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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.487144187092781*${_u_distance}
variable latticeconst_converted equal 3.487144187092781*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.48714418709278
Lattice spacing in x,y,z = 3.48714 3.48714 3.48714
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000338793 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42404.2821061725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42404.2821061725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42404.2821061725 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17682.371   -17682.371   -17813.228   -17813.228       253.15       253.15    42404.282    42404.282    3296.1175    3296.1175 
    1000   -17541.488   -17541.488   -17679.359   -17679.359    266.71969    266.71969    42899.704    42899.704   -1358.4976   -1358.4976 
Loop time of 117.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.720 hours/ns, 8.490 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.26     | 117.26     | 117.26     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086114   | 0.086114   | 0.086114   |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40118    | 0.40118    | 0.40118    |   0.0 |  0.34
Other   |            | 0.0414     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17541.488   -17541.488   -17679.359   -17679.359    266.71969    266.71969    42899.704    42899.704   -1358.4976   -1358.4976 
    2000   -17552.627   -17552.627    -17680.27    -17680.27    246.93556    246.93556    42874.594    42874.594   -682.62076   -682.62076 
Loop time of 117.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.51     | 116.51     | 116.51     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16355    | 0.16355    | 0.16355    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.40775    | 0.40775    | 0.40775    |   0.0 |  0.35
Other   |            | 0.02148    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703370 ave 703370 max 703370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703370
Ave neighs/atom = 175.843
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17552.627   -17552.627    -17680.27    -17680.27    246.93556    246.93556    42874.594    42874.594   -682.62076   -682.62076 
    3000   -17547.689   -17547.689   -17680.973   -17680.973    257.84642    257.84642     42854.39     42854.39    260.64484    260.64484 
Loop time of 116.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.228 hours/ns, 8.619 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    | 115.5      | 115.5      | 115.5      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11389    | 0.11389    | 0.11389    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32803    | 0.32803    | 0.32803    |   0.0 |  0.28
Other   |            | 0.08143    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703390 ave 703390 max 703390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703390
Ave neighs/atom = 175.847
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17547.689   -17547.689   -17680.973   -17680.973    257.84642    257.84642     42854.39     42854.39    260.64484    260.64484 
    4000   -17548.028   -17548.028   -17680.819   -17680.819    256.89385    256.89385    42859.421    42859.421    36.135924    36.135924 
Loop time of 112.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.157 hours/ns, 8.915 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.68     | 111.68     | 111.68     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33627    | 0.33627    | 0.33627    |   0.0 |  0.30
Other   |            | 0.02136    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703548 ave 703548 max 703548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703548
Ave neighs/atom = 175.887
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17548.028   -17548.028   -17680.819   -17680.819    256.89385    256.89385    42859.421    42859.421    36.135924    36.135924 
    5000   -17550.791   -17550.791   -17681.746   -17681.746    253.34059    253.34059    42876.585    42876.585   -839.18039   -839.18039 
Loop time of 113.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.573 hours/ns, 8.798 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.11     | 113.11     | 113.11     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21429    | 0.21429    | 0.21429    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27679    | 0.27679    | 0.27679    |   0.0 |  0.24
Other   |            | 0.06222    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703506 ave 703506 max 703506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703506
Ave neighs/atom = 175.876
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 = 253.687880976623, Press = 195.622867924882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17550.791   -17550.791   -17681.746   -17681.746    253.34059    253.34059    42876.585    42876.585   -839.18039   -839.18039 
    6000   -17546.063   -17546.063    -17677.95    -17677.95    255.14455    255.14455    42876.798    42876.798   -408.79785   -408.79785 
Loop time of 113.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.410 hours/ns, 8.844 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.54     | 112.54     | 112.54     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30154    | 0.30154    | 0.30154    |   0.0 |  0.27
Other   |            | 0.1215     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703358 ave 703358 max 703358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703358
Ave neighs/atom = 175.839
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 = 252.726587314817, Press = -9.7757593686295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17546.063   -17546.063    -17677.95    -17677.95    255.14455    255.14455    42876.798    42876.798   -408.79785   -408.79785 
    7000   -17551.598   -17551.598   -17681.294   -17681.294    250.90515    250.90515    42801.351    42801.351    2241.9703    2241.9703 
Loop time of 115.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.058 hours/ns, 8.665 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.65     | 114.65     | 114.65     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093262   | 0.093262   | 0.093262   |   0.0 |  0.08
