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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.032082714140415*${_u_distance}
variable latticeconst_converted equal 4.032082714140415*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208271414042
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454187 secs

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

# specify which KIM Model to use
pair_style    kim EAM_ErcolessiAdams_1994_Al__MO_324507536345_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65552.3549080547    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3549080547*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3549080547 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      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   -13309.144   -13309.144       -13440       -13440       253.15       253.15    65552.355    65552.355    2132.1713    2132.1713 
    1000   -13172.173   -13172.173    -13311.73    -13311.73    269.98247    269.98247    66372.894    66372.894   -73.500078   -73.500078 
Loop time of 29.8911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.303 hours/ns, 33.455 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.379     | 29.379     | 29.379     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10991    | 0.10991    | 0.10991    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38167    | 0.38167    | 0.38167    |   0.0 |  1.28
Other   |            | 0.02035    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13172.173   -13172.173    -13311.73    -13311.73    269.98247    269.98247    66372.894    66372.894   -73.500078   -73.500078 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12745    251.12745    66381.527    66381.527   -435.31133   -435.31133 
Loop time of 36.3089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.380 ns/day, 10.086 hours/ns, 27.541 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    | 35.583     | 35.583     | 35.583     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14054    | 0.14054    | 0.14054    |   0.0 |  0.39
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.53483    | 0.53483    | 0.53483    |   0.0 |  1.47
Other   |            | 0.05055    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428710 ave 428710 max 428710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428710
Ave neighs/atom = 107.177
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 = 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   -13179.958   -13179.958   -13309.769   -13309.769    251.12745    251.12745    66381.527    66381.527   -435.31133   -435.31133 
    3000   -13179.523   -13179.523   -13310.924   -13310.924    254.20446    254.20446    66339.001    66339.001   -50.615308   -50.615308 
Loop time of 37.1229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.327 ns/day, 10.312 hours/ns, 26.938 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.413     | 36.413     | 36.413     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080299   | 0.080299   | 0.080299   |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5887     | 0.5887     | 0.5887     |   0.0 |  1.59
Other   |            | 0.04052    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428508 ave 428508 max 428508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428508
Ave neighs/atom = 107.127
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   -13179.523   -13179.523   -13310.924   -13310.924    254.20446    254.20446    66339.001    66339.001   -50.615308   -50.615308 
    4000   -13176.077   -13176.077   -13307.596   -13307.596    254.43352    254.43352    66290.843    66290.843    815.45416    815.45416 
Loop time of 36.5108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.142 hours/ns, 27.389 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    | 36.022     | 36.022     | 36.022     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080244   | 0.080244   | 0.080244   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34794    | 0.34794    | 0.34794    |   0.0 |  0.95
Other   |            | 0.06058    |            |       |  0.17

