# 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 2.8664998710155487*${_u_distance}
variable latticeconst_converted equal 2.8664998710155487*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86649987101555
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.665 28.665 28.665)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000337124 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23553.5178000982    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*1*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23553.5178000982*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23553.5178000982 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8551.0849   -8551.0849   -8632.0001   -8632.0001       313.15       313.15    23553.518    23553.518    3669.3662    3669.3662 
    1000   -8460.7622   -8460.7622   -8543.6629   -8543.6629     320.8346     320.8346    23462.097    23462.097   -557.46245   -557.46245 
Loop time of 6.04618 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.290 ns/day, 1.679 hours/ns, 165.394 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.825      | 5.825      | 5.825      |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046755   | 0.046755   | 0.046755   |   0.0 |  0.77
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.12257    | 0.12257    | 0.12257    |   0.0 |  2.03
Other   |            | 0.05182    |            |       |  0.86

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8460.7622   -8460.7622   -8543.6629   -8543.6629     320.8346     320.8346    23462.097    23462.097   -557.46245   -557.46245 
    2000   -8465.4626   -8465.4626   -8544.9522   -8544.9522    307.63291    307.63291    23414.198    23414.198    3442.2579    3442.2579 
Loop time of 7.78431 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.099 ns/day, 2.162 hours/ns, 128.464 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5636     | 7.5636     | 7.5636     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026343   | 0.026343   | 0.026343   |   0.0 |  0.34
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18263    | 0.18263    | 0.18263    |   0.0 |  2.35
Other   |            | 0.01173    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130904 ave 130904 max 130904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130904
Ave neighs/atom = 65.452
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8465.4626   -8465.4626   -8544.9522   -8544.9522    307.63291    307.63291    23414.198    23414.198    3442.2579    3442.2579 
    3000   -8463.0228   -8463.0228   -8544.1402   -8544.1402    313.93281    313.93281    23450.737    23450.737    125.82995    125.82995 
Loop time of 7.8316 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.032 ns/day, 2.175 hours/ns, 127.688 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.571      | 7.571      | 7.571      |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046859   | 0.046859   | 0.046859   |   0.0 |  0.60
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16194    | 0.16194    | 0.16194    |   0.0 |  2.07
Other   |            | 0.05176    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130884 ave 130884 max 130884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130884
Ave neighs/atom = 65.442
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8463.0228   -8463.0228   -8544.1402   -8544.1402    313.93281    313.93281    23450.737    23450.737    125.82995    125.82995 
    4000    -8464.158    -8464.158   -8544.1861   -8544.1861    309.71724    309.71724    23505.379    23505.379   -2466.2112   -2466.2112 
Loop time of 6.10346 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.156 ns/day, 1.695 hours/ns, 163.842 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9027     | 5.9027     | 5.9027     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046818   | 0.046818   | 0.046818   |   0.0 |  0.77
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.12208    | 0.12208    | 0.12208    |   0.0 |  2.00
Other   |            | 0.03184    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130998 ave 130998 max 130998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130998
Ave neighs/atom = 65.499
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8464.158    -8464.158   -8544.1861   -8544.1861    309.71724    309.71724    23505.379    23505.379   -2466.2112   -2466.2112 
    5000   -8463.7215   -8463.7215   -8545.1905   -8545.1905    315.29346    315.29346    23456.564    23456.564    934.17231    934.17231 
Loop time of 7.09534 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.177 ns/day, 1.971 hours/ns, 140.938 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.889      | 6.889      | 6.889      |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027546   | 0.027546   | 0.027546   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16651    | 0.16651    | 0.16651    |   0.0 |  2.35
Other   |            | 0.01229    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130408 ave 130408 max 130408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130408
Ave neighs/atom = 65.204
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 = 316.255881205324, Press = -887.565867941551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8463.7215   -8463.7215   -8545.1905   -8545.1905    315.29346    315.29346    23456.564    23456.564    934.17231    934.17231 
    6000   -8462.4562   -8462.4562   -8543.2921   -8543.2921      312.843      312.843     23465.11     23465.11   -443.82955   -443.82955 
Loop time of 7.31509 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.811 ns/day, 2.032 hours/ns, 136.704 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0881     | 7.0881     | 7.0881     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047258   | 0.047258   | 0.047258   |   0.0 |  0.65
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14766    | 0.14766    | 0.14766    |   0.0 |  2.02
Other   |            | 0.03201    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130660 ave 130660 max 130660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130660
Ave neighs/atom = 65.33
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 = 312.296674004883, Press = -46.6794711134257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8462.4562   -8462.4562   -8543.2921   -8543.2921      312.843      312.843     23465.11     23465.11   -443.82955   -443.82955 
