# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.056164935231209*${_u_distance}
variable latticeconst_converted equal 4.056164935231209*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616493523121
Lattice spacing in x,y,z = 4.05616 4.05616 4.05616
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000496864 secs

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

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

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

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

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15028.331   -15028.331    -15200.54    -15200.54       333.15       333.15    66733.948    66733.948    2756.3264    2756.3264 
    1000   -14828.604   -14828.604   -15009.054   -15009.054    349.09405    349.09405    68264.517    68264.517    237.37743    237.37743 
Loop time of 51.4463 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.679 ns/day, 14.291 hours/ns, 19.438 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    | 51.018     | 51.018     | 51.018     |   0.0 | 99.17
Neigh   | 0.01474    | 0.01474    | 0.01474    |   0.0 |  0.03
Comm    | 0.048118   | 0.048118   | 0.048118   |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34423    | 0.34423    | 0.34423    |   0.0 |  0.67
Other   |            | 0.02166    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412820 ave 412820 max 412820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412820
Ave neighs/atom = 103.205
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 
    1000   -14828.604   -14828.604   -15009.054   -15009.054    349.09405    349.09405    68264.517    68264.517    237.37743    237.37743 
    2000   -14848.663   -14848.663   -15020.393   -15020.393    332.22383    332.22383    68153.867    68153.867    837.08047    837.08047 
Loop time of 54.7708 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.214 hours/ns, 18.258 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    | 54.433     | 54.433     | 54.433     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05423    | 0.05423    | 0.05423    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24456    | 0.24456    | 0.24456    |   0.0 |  0.45
Other   |            | 0.03939    |            |       |  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:  415882 ave 415882 max 415882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415882
Ave neighs/atom = 103.971
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   -14848.663   -14848.663   -15020.393   -15020.393    332.22383    332.22383    68153.867    68153.867    837.08047    837.08047 
    3000   -14852.342   -14852.342    -15022.35    -15022.35    328.89211    328.89211     68208.48     68208.48   -890.67419   -890.67419 
Loop time of 54.4669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 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    | 54.095     | 54.095     | 54.095     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058588   | 0.058588   | 0.058588   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2941     | 0.2941     | 0.2941     |   0.0 |  0.54
Other   |            | 0.01913    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416602 ave 416602 max 416602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416602
Ave neighs/atom = 104.15
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   -14852.342   -14852.342    -15022.35    -15022.35    328.89211    328.89211     68208.48     68208.48   -890.67419   -890.67419 
    4000   -14845.872   -14845.872   -15021.871   -15021.871    340.48265    340.48265    68133.191    68133.191     1183.747     1183.747 
Loop time of 54.6096 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.582 ns/day, 15.169 hours/ns, 18.312 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    | 54.124     | 54.124     | 54.124     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078693   | 0.078693   | 0.078693   |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36763    | 0.36763    | 0.36763    |   0.0 |  0.67
Other   |            | 0.03957    |            |       |  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:  415254 ave 415254 max 415254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415254
Ave neighs/atom = 103.814
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   -14845.872   -14845.872   -15021.871   -15021.871    340.48265    340.48265    68133.191    68133.191     1183.747     1183.747 
    5000   -14846.183   -14846.183   -15018.746   -15018.746    333.83574    333.83574    68154.661    68154.661    1269.4317    1269.4317 
Loop time of 54.6567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.182 hours/ns, 18.296 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    | 54.275     | 54.275     | 54.275     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076675   | 0.076675   | 0.076675   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26515    | 0.26515    | 0.26515    |   0.0 |  0.49
Other   |            | 0.03956    |            |       |  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:  417134 ave 417134 max 417134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417134
Ave neighs/atom = 104.284
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 = 334.910825798366, Press = -293.426167637754
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   -14846.183   -14846.183   -15018.746   -15018.746    333.83574    333.83574    68154.661    68154.661    1269.4317    1269.4317 
    6000   -14853.864   -14853.864   -15023.129   -15023.129    327.45359    327.45359    68127.254    68127.254    1027.2144    1027.2144 
Loop time of 54.6063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.582 ns/day, 15.168 hours/ns, 18.313 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    | 54.037     | 54.037     | 54.037     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1493     | 0.1493     | 0.1493     |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38083    | 0.38083    | 0.38083    |   0.0 |  0.70
Other   |            | 0.03937    |            |       |  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:  416338 ave 416338 max 416338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416338
Ave neighs/atom = 104.085
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 = 332.94847357302, Press = 6.74205783960106
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   -14853.864   -14853.864   -15023.129   -15023.129    327.45359    327.45359    68127.254    68127.254    1027.2144    1027.2144 