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:  429744 ave 429744 max 429744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429744
Ave neighs/atom = 107.436
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   -13176.077   -13176.077   -13307.596   -13307.596    254.43352    254.43352    66290.843    66290.843    815.45416    815.45416 
    5000   -13181.424   -13181.424   -13310.616   -13310.616    249.92949    249.92949     66393.41     66393.41   -642.73903   -642.73903 
Loop time of 35.9548 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.987 hours/ns, 27.813 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    | 35.381     | 35.381     | 35.381     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14543    | 0.14543    | 0.14543    |   0.0 |  0.40
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.40806    | 0.40806    | 0.40806    |   0.0 |  1.13
Other   |            | 0.02044    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430634 ave 430634 max 430634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430634
Ave neighs/atom = 107.659
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 = 250.927761612434, Press = 543.695446777529
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   -13181.424   -13181.424   -13310.616   -13310.616    249.92949    249.92949     66393.41     66393.41   -642.73903   -642.73903 
    6000    -13176.31    -13176.31   -13308.892   -13308.892    256.48839    256.48839    66400.488    66400.488   -596.65342   -596.65342 
Loop time of 35.8293 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.953 hours/ns, 27.910 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.164     | 35.164     | 35.164     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17056    | 0.17056    | 0.17056    |   0.0 |  0.48
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.45415    | 0.45415    | 0.45415    |   0.0 |  1.27
Other   |            | 0.04076    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428290 ave 428290 max 428290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428290
Ave neighs/atom = 107.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028753643114, Press = 5.08103057145462
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    -13176.31    -13176.31   -13308.892   -13308.892    256.48839    256.48839    66400.488    66400.488   -596.65342   -596.65342 
    7000   -13179.964   -13179.964   -13310.518   -13310.518    252.56514    252.56514    66267.992    66267.992    895.54313    895.54313 
Loop time of 35.0883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.462 ns/day, 9.747 hours/ns, 28.500 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    | 34.514     | 34.514     | 34.514     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12048    | 0.12048    | 0.12048    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41332    | 0.41332    | 0.41332    |   0.0 |  1.18
Other   |            | 0.0405     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428162 ave 428162 max 428162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428162
Ave neighs/atom = 107.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.964823331692, Press = 13.3769498239235
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   -13179.964   -13179.964   -13310.518   -13310.518    252.56514    252.56514    66267.992    66267.992    895.54313    895.54313 
    8000   -13179.005   -13179.005    -13309.53    -13309.53    252.51068    252.51068    66347.733    66347.733    59.363914    59.363914 
Loop time of 34.3427 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.516 ns/day, 9.540 hours/ns, 29.118 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.729     | 33.729     | 33.729     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1204     | 0.1204     | 0.1204     |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45283    | 0.45283    | 0.45283    |   0.0 |  1.32
Other   |            | 0.04033    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430994 ave 430994 max 430994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430994
Ave neighs/atom = 107.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.072409423027, Press = 14.7562504807186
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   -13179.005   -13179.005    -13309.53    -13309.53    252.51068    252.51068    66347.733    66347.733    59.363914    59.363914 
    9000   -13176.718   -13176.718   -13309.096   -13309.096    256.09369    256.09369    66398.722    66398.722   -469.60863   -469.60863 
Loop time of 35.9675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.991 hours/ns, 27.803 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    | 35.312     | 35.312     | 35.312     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10082    | 0.10082    | 0.10082    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49369    | 0.49369    | 0.49369    |   0.0 |  1.37
Other   |            | 0.06066    |            |       |  0.17

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:  429374 ave 429374 max 429374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429374
Ave neighs/atom = 107.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.833616322691, Press = 7.54102776742599
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   -13176.718   -13176.718   -13309.096   -13309.096    256.09369    256.09369    66398.722    66398.722   -469.60863   -469.60863 
   10000    -13180.01    -13180.01   -13309.332   -13309.332    250.18332    250.18332    66331.445    66331.445    209.94454    209.94454 
Loop time of 35.3276 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.813 hours/ns, 28.306 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    | 34.734     | 34.734     | 34.734     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080084   | 0.080084   | 0.080084   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43279    | 0.43279    | 0.43279    |   0.0 |  1.23
Other   |            | 0.08068    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428414 ave 428414 max 428414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428414
Ave neighs/atom = 107.103
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.83787349155, Press = 4.07582023682524
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    -13180.01    -13180.01   -13309.332   -13309.332    250.18332    250.18332    66331.445    66331.445    209.94454    209.94454 
   11000    -13176.05    -13176.05   -13310.735   -13310.735    260.55678    260.55678    66335.059    66335.059    224.50221    224.50221 
Loop time of 34.2621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.522 ns/day, 9.517 hours/ns, 29.187 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.795     | 33.795     | 33.795     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050564   | 0.050564   | 0.050564   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35544    | 0.35544    | 0.35544    |   0.0 |  1.04
Other   |            | 0.06068    |            |       |  0.18