    7000   -8465.5606   -8465.5606   -8546.2473   -8546.2473    312.26599    312.26599    23465.792    23465.792    218.50797    218.50797 
Loop time of 7.8664 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.983 ns/day, 2.185 hours/ns, 127.123 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7198     | 7.7198     | 7.7198     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048026   | 0.048026   | 0.048026   |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.086643   | 0.086643   | 0.086643   |   0.0 |  1.10
Other   |            | 0.01187    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130732 ave 130732 max 130732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130732
Ave neighs/atom = 65.366
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 = 312.894810454851, Press = -44.705884903673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8465.5606   -8465.5606   -8546.2473   -8546.2473    312.26599    312.26599    23465.792    23465.792    218.50797    218.50797 
    8000   -8464.0015   -8464.0015   -8545.5596   -8545.5596    315.63844    315.63844    23461.082    23461.082    279.64158    279.64158 
Loop time of 7.88 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.964 ns/day, 2.189 hours/ns, 126.904 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.571      | 7.571      | 7.571      |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1282     | 0.1282     | 0.1282     |   0.0 |  1.63
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16862    | 0.16862    | 0.16862    |   0.0 |  2.14
Other   |            | 0.01219    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130662 ave 130662 max 130662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130662
Ave neighs/atom = 65.331
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 = 312.623109804965, Press = -21.4325674369832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8464.0015   -8464.0015   -8545.5596   -8545.5596    315.63844    315.63844    23461.082    23461.082    279.64158    279.64158 
    9000   -8460.4153   -8460.4153     -8545.77     -8545.77    330.33137    330.33137    23469.865    23469.865    47.043521    47.043521 
Loop time of 6.86686 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.582 ns/day, 1.907 hours/ns, 145.627 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6507     | 6.6507     | 6.6507     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027181   | 0.027181   | 0.027181   |   0.0 |  0.40
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1769     | 0.1769     | 0.1769     |   0.0 |  2.58
Other   |            | 0.012      |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130660 ave 130660 max 130660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130660
Ave neighs/atom = 65.33
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 = 312.898012370994, Press = -19.2186491063409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8460.4153   -8460.4153     -8545.77     -8545.77    330.33137    330.33137    23469.865    23469.865    47.043521    47.043521 
   10000   -8463.5683   -8463.5683   -8545.7258   -8545.7258    317.95801    317.95801    23492.912    23492.912   -2072.6615   -2072.6615 
Loop time of 7.5823 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.395 ns/day, 2.106 hours/ns, 131.886 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3893     | 7.3893     | 7.3893     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067286   | 0.067286   | 0.067286   |   0.0 |  0.89
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10632    | 0.10632    | 0.10632    |   0.0 |  1.40
Other   |            | 0.01943    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130650 ave 130650 max 130650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130650
Ave neighs/atom = 65.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.543196772473, Press = 3.4765121837572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8463.5683   -8463.5683   -8545.7258   -8545.7258    317.95801    317.95801    23492.912    23492.912   -2072.6615   -2072.6615 
   11000   -8465.2042   -8465.2042   -8544.9192   -8544.9192    308.50515    308.50515    23422.306    23422.306    2950.4225    2950.4225 
Loop time of 7.22004 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.967 ns/day, 2.006 hours/ns, 138.503 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0123     | 7.0123     | 7.0123     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047889   | 0.047889   | 0.047889   |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12789    | 0.12789    | 0.12789    |   0.0 |  1.77
Other   |            | 0.03198    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130482 ave 130482 max 130482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130482
Ave neighs/atom = 65.241
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.768440415606, Press = 5.58452633970991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8465.2042   -8465.2042   -8544.9192   -8544.9192    308.50515    308.50515    23422.306    23422.306    2950.4225    2950.4225 
   12000   -8462.3276   -8462.3276   -8544.3785   -8544.3785    317.54547    317.54547    23449.667    23449.667    1014.3393    1014.3393 
Loop time of 7.05821 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.241 ns/day, 1.961 hours/ns, 141.679 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8533     | 6.8533     | 6.8533     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066915   | 0.066915   | 0.066915   |   0.0 |  0.95
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.12602    | 0.12602    | 0.12602    |   0.0 |  1.79
Other   |            | 0.01199    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130934 ave 130934 max 130934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130934
Ave neighs/atom = 65.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.897674911983, Press = -14.6570813945878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8462.3276   -8462.3276   -8544.3785   -8544.3785    317.54547    317.54547    23449.667    23449.667    1014.3393    1014.3393 
   13000   -8461.4648   -8461.4648    -8543.457    -8543.457    317.31839    317.31839    23474.834    23474.834   -911.62133   -911.62133 
Loop time of 7.88676 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.955 ns/day, 2.191 hours/ns, 126.795 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5535     | 7.5535     | 7.5535     |   0.0 | 95.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067006   | 0.067006   | 0.067006   |   0.0 |  0.85
