# 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 3.52000005543232*${_u_distance}
variable latticeconst_converted equal 3.52000005543232*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000005543232
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000519037 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 EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
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 43614.2100604859    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2100604859/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2100604859/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2100604859/(1*1*${_u_distance})
variable      V0_metal equal 43614.2100604859/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2100604859*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2100604859 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15     43614.21     43614.21    3457.8684    3457.8684 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.692    43886.692    622.41219    622.41219 
Loop time of 42.9588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.933 hours/ns, 23.278 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.446     | 42.446     | 42.446     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31907    | 0.31907    | 0.31907    |   0.0 |  0.74
Other   |            | 0.04117    |            |       |  0.10

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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.692    43886.692    622.41219    622.41219 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5114   -1276.5114 
Loop time of 43.3875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.991 ns/day, 12.052 hours/ns, 23.048 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    | 42.751     | 42.751     | 42.751     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16447    | 0.16447    | 0.16447    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4501     | 0.4501     | 0.4501     |   0.0 |  1.04
Other   |            | 0.0218     |            |       |  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:  854276 ave 854276 max 854276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854276
Ave neighs/atom = 213.569
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5114   -1276.5114 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.995    43916.995    -1099.098    -1099.098 
Loop time of 41.7767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.068 ns/day, 11.605 hours/ns, 23.937 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.242     | 41.242     | 41.242     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13365    | 0.13365    | 0.13365    |   0.0 |  0.32
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.31959    | 0.31959    | 0.31959    |   0.0 |  0.76
Other   |            | 0.08138    |            |       |  0.19

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:  853210 ave 853210 max 853210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853210
Ave neighs/atom = 213.303
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.995    43916.995    -1099.098    -1099.098 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865    644.56728    644.56728 
Loop time of 40.6326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.126 ns/day, 11.287 hours/ns, 24.611 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.227     | 40.227     | 40.227     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073723   | 0.073723   | 0.073723   |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28998    | 0.28998    | 0.28998    |   0.0 |  0.71
Other   |            | 0.04167    |            |       |  0.10

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:  853574 ave 853574 max 853574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853574
Ave neighs/atom = 213.393
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865    644.56728    644.56728 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.087    43886.087   -41.230289   -41.230289 
Loop time of 41.2068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.097 ns/day, 11.446 hours/ns, 24.268 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.71      | 40.71      | 40.71      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11421    | 0.11421    | 0.11421    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3209     | 0.3209     | 0.3209     |   0.0 |  0.78
Other   |            | 0.06153    |            |       |  0.15

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:  854568 ave 854568 max 854568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854568
Ave neighs/atom = 213.642
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 = 271.580420531537, Press = 394.869503115901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.087    43886.087   -41.230289   -41.230289 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61182    275.61182    43932.611    43932.611   -1568.9642   -1568.9642 
Loop time of 38.1037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.267 ns/day, 10.584 hours/ns, 26.244 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.623     | 37.623     | 37.623     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093695   | 0.093695   | 0.093695   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36575    | 0.36575    | 0.36575    |   0.0 |  0.96
Other   |            | 0.02165    |            |       |  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:  854538 ave 854538 max 854538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854538
Ave neighs/atom = 213.635
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 = 272.786675709655, Press = 31.9550377650484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61182    275.61182    43932.611    43932.611   -1568.9642   -1568.9642 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5518   -1756.5518 
Loop time of 40.8308 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.116 ns/day, 11.342 hours/ns, 24.491 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.088     | 40.088     | 40.088     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17416    | 0.17416    | 0.17416    |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.46663    | 0.46663    | 0.46663    |   0.0 |  1.14
Other   |            | 0.1016     |            |       |  0.25

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:  852848 ave 852848 max 852848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 852848
Ave neighs/atom = 213.212
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 = 273.014964083495, Press = -13.1223853577547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5518   -1756.5518 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88397    272.88397    43868.296    43868.296    949.78407    949.78407 
Loop time of 41.2246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.096 ns/day, 11.451 hours/ns, 24.257 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    | 40.634     | 40.634     | 40.634     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084053   | 0.084053   | 0.084053   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46481    | 0.46481    | 0.46481    |   0.0 |  1.13
Other   |            | 0.04148    |            |       |  0.10

