# 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 4.090000152587891*${_u_distance}
variable latticeconst_converted equal 4.090000152587891*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09000015258789
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205019 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9366575167    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9366575167*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9366575167 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 = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      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   -11269.144   -11269.144       -11400       -11400       253.15       253.15    68417.937    68417.937    2042.8753    2042.8753 
    1000    -11134.73    -11134.73   -11267.739   -11267.739    257.31498    257.31498     69436.45     69436.45    846.82086    846.82086 
Loop time of 28.2804 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.055 ns/day, 7.856 hours/ns, 35.360 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.707     | 27.707     | 27.707     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13811    | 0.13811    | 0.13811    |   0.0 |  0.49
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.41536    | 0.41536    | 0.41536    |   0.0 |  1.47
Other   |            | 0.01984    |            |       |  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:  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    -11134.73    -11134.73   -11267.739   -11267.739    257.31498    257.31498     69436.45     69436.45    846.82086    846.82086 
    2000   -11145.826   -11145.826   -11274.548   -11274.548    249.02095    249.02095    69483.519    69483.519   -768.42845   -768.42845 
Loop time of 30.6951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.815 ns/day, 8.526 hours/ns, 32.578 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.14      | 30.14      | 30.14      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078506   | 0.078506   | 0.078506   |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43682    | 0.43682    | 0.43682    |   0.0 |  1.42
Other   |            | 0.04023    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535726 ave 535726 max 535726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535726
Ave neighs/atom = 133.931
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   -11145.826   -11145.826   -11274.548   -11274.548    249.02095    249.02095    69483.519    69483.519   -768.42845   -768.42845 
    3000   -11139.491   -11139.491   -11272.127   -11272.127      256.593      256.593    69406.165    69406.165    889.46158    889.46158 
Loop time of 29.9103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.308 hours/ns, 33.433 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.254     | 29.254     | 29.254     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1589     | 0.1589     | 0.1589     |   0.0 |  0.53
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.41705    | 0.41705    | 0.41705    |   0.0 |  1.39
Other   |            | 0.08053    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535772 ave 535772 max 535772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535772
Ave neighs/atom = 133.943
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   -11139.491   -11139.491   -11272.127   -11272.127      256.593      256.593    69406.165    69406.165    889.46158    889.46158 
    4000   -11142.613   -11142.613   -11273.301   -11273.301    252.82561    252.82561    69455.436    69455.436   -153.10318   -153.10318 
Loop time of 31.3852 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.767     | 30.767     | 30.767     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13956    | 0.13956    | 0.13956    |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45784    | 0.45784    | 0.45784    |   0.0 |  1.46
Other   |            | 0.02041    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535814 ave 535814 max 535814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535814
Ave neighs/atom = 133.953
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   -11142.613   -11142.613   -11273.301   -11273.301    252.82561    252.82561    69455.436    69455.436   -153.10318   -153.10318 
    5000   -11144.769   -11144.769    -11274.93    -11274.93    251.80519    251.80519    69472.978    69472.978   -552.63103   -552.63103 
Loop time of 30.5082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.474 hours/ns, 32.778 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    | 29.97      | 29.97      | 29.97      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099598   | 0.099598   | 0.099598   |   0.0 |  0.33
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.35907    | 0.35907    | 0.35907    |   0.0 |  1.18
Other   |            | 0.07925    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535800 ave 535800 max 535800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535800
Ave neighs/atom = 133.95
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 = 249.143063540177, Press = 81.7428360245065
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   -11144.769   -11144.769    -11274.93    -11274.93    251.80519    251.80519    69472.978    69472.978   -552.63103   -552.63103 
    6000   -11141.081   -11141.081   -11272.119   -11272.119    253.50291    253.50291     69407.58     69407.58    836.60412    836.60412 
Loop time of 30.3915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.843 ns/day, 8.442 hours/ns, 32.904 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    | 29.719     | 29.719     | 29.719     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13841    | 0.13841    | 0.13841    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4333     | 0.4333     | 0.4333     |   0.0 |  1.43
Other   |            | 0.1004     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535814 ave 535814 max 535814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535814
Ave neighs/atom = 133.953
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 = 253.044295491836, Press = -1.57144580656101
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   -11141.081   -11141.081   -11272.119   -11272.119    253.50291    253.50291     69407.58     69407.58    836.60412    836.60412 
    7000   -11142.424   -11142.424   -11274.922   -11274.922    256.32692    256.32692    69374.378    69374.378    1011.9649    1011.9649 