    7000   -14845.234   -14845.234   -15017.916   -15017.916    334.06511    334.06511    68183.359    68183.359    529.56377    529.56377 
Loop time of 54.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.719     | 53.719     | 53.719     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11852    | 0.11852    | 0.11852    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28925    | 0.28925    | 0.28925    |   0.0 |  0.53
Other   |            | 0.07973    |            |       |  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:  417094 ave 417094 max 417094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417094
Ave neighs/atom = 104.273
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 = 333.168384610527, Press = -14.3252202432126
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   -14845.234   -14845.234   -15017.916   -15017.916    334.06511    334.06511    68183.359    68183.359    529.56377    529.56377 
    8000   -14852.064   -14852.064   -15025.144   -15025.144    334.83554    334.83554    68124.628    68124.628    641.12461    641.12461 
Loop time of 43.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.995 hours/ns, 23.157 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.833     | 42.833     | 42.833     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21307    | 0.21307    | 0.21307    |   0.0 |  0.49
Other   |            | 0.01917    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415944 ave 415944 max 415944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415944
Ave neighs/atom = 103.986
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 = 333.237288831264, Press = -10.7636939115719
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   -14852.064   -14852.064   -15025.144   -15025.144    334.83554    334.83554    68124.628    68124.628    641.12461    641.12461 
    9000   -14843.976   -14843.976   -15019.692   -15019.692    339.93526    339.93526    68180.606    68180.606    366.04279    366.04279 
Loop time of 50.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.698 ns/day, 14.135 hours/ns, 19.652 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.529     | 50.529     | 50.529     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038837   | 0.038837   | 0.038837   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27783    | 0.27783    | 0.27783    |   0.0 |  0.55
Other   |            | 0.03925    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416880 ave 416880 max 416880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416880
Ave neighs/atom = 104.22
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 = 333.166439912895, Press = -19.7503718127462
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   -14843.976   -14843.976   -15019.692   -15019.692    339.93526    339.93526    68180.606    68180.606    366.04279    366.04279 
   10000   -14849.805   -14849.805   -15023.417   -15023.417    335.86522    335.86522    68099.419    68099.419    1660.3442    1660.3442 
Loop time of 45.7125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.890 ns/day, 12.698 hours/ns, 21.876 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.316     | 45.316     | 45.316     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058811   | 0.058811   | 0.058811   |   0.0 |  0.13
Output  | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 |   0.0 |  0.00
Modify  | 0.3184     | 0.3184     | 0.3184     |   0.0 |  0.70
Other   |            | 0.01955    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416040 ave 416040 max 416040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416040
Ave neighs/atom = 104.01
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 = 333.520712599403, Press = -9.18953241306194
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   -14849.805   -14849.805   -15023.417   -15023.417    335.86522    335.86522    68099.419    68099.419    1660.3442    1660.3442 
   11000   -14845.329   -14845.329   -15018.745   -15018.745    335.48439    335.48439    68252.573    68252.573   -1212.2224   -1212.2224 
Loop time of 47.9016 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.804 ns/day, 13.306 hours/ns, 20.876 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.402     | 47.402     | 47.402     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078192   | 0.078192   | 0.078192   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4022     | 0.4022     | 0.4022     |   0.0 |  0.84
Other   |            | 0.01915    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417044 ave 417044 max 417044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417044
Ave neighs/atom = 104.261
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 = 333.28162864695, Press = -13.1252267928578
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   -14845.329   -14845.329   -15018.745   -15018.745    335.48439    335.48439    68252.573    68252.573   -1212.2224   -1212.2224 
   12000   -14847.448   -14847.448    -15019.34    -15019.34    332.53815    332.53815    68227.196    68227.196   -726.89713   -726.89713 
Loop time of 47.9856 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.329 hours/ns, 20.840 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.631     | 47.631     | 47.631     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038419   | 0.038419   | 0.038419   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29676    | 0.29676    | 0.29676    |   0.0 |  0.62
Other   |            | 0.01901    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414986 ave 414986 max 414986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414986
Ave neighs/atom = 103.746
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 = 333.136387255199, Press = -5.89522743637901
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   -14847.448   -14847.448    -15019.34    -15019.34    332.53815    332.53815    68227.196    68227.196   -726.89713   -726.89713 
   13000   -14847.118   -14847.118   -15020.019   -15020.019    334.48921    334.48921    68229.304    68229.304   -838.44871   -838.44871 
Loop time of 44.4649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.943 ns/day, 12.351 hours/ns, 22.490 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.087     | 44.087     | 44.087     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058479   | 0.058479   | 0.058479   |   0.0 |  0.13
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.27993    | 0.27993    | 0.27993    |   0.0 |  0.63
Other   |            | 0.03909    |            |       |  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:  415000 ave 415000 max 415000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415000