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:  429814 ave 429814 max 429814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429814
Ave neighs/atom = 107.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.94691846551, Press = 6.89881916036361
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    -13176.05    -13176.05   -13310.735   -13310.735    260.55678    260.55678    66335.059    66335.059    224.50221    224.50221 
   12000   -13180.884   -13180.884   -13309.426   -13309.426    248.67276    248.67276    66356.095    66356.095   -166.76624   -166.76624 
Loop time of 34.6259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.495 ns/day, 9.618 hours/ns, 28.880 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.131     | 34.131     | 34.131     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040918   | 0.040918   | 0.040918   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35366    | 0.35366    | 0.35366    |   0.0 |  1.02
Other   |            | 0.1006     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430140 ave 430140 max 430140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430140
Ave neighs/atom = 107.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998776962501, Press = 4.4200820703064
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   -13180.884   -13180.884   -13309.426   -13309.426    248.67276    248.67276    66356.095    66356.095   -166.76624   -166.76624 
   13000    -13179.56    -13179.56   -13310.392   -13310.392    253.10374    253.10374    66357.243    66357.243   -158.59672   -158.59672 
Loop time of 35.5144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.865 hours/ns, 28.158 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.728     | 34.728     | 34.728     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13068    | 0.13068    | 0.13068    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57528    | 0.57528    | 0.57528    |   0.0 |  1.62
Other   |            | 0.08072    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429132 ave 429132 max 429132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429132
Ave neighs/atom = 107.283
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.077089598202, Press = 0.498826481453734
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    -13179.56    -13179.56   -13310.392   -13310.392    253.10374    253.10374    66357.243    66357.243   -158.59672   -158.59672 
   14000    -13175.45    -13175.45   -13308.676   -13308.676     257.7363     257.7363    66281.362    66281.362    939.56834    939.56834 
Loop time of 32.8949 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.627 ns/day, 9.137 hours/ns, 30.400 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.359     | 32.359     | 32.359     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061468   | 0.061468   | 0.061468   |   0.0 |  0.19
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.434      | 0.434      | 0.434      |   0.0 |  1.32
Other   |            | 0.04062    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428732 ave 428732 max 428732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428732
Ave neighs/atom = 107.183
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 = 253.105400349386, Press = 3.68593103747831
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    -13175.45    -13175.45   -13308.676   -13308.676     257.7363     257.7363    66281.362    66281.362    939.56834    939.56834 
   15000   -13179.052   -13179.052   -13308.033   -13308.033    249.52205    249.52205     66367.51     66367.51   -182.25576   -182.25576 
Loop time of 31.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.756 ns/day, 8.709 hours/ns, 31.894 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.878     | 30.878     | 30.878     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06022    | 0.06022    | 0.06022    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37576    | 0.37576    | 0.37576    |   0.0 |  1.20
Other   |            | 0.04052    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430768 ave 430768 max 430768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430768
Ave neighs/atom = 107.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.05386890079, Press = 6.98090172681215
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   -13179.052   -13179.052   -13308.033   -13308.033    249.52205    249.52205     66367.51     66367.51   -182.25576   -182.25576 
   16000   -13175.305   -13175.305   -13307.259   -13307.259    255.27334    255.27334    66459.312    66459.312    -1149.085    -1149.085 
Loop time of 31.4269 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.749 ns/day, 8.730 hours/ns, 31.820 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.953     | 30.953     | 30.953     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080449   | 0.080449   | 0.080449   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37319    | 0.37319    | 0.37319    |   0.0 |  1.19
Other   |            | 0.0205     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428932 ave 428932 max 428932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428932
Ave neighs/atom = 107.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998275590587, Press = 0.809246300836764
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   -13175.305   -13175.305   -13307.259   -13307.259    255.27334    255.27334    66459.312    66459.312    -1149.085    -1149.085 
   17000   -13180.782   -13180.782   -13310.337   -13310.337    250.63313    250.63313    66320.062    66320.062    224.64103    224.64103 
Loop time of 28.9152 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.988 ns/day, 8.032 hours/ns, 34.584 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.36      | 28.36      | 28.36      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10102    | 0.10102    | 0.10102    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35297    | 0.35297    | 0.35297    |   0.0 |  1.22
Other   |            | 0.1008     |            |       |  0.35