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.60307    | 0.60307    | 0.60307    |   0.0 |  0.52
Other   |            | 0.06163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703374 ave 703374 max 703374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703374
Ave neighs/atom = 175.844
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 = 252.990073762386, Press = 13.8063422003621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17551.598   -17551.598   -17681.294   -17681.294    250.90515    250.90515    42801.351    42801.351    2241.9703    2241.9703 
    8000   -17546.949   -17546.949   -17676.516   -17676.516    250.65631    250.65631    42885.908    42885.908   -602.20413   -602.20413 
Loop time of 110.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.710 hours/ns, 9.045 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.92     | 109.92     | 109.92     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17355    | 0.17355    | 0.17355    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38519    | 0.38519    | 0.38519    |   0.0 |  0.35
Other   |            | 0.08144    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703698 ave 703698 max 703698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703698
Ave neighs/atom = 175.924
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 = 252.872836579053, Press = 26.6765176290497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17546.949   -17546.949   -17676.516   -17676.516    250.65631    250.65631    42885.908    42885.908   -602.20413   -602.20413 
    9000   -17549.569   -17549.569   -17680.179   -17680.179    252.67414    252.67414    42887.208    42887.208   -1075.0059   -1075.0059 
Loop time of 110.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.598 hours/ns, 9.078 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    | 109.67     | 109.67     | 109.67     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32171    | 0.32171    | 0.32171    |   0.0 |  0.29
Other   |            | 0.04126    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703378 ave 703378 max 703378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703378
Ave neighs/atom = 175.845
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 = 253.414434560613, Press = -3.27444816803306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17549.569   -17549.569   -17680.179   -17680.179    252.67414    252.67414    42887.208    42887.208   -1075.0059   -1075.0059 
   10000   -17546.265   -17546.265   -17677.172   -17677.172    253.24698    253.24698    42844.191    42844.191    1038.0509    1038.0509 
Loop time of 109.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.377 hours/ns, 9.144 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.86     | 108.86     | 108.86     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093534   | 0.093534   | 0.093534   |   0.0 |  0.09
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35916    | 0.35916    | 0.35916    |   0.0 |  0.33
Other   |            | 0.04116    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703418 ave 703418 max 703418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703418
Ave neighs/atom = 175.855
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 = 253.516092700088, Press = 2.6638639829998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17546.265   -17546.265   -17677.172   -17677.172    253.24698    253.24698    42844.191    42844.191    1038.0509    1038.0509 
   11000   -17552.741   -17552.741   -17683.264   -17683.264     252.5049     252.5049    42858.686    42858.686    -356.7264    -356.7264 
Loop time of 108.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.160 hours/ns, 9.210 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.08     | 108.08     | 108.08     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11333    | 0.11333    | 0.11333    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36109    | 0.36109    | 0.36109    |   0.0 |  0.33
Other   |            | 0.02124    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703516 ave 703516 max 703516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703516
Ave neighs/atom = 175.879
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 = 253.355067533785, Press = 6.09173711330494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17552.741   -17552.741   -17683.264   -17683.264     252.5049     252.5049    42858.686    42858.686    -356.7264    -356.7264 
   12000   -17547.449   -17547.449   -17679.084   -17679.084    254.65714    254.65714    42890.227    42890.227   -1073.0803   -1073.0803 
Loop time of 110.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.688 hours/ns, 9.052 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.88     | 109.88     | 109.88     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23995    | 0.23995    | 0.23995    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30082    | 0.30082    | 0.30082    |   0.0 |  0.27
Other   |            | 0.06131    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703516 ave 703516 max 703516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703516
Ave neighs/atom = 175.879
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 = 253.124778220334, Press = 0.392655218223203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17547.449   -17547.449   -17679.084   -17679.084    254.65714    254.65714    42890.227    42890.227   -1073.0803   -1073.0803 
   13000   -17549.555   -17549.555    -17680.57    -17680.57    253.45866    253.45866    42815.819    42815.819    1767.3227    1767.3227 
Loop time of 108.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.164 hours/ns, 9.209 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.14     | 108.14     | 108.14     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092785   | 0.092785   | 0.092785   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32025    | 0.32025    | 0.32025    |   0.0 |  0.29
Other   |            | 0.04103    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703392 ave 703392 max 703392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703392
Ave neighs/atom = 175.848