Ave neighs/atom = 103.75
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 = 333.155083631579, Press = -6.25993797525335
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   -14847.118   -14847.118   -15020.019   -15020.019    334.48921    334.48921    68229.304    68229.304   -838.44871   -838.44871 
   14000   -14850.744   -14850.744   -15022.153   -15022.153    331.60318    331.60318    68123.113    68123.113    1227.3513    1227.3513 
Loop time of 47.9705 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.655     | 47.655     | 47.655     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038353   | 0.038353   | 0.038353   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23836    | 0.23836    | 0.23836    |   0.0 |  0.50
Other   |            | 0.03916    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415336 ave 415336 max 415336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415336
Ave neighs/atom = 103.834
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 = 332.969489346308, Press = -3.43257594200615
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   -14850.744   -14850.744   -15022.153   -15022.153    331.60318    331.60318    68123.113    68123.113    1227.3513    1227.3513 
   15000   -14846.997   -14846.997    -15018.96    -15018.96     332.6744     332.6744     68234.14     68234.14   -795.58673   -795.58673 
Loop time of 43.0221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.008 ns/day, 11.951 hours/ns, 23.244 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.726     | 42.726     | 42.726     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038367   | 0.038367   | 0.038367   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23869    | 0.23869    | 0.23869    |   0.0 |  0.55
Other   |            | 0.01915    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417272 ave 417272 max 417272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417272
Ave neighs/atom = 104.318
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 = 332.93289539945, Press = -5.57680983426526
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   -14846.997   -14846.997    -15018.96    -15018.96     332.6744     332.6744     68234.14     68234.14   -795.58673   -795.58673 
   16000   -14843.211   -14843.211   -15018.774   -15018.774    339.63688    339.63688    68228.082    68228.082    -608.4316    -608.4316 
Loop time of 46.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.008 hours/ns, 21.354 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.462     | 46.462     | 46.462     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079193   | 0.079193   | 0.079193   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26838    | 0.26838    | 0.26838    |   0.0 |  0.57
Other   |            | 0.01941    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415212 ave 415212 max 415212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415212
Ave neighs/atom = 103.803
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 = 333.004452987565, Press = -3.87457375447805
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   -14843.211   -14843.211   -15018.774   -15018.774    339.63688    339.63688    68228.082    68228.082    -608.4316    -608.4316 
   17000   -14843.949   -14843.949   -15022.115   -15022.115    344.67285    344.67285    68234.011    68234.011   -1250.1048   -1250.1048 
Loop time of 44.9061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.924 ns/day, 12.474 hours/ns, 22.269 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.529     | 44.529     | 44.529     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058642   | 0.058642   | 0.058642   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27923    | 0.27923    | 0.27923    |   0.0 |  0.62
Other   |            | 0.03919    |            |       |  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:  415252 ave 415252 max 415252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415252
Ave neighs/atom = 103.813
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 = 333.175420918217, Press = -3.39088539773958
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   -14843.949   -14843.949   -15022.115   -15022.115    344.67285    344.67285    68234.011    68234.011   -1250.1048   -1250.1048 
   18000   -14849.868   -14849.868   -15019.529   -15019.529    328.22093    328.22093    68191.174    68191.174    168.70597    168.70597 
Loop time of 47.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.830 ns/day, 13.115 hours/ns, 21.180 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.86      | 46.86      | 46.86      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058878   | 0.058878   | 0.058878   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25747    | 0.25747    | 0.25747    |   0.0 |  0.55
Other   |            | 0.03908    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415066 ave 415066 max 415066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415066
Ave neighs/atom = 103.766
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 = 333.163037286109, Press = -1.68978808148673
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   -14849.868   -14849.868   -15019.529   -15019.529    328.22093    328.22093    68191.174    68191.174    168.70597    168.70597 
   19000   -14843.872   -14843.872   -15019.955   -15019.955    340.64383    340.64383    68170.083    68170.083     601.8703     601.8703 
Loop time of 48.1048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.796 ns/day, 13.362 hours/ns, 20.788 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.738     | 47.738     | 47.738     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039649   | 0.039649   | 0.039649   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.288      | 0.288      | 0.288      |   0.0 |  0.60
Other   |            | 0.03926    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416032 ave 416032 max 416032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416032
Ave neighs/atom = 104.008
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 = 333.240921264864, Press = -2.66523348663564
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   -14843.872   -14843.872   -15019.955   -15019.955    340.64383    340.64383    68170.083    68170.083     601.8703     601.8703 
   20000   -14844.065   -14844.065   -15017.155   -15017.155    334.85375    334.85375    68198.338    68198.338    355.52046    355.52046 