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21389    | 0.21389    | 0.21389    |   0.0 |  2.71
Other   |            | 0.05232    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130830 ave 130830 max 130830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130830
Ave neighs/atom = 65.415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.790209150003, Press = -5.79958255050488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8461.4648   -8461.4648    -8543.457    -8543.457    317.31839    317.31839    23474.834    23474.834   -911.62133   -911.62133 
   14000   -8468.5722   -8468.5722   -8547.6529   -8547.6529    306.05027    306.05027    23484.686    23484.686   -1526.8995   -1526.8995 
Loop time of 5.84082 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.792 ns/day, 1.622 hours/ns, 171.209 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.655      | 5.655      | 5.655      |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027353   | 0.027353   | 0.027353   |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14649    | 0.14649    | 0.14649    |   0.0 |  2.51
Other   |            | 0.0119     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130634 ave 130634 max 130634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130634
Ave neighs/atom = 65.317
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.469818179297, Press = -5.13100718490315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8468.5722   -8468.5722   -8547.6529   -8547.6529    306.05027    306.05027    23484.686    23484.686   -1526.8995   -1526.8995 
   15000   -8462.8079   -8462.8079   -8544.7347   -8544.7347    317.06504    317.06504     23479.69     23479.69   -1256.7091   -1256.7091 
Loop time of 7.66211 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.276 ns/day, 2.128 hours/ns, 130.512 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.535      | 7.535      | 7.535      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02739    | 0.02739    | 0.02739    |   0.0 |  0.36
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.087483   | 0.087483   | 0.087483   |   0.0 |  1.14
Other   |            | 0.01215    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130414 ave 130414 max 130414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130414
Ave neighs/atom = 65.207
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 = 313.292807881557, Press = -1.88996531141721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8462.8079   -8462.8079   -8544.7347   -8544.7347    317.06504    317.06504     23479.69     23479.69   -1256.7091   -1256.7091 
   16000   -8466.5036   -8466.5036   -8544.9126   -8544.9126    303.45079    303.45079    23435.383    23435.383     1972.659     1972.659 
Loop time of 5.57958 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.485 ns/day, 1.550 hours/ns, 179.225 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4523     | 5.4523     | 5.4523     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027261   | 0.027261   | 0.027261   |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.087846   | 0.087846   | 0.087846   |   0.0 |  1.57
Other   |            | 0.01217    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130568 ave 130568 max 130568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130568
Ave neighs/atom = 65.284
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 = 313.092049983626, Press = -4.01119012466983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8466.5036   -8466.5036   -8544.9126   -8544.9126    303.45079    303.45079    23435.383    23435.383     1972.659     1972.659 
   17000   -8462.7612   -8462.7612   -8544.8491   -8544.8491    317.68847    317.68847    23452.094    23452.094    916.56211    916.56211 
Loop time of 6.94854 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.434 ns/day, 1.930 hours/ns, 143.915 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7023     | 6.7023     | 6.7023     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02756    | 0.02756    | 0.02756    |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16649    | 0.16649    | 0.16649    |   0.0 |  2.40
Other   |            | 0.05215    |            |       |  0.75

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130806 ave 130806 max 130806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130806
Ave neighs/atom = 65.403
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 = 312.96105090296, Press = -8.21915107244655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8462.7612   -8462.7612   -8544.8491   -8544.8491    317.68847    317.68847    23452.094    23452.094    916.56211    916.56211 
   18000   -8464.8872   -8464.8872   -8546.7371   -8546.7371    316.76761    316.76761    23503.265    23503.265   -2937.3118   -2937.3118 
Loop time of 7.04808 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.259 ns/day, 1.958 hours/ns, 141.883 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    | 6.8008     | 6.8008     | 6.8008     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067581   | 0.067581   | 0.067581   |   0.0 |  0.96
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.16786    | 0.16786    | 0.16786    |   0.0 |  2.38
Other   |            | 0.01176    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130730 ave 130730 max 130730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130730
Ave neighs/atom = 65.365
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 = 312.919707071443, Press = -5.45389711432674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8464.8872   -8464.8872   -8546.7371   -8546.7371    316.76761    316.76761    23503.265    23503.265   -2937.3118   -2937.3118 
   19000   -8460.1263   -8460.1263   -8542.0914   -8542.0914    317.21315    317.21315    23455.817    23455.817   -173.03081   -173.03081 
Loop time of 5.94233 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.540 ns/day, 1.651 hours/ns, 168.284 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6952     | 5.6952     | 5.6952     |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067559   | 0.067559   | 0.067559   |   0.0 |  1.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14755    | 0.14755    | 0.14755    |   0.0 |  2.48
Other   |            | 0.03202    |            |       |  0.54