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 = 253.053509796507, Press = -4.77035128262314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17549.555   -17549.555    -17680.57    -17680.57    253.45866    253.45866    42815.819    42815.819    1767.3227    1767.3227 
   14000   -17548.142   -17548.142   -17680.014   -17680.014    255.11517    255.11517    42829.038    42829.038    1300.1348    1300.1348 
Loop time of 108.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.177 hours/ns, 9.205 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.13     | 108.13     | 108.13     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073247   | 0.073247   | 0.073247   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37162    | 0.37162    | 0.37162    |   0.0 |  0.34
Other   |            | 0.06109    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703676 ave 703676 max 703676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703676
Ave neighs/atom = 175.919
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 = 253.124300393158, Press = 6.18875749907287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17548.142   -17548.142   -17680.014   -17680.014    255.11517    255.11517    42829.038    42829.038    1300.1348    1300.1348 
   15000   -17547.989   -17547.989   -17679.114   -17679.114    253.66961    253.66961     42893.63     42893.63   -1216.4561   -1216.4561 
Loop time of 108.667 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.185 hours/ns, 9.202 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.21     | 108.21     | 108.21     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089689   | 0.089689   | 0.089689   |   0.0 |  0.08
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34408    | 0.34408    | 0.34408    |   0.0 |  0.32
Other   |            | 0.02115    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703512 ave 703512 max 703512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703512
Ave neighs/atom = 175.878
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 = 253.026358054909, Press = 4.13692197476296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17547.989   -17547.989   -17679.114   -17679.114    253.66961    253.66961     42893.63     42893.63   -1216.4561   -1216.4561 
   16000   -17549.419   -17549.419   -17678.322   -17678.322    249.37105    249.37105    42867.289    42867.289   -77.544123   -77.544123 
Loop time of 109.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.490 hours/ns, 9.110 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.13     | 109.13     | 109.13     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48187    | 0.48187    | 0.48187    |   0.0 |  0.44
Other   |            | 0.04113    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703372 ave 703372 max 703372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703372
Ave neighs/atom = 175.843
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 = 252.959244596824, Press = -0.479669868266002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17549.419   -17549.419   -17678.322   -17678.322    249.37105    249.37105    42867.289    42867.289   -77.544123   -77.544123 
   17000   -17550.949   -17550.949   -17681.468   -17681.468    252.49659    252.49659     42837.82     42837.82    803.60372    803.60372 
Loop time of 109.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.439 hours/ns, 9.126 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.12     | 109.12     | 109.12     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063555   | 0.063555   | 0.063555   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33722    | 0.33722    | 0.33722    |   0.0 |  0.31
Other   |            | 0.06142    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703458 ave 703458 max 703458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703458
Ave neighs/atom = 175.864
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 = 252.954616754957, Press = 0.981498237486195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17550.949   -17550.949   -17681.468   -17681.468    252.49659    252.49659     42837.82     42837.82    803.60372    803.60372 
   18000   -17542.947   -17542.947   -17675.666   -17675.666    256.75256    256.75256    42860.743    42860.743    525.62513    525.62513 
Loop time of 108.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.260 hours/ns, 9.180 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.26     | 108.26     | 108.26     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079887   | 0.079887   | 0.079887   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51281    | 0.51281    | 0.51281    |   0.0 |  0.47
Other   |            | 0.08139    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703608 ave 703608 max 703608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703608
Ave neighs/atom = 175.902
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 = 253.039084491775, Press = 4.26774052925093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17542.947   -17542.947   -17675.666   -17675.666    256.75256    256.75256    42860.743    42860.743    525.62513    525.62513 
   19000    -17549.76    -17549.76   -17679.611   -17679.611     251.2049     251.2049    42937.826    42937.826   -3008.1106   -3008.1106 
Loop time of 108.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.007 hours/ns, 9.257 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.37     | 107.37     | 107.37     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50053    | 0.50053    | 0.50053    |   0.0 |  0.46
Other   |            | 0.04106    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703400 ave 703400 max 703400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703400
Ave neighs/atom = 175.85
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 = 253.123591791996, Press = 0.605725155924122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17549.76    -17549.76   -17679.611   -17679.611     251.2049     251.2049    42937.826    42937.826   -3008.1106   -3008.1106 
   20000   -17551.695   -17551.695   -17682.289   -17682.289    252.64304    252.64304    42845.459    42845.459    336.72423    336.72423 