Loop time of 30.2869 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.853 ns/day, 8.413 hours/ns, 33.018 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.736     | 29.736     | 29.736     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098838   | 0.098838   | 0.098838   |   0.0 |  0.33
Output  | 0.020088   | 0.020088   | 0.020088   |   0.0 |  0.07
Modify  | 0.37168    | 0.37168    | 0.37168    |   0.0 |  1.23
Other   |            | 0.0603     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535894 ave 535894 max 535894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535894
Ave neighs/atom = 133.974
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 = 252.977155486321, Press = 13.7190674595846
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   -11142.424   -11142.424   -11274.922   -11274.922    256.32692    256.32692    69374.378    69374.378    1011.9649    1011.9649 
    8000   -11141.013   -11141.013   -11271.189   -11271.189    251.83411    251.83411    69521.762    69521.762    -907.0438    -907.0438 
Loop time of 30.2423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.506     | 29.506     | 29.506     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1698     | 0.1698     | 0.1698     |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48624    | 0.48624    | 0.48624    |   0.0 |  1.61
Other   |            | 0.08053    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535904 ave 535904 max 535904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535904
Ave neighs/atom = 133.976
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 = 253.202658088334, Press = 1.83608378130385
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   -11141.013   -11141.013   -11271.189   -11271.189    251.83411    251.83411    69521.762    69521.762    -907.0438    -907.0438 
    9000    -11141.44    -11141.44   -11272.402   -11272.402    253.35516    253.35516    69394.781    69394.781    957.81981    957.81981 
Loop time of 30.2187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.394 hours/ns, 33.092 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.607     | 29.607     | 29.607     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078946   | 0.078946   | 0.078946   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49253    | 0.49253    | 0.49253    |   0.0 |  1.63
Other   |            | 0.04052    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535636 ave 535636 max 535636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535636
Ave neighs/atom = 133.909
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 = 253.212932853752, Press = 1.50585976225802
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    -11141.44    -11141.44   -11272.402   -11272.402    253.35516    253.35516    69394.781    69394.781    957.81981    957.81981 
   10000   -11142.168   -11142.168   -11272.917   -11272.917    252.94325    252.94325    69459.162    69459.162   -117.32566   -117.32566 
Loop time of 30.2426 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.657     | 29.657     | 29.657     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13804    | 0.13804    | 0.13804    |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.40668    | 0.40668    | 0.40668    |   0.0 |  1.34
Other   |            | 0.04101    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535876 ave 535876 max 535876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535876
Ave neighs/atom = 133.969
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 = 253.045489779164, Press = 3.8003559117112
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   -11142.168   -11142.168   -11272.917   -11272.917    252.94325    252.94325    69459.162    69459.162   -117.32566   -117.32566 
   11000    -11139.18    -11139.18   -11270.157   -11270.157    253.38325    253.38325    69512.629    69512.629   -609.36348   -609.36348 
Loop time of 31.2495 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.765 ns/day, 8.680 hours/ns, 32.001 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    | 30.477     | 30.477     | 30.477     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18904    | 0.18904    | 0.18904    |   0.0 |  0.60
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50329    | 0.50329    | 0.50329    |   0.0 |  1.61
Other   |            | 0.08034    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535802 ave 535802 max 535802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535802
Ave neighs/atom = 133.951
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 = 253.074303708057, Press = -0.372788513560283
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    -11139.18    -11139.18   -11270.157   -11270.157    253.38325    253.38325    69512.629    69512.629   -609.36348   -609.36348 
   12000     -11144.8     -11144.8   -11273.699   -11273.699    249.36371    249.36371    69415.803    69415.803    439.74151    439.74151 
Loop time of 30.1341 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.867 ns/day, 8.371 hours/ns, 33.185 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.613     | 29.613     | 29.613     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11833    | 0.11833    | 0.11833    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34225    | 0.34225    | 0.34225    |   0.0 |  1.14
Other   |            | 0.0603     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535668 ave 535668 max 535668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535668
Ave neighs/atom = 133.917
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 = 253.056737566656, Press = -3.44361184974417
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     -11144.8     -11144.8   -11273.699   -11273.699    249.36371    249.36371    69415.803    69415.803    439.74151    439.74151 
   13000   -11141.196   -11141.196   -11272.301   -11272.301    253.63116    253.63116    69369.711    69369.711    1450.0584    1450.0584 
Loop time of 30.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.877 ns/day, 8.341 hours/ns, 33.303 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.375     | 29.375     | 29.375     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17909    | 0.17909    | 0.17909    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43298    | 0.43298    | 0.43298    |   0.0 |  1.44
Other   |            | 0.04015    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535778 ave 535778 max 535778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535778
Ave neighs/atom = 133.945
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 = 252.980523054307, Press = 2.80683458622536