Loop time of 40.6311 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.126 ns/day, 11.286 hours/ns, 24.612 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.296     | 40.296     | 40.296     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088636   | 0.088636   | 0.088636   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22765    | 0.22765    | 0.22765    |   0.0 |  0.56
Other   |            | 0.01928    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416186 ave 416186 max 416186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416186
Ave neighs/atom = 104.046
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 = 333.24740706105, Press = -5.52927263168183
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   -14844.065   -14844.065   -15017.155   -15017.155    334.85375    334.85375    68198.338    68198.338    355.52046    355.52046 
   21000   -14845.649   -14845.649   -15019.548   -15019.548    336.41809    336.41809    68264.645    68264.645   -1623.8278   -1623.8278 
Loop time of 41.6171 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.076 ns/day, 11.560 hours/ns, 24.029 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.281     | 41.281     | 41.281     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03863    | 0.03863    | 0.03863    |   0.0 |  0.09
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.23787    | 0.23787    | 0.23787    |   0.0 |  0.57
Other   |            | 0.05931    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415938 ave 415938 max 415938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415938
Ave neighs/atom = 103.984
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 = 333.286403617544, Press = -2.77741254310962
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   -14845.649   -14845.649   -15019.548   -15019.548    336.41809    336.41809    68264.645    68264.645   -1623.8278   -1623.8278 
   22000   -14843.328   -14843.328   -15019.165   -15019.165    340.16842    340.16842    68226.764    68226.764   -596.19201   -596.19201 
Loop time of 39.6725 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.178 ns/day, 11.020 hours/ns, 25.206 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.296     | 39.296     | 39.296     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078767   | 0.078767   | 0.078767   |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.278      | 0.278      | 0.278      |   0.0 |  0.70
Other   |            | 0.01937    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414502 ave 414502 max 414502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414502
Ave neighs/atom = 103.626
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 = 333.26871403437, Press = -3.26679434851485
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   -14843.328   -14843.328   -15019.165   -15019.165    340.16842    340.16842    68226.764    68226.764   -596.19201   -596.19201 
   23000   -14851.565   -14851.565   -15022.468   -15022.468    330.62174    330.62174    68189.631    68189.631   -394.91687   -394.91687 
Loop time of 40.5691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.130 ns/day, 11.269 hours/ns, 24.649 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.262     | 40.262     | 40.262     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038815   | 0.038815   | 0.038815   |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22869    | 0.22869    | 0.22869    |   0.0 |  0.56
Other   |            | 0.03936    |            |       |  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:  415758 ave 415758 max 415758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415758
Ave neighs/atom = 103.939
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 = 333.369889603984, Press = -2.67359817651761
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   -14851.565   -14851.565   -15022.468   -15022.468    330.62174    330.62174    68189.631    68189.631   -394.91687   -394.91687 
   24000   -14845.985   -14845.985   -15018.342   -15018.342    333.43554    333.43554     68217.41     68217.41   -257.08696   -257.08696 
Loop time of 34.0951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.534 ns/day, 9.471 hours/ns, 29.330 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.838     | 33.838     | 33.838     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038728   | 0.038728   | 0.038728   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19853    | 0.19853    | 0.19853    |   0.0 |  0.58
Other   |            | 0.01959    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415668 ave 415668 max 415668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415668
Ave neighs/atom = 103.917
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 = 333.336608319571, Press = -3.58531619673284
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   -14845.985   -14845.985   -15018.342   -15018.342    333.43554    333.43554     68217.41     68217.41   -257.08696   -257.08696 
   25000   -14848.383   -14848.383   -15021.068   -15021.068    334.07064    334.07064    68106.789    68106.789    1983.2698    1983.2698 
Loop time of 43.9827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.217 hours/ns, 22.736 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.582     | 43.582     | 43.582     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039073   | 0.039073   | 0.039073   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32212    | 0.32212    | 0.32212    |   0.0 |  0.73
Other   |            | 0.03969    |            |       |  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:  415902 ave 415902 max 415902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415902
Ave neighs/atom = 103.975
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 = 333.364659446367, Press = -3.49775709649338
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   -14848.383   -14848.383   -15021.068   -15021.068    334.07064    334.07064    68106.789    68106.789    1983.2698    1983.2698 
   26000   -14846.759   -14846.759   -15019.922   -15019.922    334.99499    334.99499    68126.378    68126.378    1679.1195    1679.1195 
Loop time of 46.5841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.183     | 46.183     | 46.183     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25127    | 0.25127    | 0.25127    |   0.0 |  0.54
Other   |            | 0.02959    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417600 ave 417600 max 417600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417600
Ave neighs/atom = 104.4
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68190.283840274

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0