Loop time of 110.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.633 hours/ns, 9.068 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.71     | 109.71     | 109.71     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1337     | 0.1337     | 0.1337     |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35197    | 0.35197    | 0.35197    |   0.0 |  0.32
Other   |            | 0.08141    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703344 ave 703344 max 703344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703344
Ave neighs/atom = 175.836
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 = 253.197493216044, Press = -1.704622014059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17551.695   -17551.695   -17682.289   -17682.289    252.64304    252.64304    42845.459    42845.459    336.72423    336.72423 
   21000    -17547.87    -17547.87   -17678.536   -17678.536    252.78205    252.78205    42837.875    42837.875    1144.3741    1144.3741 
Loop time of 109.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.503 hours/ns, 9.107 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.39     | 109.39     | 109.39     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13339    | 0.13339    | 0.13339    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22037    | 0.22037    | 0.22037    |   0.0 |  0.20
Other   |            | 0.06126    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703556 ave 703556 max 703556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703556
Ave neighs/atom = 175.889
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 = 253.112644557865, Press = 2.55925246569805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17547.87    -17547.87   -17678.536   -17678.536    252.78205    252.78205    42837.875    42837.875    1144.3741    1144.3741 
   22000   -17550.027   -17550.027   -17681.387   -17681.387     254.1252     254.1252    42881.084    42881.084   -902.39245   -902.39245 
Loop time of 110.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.728 hours/ns, 9.040 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.09     | 110.09     | 110.09     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1138     | 0.1138     | 0.1138     |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37478    | 0.37478    | 0.37478    |   0.0 |  0.34
Other   |            | 0.04145    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703668 ave 703668 max 703668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703668
Ave neighs/atom = 175.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.097533999761, Press = 2.75064578645391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17550.027   -17550.027   -17681.387   -17681.387     254.1252     254.1252    42881.084    42881.084   -902.39245   -902.39245 
   23000   -17548.319   -17548.319   -17679.006   -17679.006    252.82246    252.82246    42877.048    42877.048   -526.94299   -526.94299 
Loop time of 109.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.374 hours/ns, 9.145 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.68     | 108.68     | 108.68     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093965   | 0.093965   | 0.093965   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55291    | 0.55291    | 0.55291    |   0.0 |  0.51
Other   |            | 0.0216     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703478 ave 703478 max 703478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703478
Ave neighs/atom = 175.869
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 = 253.19734411333, Press = -1.04864696882772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17548.319   -17548.319   -17679.006   -17679.006    252.82246    252.82246    42877.048    42877.048   -526.94299   -526.94299 
   24000   -17549.423   -17549.423   -17679.584   -17679.584    251.80631    251.80631    42804.572    42804.572    2290.6948    2290.6948 
Loop time of 106.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.535 hours/ns, 9.405 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.77     | 105.77     | 105.77     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35106    | 0.35106    | 0.35106    |   0.0 |  0.33
Other   |            | 0.06133    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703428 ave 703428 max 703428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703428
Ave neighs/atom = 175.857
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 = 253.177213776355, Press = 1.87368247573419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17549.423   -17549.423   -17679.584   -17679.584    251.80631    251.80631    42804.572    42804.572    2290.6948    2290.6948 
   25000   -17548.946   -17548.946   -17680.804   -17680.804    255.08884    255.08884    42895.492    42895.492   -1444.3631   -1444.3631 
Loop time of 108.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.199 hours/ns, 9.198 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.99     | 107.99     | 107.99     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52856    | 0.52856    | 0.52856    |   0.0 |  0.49
Other   |            | 0.02136    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703650 ave 703650 max 703650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703650
Ave neighs/atom = 175.912
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 = 253.212741362999, Press = 5.26771396627327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17548.946   -17548.946   -17680.804   -17680.804    255.08884    255.08884    42895.492    42895.492   -1444.3631   -1444.3631 
   26000   -17549.811   -17549.811   -17680.864   -17680.864    253.52946    253.52946    42892.795    42892.795   -1368.6974   -1368.6974 
Loop time of 110.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.750 hours/ns, 9.033 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.01     | 110.01     | 110.01     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17442    | 0.17442    | 0.17442    |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.49147    | 0.49147    | 0.49147    |   0.0 |  0.44
Other   |            | 0.02134    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  703416 ave 703416 max 703416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703416
Ave neighs/atom = 175.854
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
42862.2937955762

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0