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:  853026 ave 853026 max 853026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853026
Ave neighs/atom = 213.256
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 = 272.979832301322, Press = -4.94122013925134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88397    272.88397    43868.296    43868.296    949.78407    949.78407 
    9000   -17519.153   -17519.153   -17659.419   -17659.419     271.3546     271.3546    43857.661    43857.661    1111.3252    1111.3252 
Loop time of 41.8569 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.064 ns/day, 11.627 hours/ns, 23.891 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    | 41.199     | 41.199     | 41.199     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1842     | 0.1842     | 0.1842     |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39793    | 0.39793    | 0.39793    |   0.0 |  0.95
Other   |            | 0.07579    |            |       |  0.18

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:  854914 ave 854914 max 854914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854914
Ave neighs/atom = 213.728
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 = 272.704472938411, Press = 8.15022298987164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17519.153   -17519.153   -17659.419   -17659.419     271.3546     271.3546    43857.661    43857.661    1111.3252    1111.3252 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89294    274.89294    43891.751    43891.751   -65.009917   -65.009917 
Loop time of 41.3884 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.088 ns/day, 11.497 hours/ns, 24.161 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.874     | 40.874     | 40.874     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1445     | 0.1445     | 0.1445     |   0.0 |  0.35
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.28811    | 0.28811    | 0.28811    |   0.0 |  0.70
Other   |            | 0.08161    |            |       |  0.20

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:  855112 ave 855112 max 855112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855112
Ave neighs/atom = 213.778
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 = 272.509079753728, Press = 5.69541417066023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89294    274.89294    43891.751    43891.751   -65.009917   -65.009917 
   11000   -17517.309   -17517.309   -17656.648   -17656.648    269.55977    269.55977    43888.785    43888.785   -26.658615   -26.658615 
Loop time of 41.2839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.093 ns/day, 11.468 hours/ns, 24.222 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    | 40.719     | 40.719     | 40.719     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11475    | 0.11475    | 0.11475    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38849    | 0.38849    | 0.38849    |   0.0 |  0.94
Other   |            | 0.06159    |            |       |  0.15

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:  854176 ave 854176 max 854176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854176
Ave neighs/atom = 213.544
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 = 272.470251865202, Press = 2.2981886853489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17517.309   -17517.309   -17656.648   -17656.648    269.55977    269.55977    43888.785    43888.785   -26.658615   -26.658615 
   12000   -17513.323   -17513.323   -17658.353   -17658.353    280.57075    280.57075    43885.571    43885.571    125.14673    125.14673 
Loop time of 40.3364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.205 hours/ns, 24.791 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.756     | 39.756     | 39.756     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093735   | 0.093735   | 0.093735   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46505    | 0.46505    | 0.46505    |   0.0 |  1.15
Other   |            | 0.02156    |            |       |  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:  854202 ave 854202 max 854202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854202
Ave neighs/atom = 213.55
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 = 272.297244312515, Press = 2.68702266764858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17513.323   -17513.323   -17658.353   -17658.353    280.57075    280.57075    43885.571    43885.571    125.14673    125.14673 
   13000   -17513.926   -17513.926    -17657.16    -17657.16    277.09507    277.09507    43881.957    43881.957     486.9105     486.9105 
Loop time of 40.4717 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.242 hours/ns, 24.709 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.982     | 39.982     | 39.982     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13418    | 0.13418    | 0.13418    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27378    | 0.27378    | 0.27378    |   0.0 |  0.68
Other   |            | 0.08161    |            |       |  0.20

