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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.491938583552837*${_u_distance}
variable latticeconst_converted equal 3.491938583552837*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49193858355284
Lattice spacing in x,y,z = 3.49194 3.49194 3.49194
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9194 34.9194 34.9194)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205221 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42579.4247792531    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42579.4247792531*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42579.4247792531 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 = 6.85342
  ghost atom cutoff = 6.85342
  binsize = 3.42671, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85342
      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   -17601.327   -17601.327   -17773.536   -17773.536       333.15       333.15    42579.425    42579.425    4319.8486    4319.8486 
    1000   -17414.066   -17414.066   -17589.395   -17589.395    339.18615    339.18615    43280.143    43280.143   -2217.1466   -2217.1466 
Loop time of 70.7139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.643 hours/ns, 14.141 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    | 70.26      | 70.26      | 70.26      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07927    | 0.07927    | 0.07927    |   0.0 |  0.11
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31462    | 0.31462    | 0.31462    |   0.0 |  0.44
Other   |            | 0.06001    |            |       |  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:  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   -17414.066   -17414.066   -17589.395   -17589.395    339.18615    339.18615    43280.143    43280.143   -2217.1466   -2217.1466 
    2000    -17429.61    -17429.61   -17598.461   -17598.461    326.65339    326.65339    43174.205    43174.205     869.7063     869.7063 
Loop time of 74.5255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 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    | 74.001     | 74.001     | 74.001     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069235   | 0.069235   | 0.069235   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37514    | 0.37514    | 0.37514    |   0.0 |  0.50
Other   |            | 0.07996    |            |       |  0.11

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:  536728 ave 536728 max 536728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536728
Ave neighs/atom = 134.182
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    -17429.61    -17429.61   -17598.461   -17598.461    326.65339    326.65339    43174.205    43174.205     869.7063     869.7063 
    3000   -17424.518   -17424.518   -17599.881   -17599.881    339.25048    339.25048    43198.367    43198.367   -58.155221   -58.155221 
Loop time of 76.5371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.260 hours/ns, 13.066 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    | 75.876     | 75.876     | 75.876     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093545   | 0.093545   | 0.093545   |   0.0 |  0.12
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.45652    | 0.45652    | 0.45652    |   0.0 |  0.60
Other   |            | 0.1111     |            |       |  0.15

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:  536760 ave 536760 max 536760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536760
Ave neighs/atom = 134.19
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   -17424.518   -17424.518   -17599.881   -17599.881    339.25048    339.25048    43198.367    43198.367   -58.155221   -58.155221 
    4000   -17422.828   -17422.828   -17595.512   -17595.512     334.0701     334.0701    43224.279    43224.279   -739.49886   -739.49886 
Loop time of 71.9884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.997 hours/ns, 13.891 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.266     | 71.266     | 71.266     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.53662    | 0.53662    | 0.53662    |   0.0 |  0.75
Other   |            | 0.05987    |            |       |  0.08

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:  536640 ave 536640 max 536640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536640
Ave neighs/atom = 134.16
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   -17422.828   -17422.828   -17595.512   -17595.512     334.0701     334.0701    43224.279    43224.279   -739.49886   -739.49886 
    5000   -17426.096   -17426.096   -17594.763   -17594.763    326.29738    326.29738    43176.078    43176.078    1255.9197    1255.9197 
Loop time of 73.1947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.332 hours/ns, 13.662 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.629     | 72.629     | 72.629     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071946   | 0.071946   | 0.071946   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43353    | 0.43353    | 0.43353    |   0.0 |  0.59
Other   |            | 0.05987    |            |       |  0.08

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:  536684 ave 536684 max 536684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536684
Ave neighs/atom = 134.171
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 = 332.232844952512, Press = -121.375450249944
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   -17426.096   -17426.096   -17594.763   -17594.763    326.29738    326.29738    43176.078    43176.078    1255.9197    1255.9197 
    6000   -17422.368   -17422.368   -17595.281   -17595.281    334.51268    334.51268     43245.86     43245.86   -1544.9046   -1544.9046 
Loop time of 83.9237 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.312 hours/ns, 11.916 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.265     | 83.265     | 83.265     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4398     | 0.4398     | 0.4398     |   0.0 |  0.52
Other   |            | 0.05987    |            |       |  0.07

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:  536748 ave 536748 max 536748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536748
Ave neighs/atom = 134.187
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 = 332.57897059742, Press = -14.6526548307803
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   -17422.368   -17422.368   -17595.281   -17595.281    334.51268    334.51268     43245.86     43245.86   -1544.9046   -1544.9046 
    7000   -17427.907   -17427.907   -17597.622   -17597.622     328.3242     328.3242    43142.845    43142.845    2299.8409    2299.8409 
Loop time of 83.6331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.231 hours/ns, 11.957 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.914     | 82.914     | 82.914     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15902    | 0.15902    | 0.15902    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50022    | 0.50022    | 0.50022    |   0.0 |  0.60
Other   |            | 0.05985    |            |       |  0.07