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   -11141.196   -11141.196   -11272.301   -11272.301    253.63116    253.63116    69369.711    69369.711    1450.0584    1450.0584 
   14000   -11145.489   -11145.489   -11274.712   -11274.712    249.99016    249.99016     69504.87     69504.87   -1054.0895   -1054.0895 
Loop time of 31.0421 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.214 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.32      | 30.32      | 30.32      |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13927    | 0.13927    | 0.13927    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54305    | 0.54305    | 0.54305    |   0.0 |  1.75
Other   |            | 0.04021    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535810 ave 535810 max 535810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535810
Ave neighs/atom = 133.952
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 = 252.960652091762, Press = 3.00591677710194
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   -11145.489   -11145.489   -11274.712   -11274.712    249.99016    249.99016     69504.87     69504.87   -1054.0895   -1054.0895 
   15000   -11141.368   -11141.368   -11273.723   -11273.723    256.04995    256.04995    69423.079    69423.079    394.71031    394.71031 
Loop time of 29.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.159 hours/ns, 34.045 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.723     | 28.723     | 28.723     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16019    | 0.16019    | 0.16019    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46996    | 0.46996    | 0.46996    |   0.0 |  1.60
Other   |            | 0.02015    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535796 ave 535796 max 535796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535796
Ave neighs/atom = 133.949
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 = 252.812170221827, Press = -1.03319544733551
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   -11141.368   -11141.368   -11273.723   -11273.723    256.04995    256.04995    69423.079    69423.079    394.71031    394.71031 
   16000    -11145.52    -11145.52   -11273.495   -11273.495    247.57475    247.57475    69432.376    69432.376    169.30439    169.30439 
Loop time of 30.4693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.464 hours/ns, 32.820 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    | 29.814     | 29.814     | 29.814     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17945    | 0.17945    | 0.17945    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41505    | 0.41505    | 0.41505    |   0.0 |  1.36
Other   |            | 0.06066    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535762 ave 535762 max 535762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535762
Ave neighs/atom = 133.94
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 = 252.785607752802, Press = 2.04020014080594
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    -11145.52    -11145.52   -11273.495   -11273.495    247.57475    247.57475    69432.376    69432.376    169.30439    169.30439 
   17000   -11139.757   -11139.757   -11272.625   -11272.625      257.042      257.042    69497.817    69497.817   -720.69526   -720.69526 
Loop time of 29.8407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.895 ns/day, 8.289 hours/ns, 33.511 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.489     | 29.489     | 29.489     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038597   | 0.038597   | 0.038597   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27253    | 0.27253    | 0.27253    |   0.0 |  0.91
Other   |            | 0.04054    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535742 ave 535742 max 535742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535742
Ave neighs/atom = 133.935
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 = 252.792336949745, Press = 1.25643014117393
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   -11139.757   -11139.757   -11272.625   -11272.625      257.042      257.042    69497.817    69497.817   -720.69526   -720.69526 
   18000   -11145.272   -11145.272     -11273.4     -11273.4    247.87173    247.87173    69464.677    69464.677   -294.65106   -294.65106 
Loop time of 28.8285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.243     | 28.243     | 28.243     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14279    | 0.14279    | 0.14279    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36258    | 0.36258    | 0.36258    |   0.0 |  1.26
Other   |            | 0.0806     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535666 ave 535666 max 535666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535666
Ave neighs/atom = 133.917
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 = 252.768756615615, Press = -0.145571700763549
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   -11145.272   -11145.272     -11273.4     -11273.4    247.87173    247.87173    69464.677    69464.677   -294.65106   -294.65106 
   19000   -11141.177   -11141.177   -11271.658   -11271.658    252.42459    252.42459    69419.271    69419.271    700.17415    700.17415 
Loop time of 29.1549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.963 ns/day, 8.099 hours/ns, 34.300 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.555     | 28.555     | 28.555     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098611   | 0.098611   | 0.098611   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44129    | 0.44129    | 0.44129    |   0.0 |  1.51
Other   |            | 0.06036    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535792 ave 535792 max 535792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535792
Ave neighs/atom = 133.948
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 = 252.779269445816, Press = 2.08697934566347
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   -11141.177   -11141.177   -11271.658   -11271.658    252.42459    252.42459    69419.271    69419.271    700.17415    700.17415 
   20000   -11140.917   -11140.917   -11273.437   -11273.437    256.36948    256.36948    69468.217    69468.217   -274.53659   -274.53659 
Loop time of 25.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.362 ns/day, 7.139 hours/ns, 38.907 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.222     | 25.222     | 25.222     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03911    | 0.03911    | 0.03911    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40339    | 0.40339    | 0.40339    |   0.0 |  1.57