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:  854662 ave 854662 max 854662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854662
Ave neighs/atom = 213.666
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 = 272.363453226119, Press = 4.25839655734413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17513.926   -17513.926    -17657.16    -17657.16    277.09507    277.09507    43881.957    43881.957     486.9105     486.9105 
   14000   -17513.459   -17513.459   -17658.319   -17658.319    280.24294    280.24294     43912.34     43912.34   -805.97885   -805.97885 
Loop time of 38.4007 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.667 hours/ns, 26.041 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.991     | 37.991     | 37.991     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23492    | 0.23492    | 0.23492    |   0.0 |  0.61
Other   |            | 0.02149    |            |       |  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:  854556 ave 854556 max 854556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854556
Ave neighs/atom = 213.639
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 = 272.492677163277, Press = 3.16857657421088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17513.459   -17513.459   -17658.319   -17658.319    280.24294    280.24294     43912.34     43912.34   -805.97885   -805.97885 
   15000    -17512.72    -17512.72   -17656.556   -17656.556    278.25913    278.25913    43927.644    43927.644   -1376.5134   -1376.5134 
Loop time of 36.7914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.220 hours/ns, 27.180 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.207     | 36.207     | 36.207     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073248   | 0.073248   | 0.073248   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46929    | 0.46929    | 0.46929    |   0.0 |  1.28
Other   |            | 0.0414     |            |       |  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:  853742 ave 853742 max 853742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853742
Ave neighs/atom = 213.435
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 = 272.736438374526, Press = -0.989061921364606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17512.72    -17512.72   -17656.556   -17656.556    278.25913    278.25913    43927.644    43927.644   -1376.5134   -1376.5134 
   16000   -17511.803   -17511.803   -17653.385   -17653.385    273.89979    273.89979    43872.699    43872.699    915.78116    915.78116 
Loop time of 35.1873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.774 hours/ns, 28.419 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.647     | 34.647     | 34.647     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084184   | 0.084184   | 0.084184   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43427    | 0.43427    | 0.43427    |   0.0 |  1.23
Other   |            | 0.02136    |            |       |  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:  853240 ave 853240 max 853240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853240
Ave neighs/atom = 213.31
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 = 272.832561231418, Press = -3.77687563220912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17511.803   -17511.803   -17653.385   -17653.385    273.89979    273.89979    43872.699    43872.699    915.78116    915.78116 
   17000   -17514.671   -17514.671     -17658.9     -17658.9    279.01996    279.01996    43831.085    43831.085    2317.4263    2317.4263 
Loop time of 35.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.826 hours/ns, 28.269 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.986     | 34.986     | 34.986     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073735   | 0.073735   | 0.073735   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27336    | 0.27336    | 0.27336    |   0.0 |  0.77
Other   |            | 0.04125    |            |       |  0.12

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:  854642 ave 854642 max 854642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854642
Ave neighs/atom = 213.661
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 = 272.871979207312, Press = 2.1971643759254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17514.671   -17514.671     -17658.9     -17658.9    279.01996    279.01996    43831.085    43831.085    2317.4263    2317.4263 
   18000   -17512.018   -17512.018   -17652.463   -17652.463    271.69978    271.69978    43885.739    43885.739    410.97112    410.97112 
Loop time of 34.8848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.477 ns/day, 9.690 hours/ns, 28.666 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.403     | 34.403     | 34.403     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093108   | 0.093108   | 0.093108   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34784    | 0.34784    | 0.34784    |   0.0 |  1.00
Other   |            | 0.0411     |            |       |  0.12

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:  856242 ave 856242 max 856242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 856242
Ave neighs/atom = 214.06
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 = 272.893794636773, Press = 3.10842772495018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17512.018   -17512.018   -17652.463   -17652.463    271.69978    271.69978    43885.739    43885.739    410.97112    410.97112 
   19000   -17516.066   -17516.066   -17656.006   -17656.006    270.72344    270.72344    43895.524    43895.524   -172.71128   -172.71128 
Loop time of 35.1772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.771 hours/ns, 28.428 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.819     | 34.819     | 34.819     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093421   | 0.093421   | 0.093421   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22372    | 0.22372    | 0.22372    |   0.0 |  0.64
Other   |            | 0.04132    |            |       |  0.12

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:  854254 ave 854254 max 854254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854254
Ave neighs/atom = 213.564
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 = 272.926981436045, Press = 2.0096727422569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17516.066   -17516.066   -17656.006   -17656.006    270.72344    270.72344    43895.524    43895.524   -172.71128   -172.71128 
   20000   -17516.898   -17516.898   -17656.605   -17656.605    270.27379    270.27379    43903.795    43903.795   -536.25535   -536.25535 
Loop time of 35.0523 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.465 ns/day, 9.737 hours/ns, 28.529 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.453     | 34.453     | 34.453     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15341    | 0.15341    | 0.15341    |   0.0 |  0.44
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40471    | 0.40471    | 0.40471    |   0.0 |  1.15
Other   |            | 0.04155    |            |       |  0.12