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:  536688 ave 536688 max 536688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536688
Ave neighs/atom = 134.172
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 = 333.151000388017, Press = 17.700932685737
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   -17427.907   -17427.907   -17597.622   -17597.622     328.3242     328.3242    43142.845    43142.845    2299.8409    2299.8409 
    8000   -17424.539   -17424.539   -17597.756   -17597.756    335.09997    335.09997    43248.253    43248.253   -1936.8897   -1936.8897 
Loop time of 83.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.128 hours/ns, 12.011 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.621     | 82.621     | 82.621     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099418   | 0.099418   | 0.099418   |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.49996    | 0.49996    | 0.49996    |   0.0 |  0.60
Other   |            | 0.03988    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  536860 ave 536860 max 536860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536860
Ave neighs/atom = 134.215
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 = 332.693951280557, Press = -23.5943712768793
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   -17424.539   -17424.539   -17597.756   -17597.756    335.09997    335.09997    43248.253    43248.253   -1936.8897   -1936.8897 
    9000    -17425.07    -17425.07   -17598.952   -17598.952    336.38584    336.38584    43197.362    43197.362    63.419136    63.419136 
Loop time of 83.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.094 hours/ns, 12.028 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.473     | 82.473     | 82.473     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11883    | 0.11883    | 0.11883    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.488      | 0.488      | 0.488      |   0.0 |  0.59
Other   |            | 0.05993    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536682 ave 536682 max 536682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536682
Ave neighs/atom = 134.171
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 = 332.992623678153, Press = 10.6391864437628
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    -17425.07    -17425.07   -17598.952   -17598.952    336.38584    336.38584    43197.362    43197.362    63.419136    63.419136 
   10000   -17425.733   -17425.733   -17595.895   -17595.895    329.19133    329.19133    43185.931    43185.931    703.71425    703.71425 
Loop time of 83.9998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.333 hours/ns, 11.905 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.14      | 83.14      | 83.14      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25973    | 0.25973    | 0.25973    |   0.0 |  0.31
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.54041    | 0.54041    | 0.54041    |   0.0 |  0.64
Other   |            | 0.05976    |            |       |  0.07

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:  536702 ave 536702 max 536702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536702
Ave neighs/atom = 134.175
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 = 333.042210416685, Press = -4.95406845448757
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   -17425.733   -17425.733   -17595.895   -17595.895    329.19133    329.19133    43185.931    43185.931    703.71425    703.71425 
   11000   -17425.566   -17425.566   -17598.812   -17598.812    335.15733    335.15733    43219.781    43219.781   -930.19518   -930.19518 
Loop time of 82.3467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.874 hours/ns, 12.144 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.71      | 81.71      | 81.71      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15956    | 0.15956    | 0.15956    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36054    | 0.36054    | 0.36054    |   0.0 |  0.44
Other   |            | 0.1169     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536706 ave 536706 max 536706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536706
Ave neighs/atom = 134.177
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 = 333.3789333142, Press = -0.902769226778757
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   -17425.566   -17425.566   -17598.812   -17598.812    335.15733    335.15733    43219.781    43219.781   -930.19518   -930.19518 
   12000   -17430.135   -17430.135   -17600.423   -17600.423    329.43515    329.43515     43170.87     43170.87    846.41058    846.41058 
Loop time of 80.8303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.453 hours/ns, 12.372 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.238     | 80.238     | 80.238     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099551   | 0.099551   | 0.099551   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45298    | 0.45298    | 0.45298    |   0.0 |  0.56
Other   |            | 0.03982    |            |       |  0.05