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:  427594 ave 427594 max 427594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427594
Ave neighs/atom = 106.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.065713828615, Press = 1.36841374928012
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   -13180.782   -13180.782   -13310.337   -13310.337    250.63313    250.63313    66320.062    66320.062    224.64103    224.64103 
   18000   -13174.786   -13174.786   -13308.482   -13308.482     258.6435     258.6435    66315.274    66315.274    497.83477    497.83477 
Loop time of 28.3317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.808     | 27.808     | 27.808     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12026    | 0.12026    | 0.12026    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38288    | 0.38288    | 0.38288    |   0.0 |  1.35
Other   |            | 0.02056    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430104 ave 430104 max 430104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430104
Ave neighs/atom = 107.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.134499108483, Press = 2.2552591571444
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   -13174.786   -13174.786   -13308.482   -13308.482     258.6435     258.6435    66315.274    66315.274    497.83477    497.83477 
   19000   -13178.513   -13178.513   -13308.553   -13308.553    251.57207    251.57207    66371.693    66371.693   -157.46579   -157.46579 
Loop time of 29.5235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.201 hours/ns, 33.871 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.045     | 29.045     | 29.045     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040813   | 0.040813   | 0.040813   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39661    | 0.39661    | 0.39661    |   0.0 |  1.34
Other   |            | 0.0407     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430500 ave 430500 max 430500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430500
Ave neighs/atom = 107.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.134778065427, Press = 2.87518291096619
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   -13178.513   -13178.513   -13308.553   -13308.553    251.57207    251.57207    66371.693    66371.693   -157.46579   -157.46579 
   20000   -13177.276   -13177.276    -13306.79    -13306.79    250.55433    250.55433    66422.695    66422.695   -690.60285   -690.60285 
Loop time of 33.8825 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.412 hours/ns, 29.514 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.418     | 33.418     | 33.418     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080698   | 0.080698   | 0.080698   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36327    | 0.36327    | 0.36327    |   0.0 |  1.07
Other   |            | 0.02059    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428882 ave 428882 max 428882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428882
Ave neighs/atom = 107.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.137611434105, Press = 0.91081408651569
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   -13177.276   -13177.276    -13306.79    -13306.79    250.55433    250.55433    66422.695    66422.695   -690.60285   -690.60285 
   21000   -13177.355   -13177.355   -13307.692   -13307.692    252.14698    252.14698    66326.931    66326.931    379.76774    379.76774 
Loop time of 34.0871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.469 hours/ns, 29.337 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.51      | 33.51      | 33.51      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10128    | 0.10128    | 0.10128    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4347     | 0.4347     | 0.4347     |   0.0 |  1.28
Other   |            | 0.041      |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427592 ave 427592 max 427592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427592
Ave neighs/atom = 106.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.270457493548, Press = 1.36524990907704
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   -13177.355   -13177.355   -13307.692   -13307.692    252.14698    252.14698    66326.931    66326.931    379.76774    379.76774 
   22000   -13176.725   -13176.725   -13304.947   -13304.947    248.05367    248.05367    66359.952    66359.952    116.41215    116.41215 
Loop time of 32.3933 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.667 ns/day, 8.998 hours/ns, 30.871 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.776     | 31.776     | 31.776     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10171    | 0.10171    | 0.10171    |   0.0 |  0.31
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.45478    | 0.45478    | 0.45478    |   0.0 |  1.40
Other   |            | 0.06077    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429776 ave 429776 max 429776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429776
Ave neighs/atom = 107.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.254008058454, Press = 2.50474506259664
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   -13176.725   -13176.725   -13304.947   -13304.947    248.05367    248.05367    66359.952    66359.952    116.41215    116.41215 
   23000   -13179.466   -13179.466   -13309.735   -13309.735    252.01307    252.01307    66386.065    66386.065   -433.09832   -433.09832 
Loop time of 30.4448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.457 hours/ns, 32.846 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.878     | 29.878     | 29.878     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14122    | 0.14122    | 0.14122    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34439    | 0.34439    | 0.34439    |   0.0 |  1.13
Other   |            | 0.08075    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429056 ave 429056 max 429056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429056
Ave neighs/atom = 107.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272324458899, Press = 1.50264801263331
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   -13179.466   -13179.466   -13309.735   -13309.735    252.01307    252.01307    66386.065    66386.065   -433.09832   -433.09832 
   24000    -13176.31    -13176.31   -13307.855   -13307.855    254.48199    254.48199    66372.641    66372.641   -174.44981   -174.44981 
Loop time of 29.2873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.950 ns/day, 8.135 hours/ns, 34.145 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.763     | 28.763     | 28.763     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041196   | 0.041196   | 0.041196   |   0.0 |  0.14
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.44244    | 0.44244    | 0.44244    |   0.0 |  1.51
Other   |            | 0.04093    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428594 ave 428594 max 428594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428594
Ave neighs/atom = 107.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66351.1925091035

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0