Other   |            | 0.03704    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536016 ave 536016 max 536016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536016
Ave neighs/atom = 134.004
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 = 252.738032656766, Press = -0.691194008216272
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   -11140.917   -11140.917   -11273.437   -11273.437    256.36948    256.36948    69468.217    69468.217   -274.53659   -274.53659 
   21000    -11144.29    -11144.29   -11275.082   -11275.082    253.02617    253.02617    69368.847    69368.847    1085.9551    1085.9551 
Loop time of 29.2497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.954 ns/day, 8.125 hours/ns, 34.188 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.653     | 28.653     | 28.653     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099189   | 0.099189   | 0.099189   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43681    | 0.43681    | 0.43681    |   0.0 |  1.49
Other   |            | 0.06054    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535800 ave 535800 max 535800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535800
Ave neighs/atom = 133.95
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 = 252.771731022342, Press = -0.137259868060906
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    -11144.29    -11144.29   -11275.082   -11275.082    253.02617    253.02617    69368.847    69368.847    1085.9551    1085.9551 
   22000   -11139.953   -11139.953   -11270.859   -11270.859    253.24764    253.24764    69473.626    69473.626   -120.51021   -120.51021 
Loop time of 29.0387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.066 hours/ns, 34.437 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    | 28.488     | 28.488     | 28.488     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098475   | 0.098475   | 0.098475   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37184    | 0.37184    | 0.37184    |   0.0 |  1.28
Other   |            | 0.08029    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535888 ave 535888 max 535888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535888
Ave neighs/atom = 133.972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.826847327221, Press = 1.85535291445402
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 
   22000   -11139.953   -11139.953   -11270.859   -11270.859    253.24764    253.24764    69473.626    69473.626   -120.51021   -120.51021 
   23000   -11139.794   -11139.794   -11272.019   -11272.019     255.7979     255.7979    69454.312    69454.312    125.68844    125.68844 
Loop time of 29.2661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.952 ns/day, 8.129 hours/ns, 34.169 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.705     | 28.705     | 28.705     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078717   | 0.078717   | 0.078717   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44172    | 0.44172    | 0.44172    |   0.0 |  1.51
Other   |            | 0.04052    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535734 ave 535734 max 535734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535734
Ave neighs/atom = 133.934
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 = 252.839214311024, Press = 0.766128244414612
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 
   23000   -11139.794   -11139.794   -11272.019   -11272.019     255.7979     255.7979    69454.312    69454.312    125.68844    125.68844 
   24000   -11143.372   -11143.372   -11274.938   -11274.938    254.52311    254.52311    69427.086    69427.086    146.77947    146.77947 
Loop time of 26.9964 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.499 hours/ns, 37.042 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.365     | 26.365     | 26.365     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13931    | 0.13931    | 0.13931    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45172    | 0.45172    | 0.45172    |   0.0 |  1.67
Other   |            | 0.04067    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535740 ave 535740 max 535740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535740
Ave neighs/atom = 133.935
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 = 252.885904655002, Press = 0.0737073464741087
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 
   24000   -11143.372   -11143.372   -11274.938   -11274.938    254.52311    254.52311    69427.086    69427.086    146.77947    146.77947 
   25000   -11135.803   -11135.803   -11271.352   -11271.352    262.23024    262.23024    69482.625    69482.625   -238.80859   -238.80859 
Loop time of 25.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.399 ns/day, 7.061 hours/ns, 39.337 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.019     | 25.019     | 25.019     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078802   | 0.078802   | 0.078802   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28277    | 0.28277    | 0.28277    |   0.0 |  1.11
Other   |            | 0.04033    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535942 ave 535942 max 535942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535942
Ave neighs/atom = 133.986
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 = 252.937388291346, Press = 1.75593523856881
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 
   25000   -11135.803   -11135.803   -11271.352   -11271.352    262.23024    262.23024    69482.625    69482.625   -238.80859   -238.80859 
   26000    -11142.72    -11142.72    -11275.52    -11275.52     256.9101     256.9101    69501.797    69501.797   -1049.7341   -1049.7341 
Loop time of 28.7845 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.996 hours/ns, 34.741 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.25      | 28.25      | 28.25      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.159      | 0.159      | 0.159      |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34153    | 0.34153    | 0.34153    |   0.0 |  1.19
Other   |            | 0.0343     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535674 ave 535674 max 535674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535674
Ave neighs/atom = 133.918
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
69450.9858742273

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0