822699579, Press = 1.06642029931759
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   -13137.304   -13137.304   -13299.117   -13299.117    313.03846    313.03846    68691.741    68691.741   -646.05854   -646.05854 
   19000   -13137.167   -13137.167   -13298.497   -13298.497     312.1023     312.1023    68585.353    68585.353    723.67752    723.67752 
Loop time of 14.8038 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.836 ns/day, 4.112 hours/ns, 67.550 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.405     | 14.405     | 14.405     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039588   | 0.039588   | 0.039588   |   0.0 |  0.27
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33882    | 0.33882    | 0.33882    |   0.0 |  2.29
Other   |            | 0.01994    |            |       |  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:  411190 ave 411190 max 411190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411190
Ave neighs/atom = 102.797
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 = 313.442787371923, Press = 2.30215479356095
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   -13137.167   -13137.167   -13298.497   -13298.497     312.1023     312.1023    68585.353    68585.353    723.67752    723.67752 
   20000   -13133.274   -13133.274    -13296.79    -13296.79     316.3332     316.3332    68691.005    68691.005   -226.02127   -226.02127 
Loop time of 15.8936 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.436 ns/day, 4.415 hours/ns, 62.918 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.548     | 15.548     | 15.548     |   0.0 | 97.83
Neigh   | 0.036463   | 0.036463   | 0.036463   |   0.0 |  0.23
Comm    | 0.040422   | 0.040422   | 0.040422   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22884    | 0.22884    | 0.22884    |   0.0 |  1.44
Other   |            | 0.03966    |            |       |  0.25

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:  413166 ave 413166 max 413166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413166
Ave neighs/atom = 103.291
Neighbor list builds = 1
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 = 313.360235367265, Press = -0.738143376068556
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   -13133.274   -13133.274    -13296.79    -13296.79     316.3332     316.3332    68691.005    68691.005   -226.02127   -226.02127 
   21000   -13141.681   -13141.681   -13300.835   -13300.835    307.89489    307.89489    68625.363    68625.363   -187.85711   -187.85711 
Loop time of 13.8671 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.231 ns/day, 3.852 hours/ns, 72.113 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.59      | 13.59      | 13.59      |   0.0 | 98.00
Neigh   | 0.013182   | 0.013182   | 0.013182   |   0.0 |  0.10
Comm    | 0.039937   | 0.039937   | 0.039937   |   0.0 |  0.29
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.1838     | 0.1838     | 0.1838     |   0.0 |  1.33
Other   |            | 0.03974    |            |       |  0.29

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:  412018 ave 412018 max 412018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412018
Ave neighs/atom = 103.004
Neighbor list builds = 1
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68664.8559640789

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0