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:  854034 ave 854034 max 854034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854034
Ave neighs/atom = 213.508
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 = 272.995646212233, Press = 1.15262494529495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17516.898   -17516.898   -17656.605   -17656.605    270.27379    270.27379    43903.795    43903.795   -536.25535   -536.25535 
   21000   -17514.175   -17514.175   -17654.687   -17654.687    271.83052    271.83052    43909.253    43909.253   -585.88238   -585.88238 
Loop time of 35.0366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.732 hours/ns, 28.542 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.596     | 34.596     | 34.596     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093037   | 0.093037   | 0.093037   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30634    | 0.30634    | 0.30634    |   0.0 |  0.87
Other   |            | 0.04145    |            |       |  0.12

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:  854194 ave 854194 max 854194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854194
Ave neighs/atom = 213.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.878710076134, Press = 0.266035739636859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17514.175   -17514.175   -17654.687   -17654.687    271.83052    271.83052    43909.253    43909.253   -585.88238   -585.88238 
   22000   -17518.556   -17518.556   -17656.826   -17656.826    267.49274    267.49274    43891.803    43891.803   -54.208024   -54.208024 
Loop time of 35.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.460 ns/day, 9.757 hours/ns, 28.470 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.706     | 34.706     | 34.706     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07366    | 0.07366    | 0.07366    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32419    | 0.32419    | 0.32419    |   0.0 |  0.92
Other   |            | 0.02129    |            |       |  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:  853696 ave 853696 max 853696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853696
Ave neighs/atom = 213.424
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.836244585208, Press = -1.07135387041327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17518.556   -17518.556   -17656.826   -17656.826    267.49274    267.49274    43891.803    43891.803   -54.208024   -54.208024 
   23000   -17511.515   -17511.515   -17654.742   -17654.742    277.08284    277.08284    43852.214    43852.214    1709.2981    1709.2981 
Loop time of 35.2455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.451 ns/day, 9.790 hours/ns, 28.372 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.785     | 34.785     | 34.785     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093953   | 0.093953   | 0.093953   |   0.0 |  0.27
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34489    | 0.34489    | 0.34489    |   0.0 |  0.98
Other   |            | 0.0215     |            |       |  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:  854220 ave 854220 max 854220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854220
Ave neighs/atom = 213.555
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 = 272.849810044288, Press = -0.484220624455854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17511.515   -17511.515   -17654.742   -17654.742    277.08284    277.08284    43852.214    43852.214    1709.2981    1709.2981 
   24000   -17516.619   -17516.619   -17657.183   -17657.183    271.92965    271.92965    43843.542    43843.542    1804.1285    1804.1285 
Loop time of 35.1204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.460 ns/day, 9.756 hours/ns, 28.473 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.701     | 34.701     | 34.701     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11328    | 0.11328    | 0.11328    |   0.0 |  0.32
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26433    | 0.26433    | 0.26433    |   0.0 |  0.75
Other   |            | 0.04128    |            |       |  0.12

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:  855232 ave 855232 max 855232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855232
Ave neighs/atom = 213.808
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 = 272.949987864293, Press = 3.33715747737559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17516.619   -17516.619   -17657.183   -17657.183    271.92965    271.92965    43843.542    43843.542    1804.1285    1804.1285 
   25000   -17514.114   -17514.114   -17653.539   -17653.539    269.72789    269.72789    43905.821    43905.821   -493.58241   -493.58241 
Loop time of 35.2497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.451 ns/day, 9.792 hours/ns, 28.369 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.741     | 34.741     | 34.741     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.32
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35422    | 0.35422    | 0.35422    |   0.0 |  1.00
Other   |            | 0.04127    |            |       |  0.12

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:  855452 ave 855452 max 855452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855452
Ave neighs/atom = 213.863
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 = 272.977574334083, Press = 2.05715903468574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17514.114   -17514.114   -17653.539   -17653.539    269.72789    269.72789    43905.821    43905.821   -493.58241   -493.58241 
   26000   -17517.811   -17517.811   -17655.893   -17655.893    267.12812    267.12812    43901.926    43901.926   -514.27108   -514.27108 
Loop time of 32.075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.694 ns/day, 8.910 hours/ns, 31.177 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.645     | 31.645     | 31.645     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08363    | 0.08363    | 0.08363    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28482    | 0.28482    | 0.28482    |   0.0 |  0.89
Other   |            | 0.06157    |            |       |  0.19