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:  536692 ave 536692 max 536692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536692
Ave neighs/atom = 134.173
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 = 333.419286575587, Press = -0.912317594764961
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   -17430.135   -17430.135   -17600.423   -17600.423    329.43515    329.43515     43170.87     43170.87    846.41058    846.41058 
   13000   -17423.035   -17423.035   -17595.287   -17595.287    333.23378    333.23378    43251.481    43251.481   -1873.3785   -1873.3785 
Loop time of 81.3886 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.062 ns/day, 22.608 hours/ns, 12.287 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.77      | 80.77      | 80.77      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089358   | 0.089358   | 0.089358   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50968    | 0.50968    | 0.50968    |   0.0 |  0.63
Other   |            | 0.01984    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536708 ave 536708 max 536708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536708
Ave neighs/atom = 134.177
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 = 333.240760485047, Press = -2.44787797562057
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   -17423.035   -17423.035   -17595.287   -17595.287    333.23378    333.23378    43251.481    43251.481   -1873.3785   -1873.3785 
   14000   -17426.133   -17426.133   -17598.668   -17598.668    333.78202    333.78202    43150.586    43150.586    1899.1481    1899.1481 
Loop time of 79.2435 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.012 hours/ns, 12.619 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.723     | 78.723     | 78.723     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099348   | 0.099348   | 0.099348   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40087    | 0.40087    | 0.40087    |   0.0 |  0.51
Other   |            | 0.01986    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536626 ave 536626 max 536626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536626
Ave neighs/atom = 134.156
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 = 333.33801512826, Press = 4.52564814647189
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   -17426.133   -17426.133   -17598.668   -17598.668    333.78202    333.78202    43150.586    43150.586    1899.1481    1899.1481 
   15000   -17424.317   -17424.317    -17597.47    -17597.47    334.97573    334.97573    43224.542    43224.542   -993.92916   -993.92916 
Loop time of 77.0377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.399 hours/ns, 12.981 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    | 76.43      | 76.43      | 76.43      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13944    | 0.13944    | 0.13944    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40847    | 0.40847    | 0.40847    |   0.0 |  0.53
Other   |            | 0.05971    |            |       |  0.08

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:  536840 ave 536840 max 536840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536840
Ave neighs/atom = 134.21
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 = 333.166282793503, Press = -6.01539474386486
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   -17424.317   -17424.317    -17597.47    -17597.47    334.97573    334.97573    43224.542    43224.542   -993.92916   -993.92916 
   16000   -17426.531   -17426.531   -17598.732   -17598.732    333.13457    333.13457    43203.571    43203.571   -232.53196   -232.53196 
Loop time of 80.0271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.230 hours/ns, 12.496 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.347     | 79.347     | 79.347     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079143   | 0.079143   | 0.079143   |   0.0 |  0.10
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.48059    | 0.48059    | 0.48059    |   0.0 |  0.60
Other   |            | 0.1201     |            |       |  0.15

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:  536690 ave 536690 max 536690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536690
Ave neighs/atom = 134.173
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 = 333.095435669051, Press = 3.01905330090003
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   -17426.531   -17426.531   -17598.732   -17598.732    333.13457    333.13457    43203.571    43203.571   -232.53196   -232.53196 
   17000   -17423.887   -17423.887   -17597.116   -17597.116    335.12412    335.12412    43188.492    43188.492     544.9809     544.9809 
Loop time of 75.1539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.876 hours/ns, 13.306 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    | 74.624     | 74.624     | 74.624     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099433   | 0.099433   | 0.099433   |   0.0 |  0.13
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40991    | 0.40991    | 0.40991    |   0.0 |  0.55
Other   |            | 0.02025    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536696 ave 536696 max 536696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536696
Ave neighs/atom = 134.174
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 = 332.906715846602, Press = -1.37338949822863
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   -17423.887   -17423.887   -17597.116   -17597.116    335.12412    335.12412    43188.492    43188.492     544.9809     544.9809 
   18000   -17427.295   -17427.295   -17595.781   -17595.781    325.94696    325.94696    43217.664    43217.664   -569.35606   -569.35606 
Loop time of 75.1261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.868 hours/ns, 13.311 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    | 74.526     | 74.526     | 74.526     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079047   | 0.079047   | 0.079047   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44088    | 0.44088    | 0.44088    |   0.0 |  0.59
Other   |            | 0.07988    |            |       |  0.11

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:  536730 ave 536730 max 536730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536730
Ave neighs/atom = 134.183
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 = 332.938001075696, Press = -0.19612369870365
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   -17427.295   -17427.295   -17595.781   -17595.781    325.94696    325.94696    43217.664    43217.664   -569.35606   -569.35606 
   19000   -17421.878   -17421.878   -17597.962   -17597.962    340.64702    340.64702    43184.806    43184.806    612.56447    612.56447 
Loop time of 74.0986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.166 ns/day, 20.583 hours/ns, 13.496 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.609     | 73.609     | 73.609     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099612   | 0.099612   | 0.099612   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25978    | 0.25978    | 0.25978    |   0.0 |  0.35
Other   |            | 0.1301     |            |       |  0.18

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:  536664 ave 536664 max 536664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536664
Ave neighs/atom = 134.166
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 = 333.110268579479, Press = 0.327232601916458
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   -17421.878   -17421.878   -17597.962   -17597.962    340.64702    340.64702    43184.806    43184.806    612.56447    612.56447 
   20000   -17424.725   -17424.725   -17595.258   -17595.258    329.90779    329.90779    43216.443    43216.443   -391.06318   -391.06318 
Loop time of 75.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.087 hours/ns, 13.173 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.221     | 75.221     | 75.221     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11952    | 0.11952    | 0.11952    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55133    | 0.55133    | 0.55133    |   0.0 |  0.73
Other   |            | 0.01972    |            |       |  0.03