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130360 ave 130360 max 130360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130360
Ave neighs/atom = 65.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.045207816757, Press = 0.977060653644483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8460.1263   -8460.1263   -8542.0914   -8542.0914    317.21315    317.21315    23455.817    23455.817   -173.03081   -173.03081 
   20000   -8466.5065   -8466.5065    -8545.304    -8545.304    304.95452    304.95452    23429.942    23429.942    2244.5564    2244.5564 
Loop time of 5.85328 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.761 ns/day, 1.626 hours/ns, 170.844 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6662     | 5.6662     | 5.6662     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047031   | 0.047031   | 0.047031   |   0.0 |  0.80
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.1275     | 0.1275     | 0.1275     |   0.0 |  2.18
Other   |            | 0.01248    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130814 ave 130814 max 130814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130814
Ave neighs/atom = 65.407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.13186519392, Press = -3.28041408185438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8466.5065   -8466.5065    -8545.304    -8545.304    304.95452    304.95452    23429.942    23429.942    2244.5564    2244.5564 
   21000   -8461.4855   -8461.4855    -8544.736    -8544.736    322.18814    322.18814    23445.068    23445.068    1216.0968    1216.0968 
Loop time of 5.42593 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.924 ns/day, 1.507 hours/ns, 184.300 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2591     | 5.2591     | 5.2591     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047405   | 0.047405   | 0.047405   |   0.0 |  0.87
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.10717    | 0.10717    | 0.10717    |   0.0 |  1.98
Other   |            | 0.01218    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130922 ave 130922 max 130922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130922
Ave neighs/atom = 65.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.1746185432, Press = -1.95163615081968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8461.4855   -8461.4855    -8544.736    -8544.736    322.18814    322.18814    23445.068    23445.068    1216.0968    1216.0968 
   22000   -8465.1809   -8465.1809   -8544.4815   -8544.4815    306.90139    306.90139    23462.687    23462.687     -272.355     -272.355 
Loop time of 6.13137 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.091 ns/day, 1.703 hours/ns, 163.096 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9234     | 5.9234     | 5.9234     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088102   | 0.088102   | 0.088102   |   0.0 |  1.44
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.08765    | 0.08765    | 0.08765    |   0.0 |  1.43
Other   |            | 0.03215    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130842 ave 130842 max 130842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130842
Ave neighs/atom = 65.421
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351728160041, Press = -2.99178037200942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8465.1809   -8465.1809   -8544.4815   -8544.4815    306.90139    306.90139    23462.687    23462.687     -272.355     -272.355 
   23000   -8463.6656   -8463.6656   -8543.5971   -8543.5971    309.34325    309.34325    23423.848    23423.848    2153.5895    2153.5895 
Loop time of 5.69671 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.167 ns/day, 1.582 hours/ns, 175.540 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5102     | 5.5102     | 5.5102     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047478   | 0.047478   | 0.047478   |   0.0 |  0.83
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12676    | 0.12676    | 0.12676    |   0.0 |  2.23
Other   |            | 0.01221    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130848 ave 130848 max 130848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130848
Ave neighs/atom = 65.424
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.31312771016, Press = -4.26082176970142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8463.6656   -8463.6656   -8543.5971   -8543.5971    309.34325    309.34325    23423.848    23423.848    2153.5895    2153.5895 
   24000   -8465.3276   -8465.3276   -8545.7386   -8545.7386     311.1989     311.1989    23462.854    23462.854   -7.9867232   -7.9867232 
Loop time of 6.05896 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.260 ns/day, 1.683 hours/ns, 165.045 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8728     | 5.8728     | 5.8728     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027042   | 0.027042   | 0.027042   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14734    | 0.14734    | 0.14734    |   0.0 |  2.43
Other   |            | 0.0118     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  131096 ave 131096 max 131096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131096
Ave neighs/atom = 65.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.309328592581, Press = -7.10315835099548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8465.3276   -8465.3276   -8545.7386   -8545.7386     311.1989     311.1989    23462.854    23462.854   -7.9867232   -7.9867232 
   25000   -8463.9307   -8463.9307   -8546.2819   -8546.2819    318.70778    318.70778    23495.887    23495.887   -1506.0119   -1506.0119 
Loop time of 5.25636 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.437 ns/day, 1.460 hours/ns, 190.246 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1112     | 5.1112     | 5.1112     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026985   | 0.026985   | 0.026985   |   0.0 |  0.51
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.10625    | 0.10625    | 0.10625    |   0.0 |  2.02
Other   |            | 0.01184    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130726 ave 130726 max 130726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130726
Ave neighs/atom = 65.363
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23463.0699869574

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0