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:  853656 ave 853656 max 853656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853656
Ave neighs/atom = 213.414
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 = 272.912698055059, Press = 0.456673316323799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17517.811   -17517.811   -17655.893   -17655.893    267.12812    267.12812    43901.926    43901.926   -514.27108   -514.27108 
   27000   -17516.439   -17516.439   -17655.023   -17655.023    268.09895    268.09895    43893.625    43893.625   -130.05699   -130.05699 
Loop time of 34.2362 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.524 ns/day, 9.510 hours/ns, 29.209 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.917     | 33.917     | 33.917     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073165   | 0.073165   | 0.073165   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2043     | 0.2043     | 0.2043     |   0.0 |  0.60
Other   |            | 0.04144    |            |       |  0.12

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:  853756 ave 853756 max 853756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853756
Ave neighs/atom = 213.439
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 = 272.949687718546, Press = -0.458188696131507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17516.439   -17516.439   -17655.023   -17655.023    268.09895    268.09895    43893.625    43893.625   -130.05699   -130.05699 
   28000   -17512.638   -17512.638   -17656.655   -17656.655    278.61136    278.61136      43861.5      43861.5    1195.0468    1195.0468 
Loop time of 33.8359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.399 hours/ns, 29.554 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.287     | 33.287     | 33.287     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14329    | 0.14329    | 0.14329    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32449    | 0.32449    | 0.32449    |   0.0 |  0.96
Other   |            | 0.08131    |            |       |  0.24

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:  854022 ave 854022 max 854022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854022
Ave neighs/atom = 213.506
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 = 273.020426054516, Press = -0.206702765267211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17512.638   -17512.638   -17656.655   -17656.655    278.61136    278.61136      43861.5      43861.5    1195.0468    1195.0468 
   29000   -17517.868   -17517.868   -17660.115   -17660.115    275.18752    275.18752    43837.086    43837.086    1924.9106    1924.9106 
Loop time of 31.9587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.877 hours/ns, 31.290 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.54      | 31.54      | 31.54      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24346    | 0.24346    | 0.24346    |   0.0 |  0.76
Other   |            | 0.06137    |            |       |  0.19

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:  855292 ave 855292 max 855292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855292
Ave neighs/atom = 213.823
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 = 273.060243316525, Press = 2.63384567338717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17517.868   -17517.868   -17660.115   -17660.115    275.18752    275.18752    43837.086    43837.086    1924.9106    1924.9106 
   30000   -17512.509   -17512.509    -17655.54    -17655.54    276.70375    276.70375    43909.465    43909.465   -645.58115   -645.58115 
Loop time of 34.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.533 ns/day, 9.475 hours/ns, 29.318 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.579     | 33.579     | 33.579     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13331    | 0.13331    | 0.13331    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33543    | 0.33543    | 0.33543    |   0.0 |  0.98
Other   |            | 0.06153    |            |       |  0.18

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:  855834 ave 855834 max 855834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855834
Ave neighs/atom = 213.958
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 = 273.043943170428, Press = 2.6361913264755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17512.509   -17512.509    -17655.54    -17655.54    276.70375    276.70375    43909.465    43909.465   -645.58115   -645.58115 
   31000    -17517.63    -17517.63   -17657.993   -17657.993    271.54242    271.54242    43937.963    43937.963    -1905.489    -1905.489 
Loop time of 34.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.600 hours/ns, 28.934 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.1       | 34.1       | 34.1       |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13641    | 0.13641    | 0.13641    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26322    | 0.26322    | 0.26322    |   0.0 |  0.76
Other   |            | 0.06138    |            |       |  0.18