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:  536798 ave 536798 max 536798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536798
Ave neighs/atom = 134.2
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 = 333.128887897065, Press = -1.43365422223013
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   -17424.725   -17424.725   -17595.258   -17595.258    329.90779    329.90779    43216.443    43216.443   -391.06318   -391.06318 
   21000   -17428.179   -17428.179   -17598.713   -17598.713    329.90926    329.90926    43202.494    43202.494   -253.78874   -253.78874 
Loop time of 72.4423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.123 hours/ns, 13.804 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    | 71.846     | 71.846     | 71.846     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13953    | 0.13953    | 0.13953    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41721    | 0.41721    | 0.41721    |   0.0 |  0.58
Other   |            | 0.03968    |            |       |  0.05

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:  536698 ave 536698 max 536698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536698
Ave neighs/atom = 134.174
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 = 333.14017222778, Press = 1.41257269460857
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   -17428.179   -17428.179   -17598.713   -17598.713    329.90926    329.90926    43202.494    43202.494   -253.78874   -253.78874 
   22000   -17422.707   -17422.707   -17595.501   -17595.501    334.28101    334.28101    43167.561    43167.561     1574.292     1574.292 
Loop time of 74.4277 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.161 ns/day, 20.674 hours/ns, 13.436 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.762     | 73.762     | 73.762     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13965    | 0.13965    | 0.13965    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48585    | 0.48585    | 0.48585    |   0.0 |  0.65
Other   |            | 0.03994    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  536680 ave 536680 max 536680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536680
Ave neighs/atom = 134.17
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 = 333.083839049917, Press = -2.16327013337511
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   -17422.707   -17422.707   -17595.501   -17595.501    334.28101    334.28101    43167.561    43167.561     1574.292     1574.292 
   23000   -17427.416   -17427.416   -17597.523   -17597.523    329.08292    329.08292    43251.754    43251.754   -2156.3053   -2156.3053 
Loop time of 73.3675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.380 hours/ns, 13.630 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.794     | 72.794     | 72.794     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080147   | 0.080147   | 0.080147   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39355    | 0.39355    | 0.39355    |   0.0 |  0.54
Other   |            | 0.1        |            |       |  0.14

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:  536832 ave 536832 max 536832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536832
Ave neighs/atom = 134.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.9691734788, Press = -0.343324600259202
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   -17427.416   -17427.416   -17597.523   -17597.523    329.08292    329.08292    43251.754    43251.754   -2156.3053   -2156.3053 
   24000   -17424.558   -17424.558   -17596.906   -17596.906    333.41805    333.41805    43147.779    43147.779    2206.8808    2206.8808 
Loop time of 72.9018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.251 hours/ns, 13.717 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.162     | 72.162     | 72.162     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15022    | 0.15022    | 0.15022    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52922    | 0.52922    | 0.52922    |   0.0 |  0.73
Other   |            | 0.06012    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536698 ave 536698 max 536698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536698
Ave neighs/atom = 134.174
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 = 332.918685316666, Press = 0.719873462576068
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   -17424.558   -17424.558   -17596.906   -17596.906    333.41805    333.41805    43147.779    43147.779    2206.8808    2206.8808 
   25000   -17418.524   -17418.524     -17590.3     -17590.3    332.31181    332.31181    43236.729    43236.729   -584.69614   -584.69614 
Loop time of 68.8927 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.137 hours/ns, 14.515 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.342     | 68.342     | 68.342     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039602   | 0.039602   | 0.039602   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47119    | 0.47119    | 0.47119    |   0.0 |  0.68
Other   |            | 0.04003    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536828 ave 536828 max 536828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536828
Ave neighs/atom = 134.207
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 = 332.95871920118, Press = -2.20563390583241
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   -17418.524   -17418.524     -17590.3     -17590.3    332.31181    332.31181    43236.729    43236.729   -584.69614   -584.69614 
   26000   -17426.053   -17426.053    -17600.07    -17600.07    336.64683    336.64683     43201.92     43201.92   -346.05375   -346.05375 
Loop time of 69.9848 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.235 ns/day, 19.440 hours/ns, 14.289 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.463     | 69.463     | 69.463     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060147   | 0.060147   | 0.060147   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40148    | 0.40148    | 0.40148    |   0.0 |  0.57
Other   |            | 0.06012    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536630 ave 536630 max 536630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536630
Ave neighs/atom = 134.157
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
43202.3077204122

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0