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:  853572 ave 853572 max 853572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853572
Ave neighs/atom = 213.393
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 = 272.976738775303, Press = 0.718670655231611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17517.63    -17517.63   -17657.993   -17657.993    271.54242    271.54242    43937.963    43937.963    -1905.489    -1905.489 
   32000   -17517.303   -17517.303   -17656.103   -17656.103    268.51978    268.51978     43907.19     43907.19   -702.73341   -702.73341 
Loop time of 32.7661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.637 ns/day, 9.102 hours/ns, 30.519 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.363     | 32.363     | 32.363     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077213   | 0.077213   | 0.077213   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30479    | 0.30479    | 0.30479    |   0.0 |  0.93
Other   |            | 0.02147    |            |       |  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:  852690 ave 852690 max 852690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 852690
Ave neighs/atom = 213.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.958857521105, Press = -1.08719678842551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17517.303   -17517.303   -17656.103   -17656.103    268.51978    268.51978     43907.19     43907.19   -702.73341   -702.73341 
   33000   -17513.772   -17513.772   -17654.412   -17654.412    272.07711    272.07711     43858.38     43858.38    1373.2611    1373.2611 
Loop time of 34.1948 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.499 hours/ns, 29.244 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.746     | 33.746     | 33.746     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093419   | 0.093419   | 0.093419   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29348    | 0.29348    | 0.29348    |   0.0 |  0.86
Other   |            | 0.0614     |            |       |  0.18

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:  853966 ave 853966 max 853966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853966
Ave neighs/atom = 213.492
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 = 272.942969188403, Press = -0.223176846136771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17513.772   -17513.772   -17654.412   -17654.412    272.07711    272.07711     43858.38     43858.38    1373.2611    1373.2611 
   34000    -17517.47    -17517.47   -17657.565   -17657.565    271.02301    271.02301    43860.456    43860.456     1134.701     1134.701 
Loop time of 33.1938 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.603 ns/day, 9.221 hours/ns, 30.126 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.735     | 32.735     | 32.735     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093372   | 0.093372   | 0.093372   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30404    | 0.30404    | 0.30404    |   0.0 |  0.92
Other   |            | 0.06139    |            |       |  0.18

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:  855068 ave 855068 max 855068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855068
Ave neighs/atom = 213.767
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 = 272.996862170907, Press = 1.21368654062054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -17517.47    -17517.47   -17657.565   -17657.565    271.02301    271.02301    43860.456    43860.456     1134.701     1134.701 
   35000   -17513.285   -17513.285    -17656.59    -17656.59    277.23388    277.23388    43896.813    43896.813   -76.848391   -76.848391 
Loop time of 32.9268 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.624 ns/day, 9.146 hours/ns, 30.370 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.471     | 32.471     | 32.471     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073452   | 0.073452   | 0.073452   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30469    | 0.30469    | 0.30469    |   0.0 |  0.93
Other   |            | 0.07798    |            |       |  0.24

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:  855048 ave 855048 max 855048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 855048
Ave neighs/atom = 213.762
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 = 272.999188334389, Press = 0.94918489822239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17513.285   -17513.285    -17656.59    -17656.59    277.23388    277.23388    43896.813    43896.813   -76.848391   -76.848391 
   36000   -17516.485   -17516.485   -17655.787   -17655.787    269.49022    269.49022    43907.621    43907.621   -715.65817   -715.65817 
Loop time of 32.7011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.084 hours/ns, 30.580 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.221     | 32.221     | 32.221     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073667   | 0.073667   | 0.073667   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32463    | 0.32463    | 0.32463    |   0.0 |  0.99
Other   |            | 0.08147    |            |       |  0.25

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:  854014 ave 854014 max 854014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854014
Ave neighs/atom = 213.504
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 = 273.027898965814, Press = 0.396239476938603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17516.485   -17516.485   -17655.787   -17655.787    269.49022    269.49022    43907.621    43907.621   -715.65817   -715.65817 
   37000   -17510.629   -17510.629    -17655.04    -17655.04    279.37383    279.37383    43900.954    43900.954    -250.8892    -250.8892 
Loop time of 32.6694 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.075 hours/ns, 30.610 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.21      | 32.21      | 32.21      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13334    | 0.13334    | 0.13334    |   0.0 |  0.41
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30464    | 0.30464    | 0.30464    |   0.0 |  0.93
Other   |            | 0.02108    |            |       |  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:  853906 ave 853906 max 853906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 853906
Ave neighs/atom = 213.476
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43891.8332099757

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0