# 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 3.519999861717225*${_u_distance}
variable latticeconst_converted equal 3.519999861717225*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999986171723
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 = 0.000342846 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_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000
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 43614.2028598637    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2028598637/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2028598637/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2028598637/(1*1*${_u_distance})
variable      V0_metal equal 43614.2028598637/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2028598637*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2028598637 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.203    43614.203    3204.7576    3204.7576 
    1000   -17527.806   -17527.806   -17665.538   -17665.538    266.45253    266.45253    44176.336    44176.336   -2828.1077   -2828.1077 
Loop time of 17.5386 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.926 ns/day, 4.872 hours/ns, 57.017 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.205     | 17.205     | 17.205     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10881    | 0.10881    | 0.10881    |   0.0 |  0.62
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.20527    | 0.20527    | 0.20527    |   0.0 |  1.17
Other   |            | 0.01941    |            |       |  0.11

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17527.806   -17527.806   -17665.538   -17665.538    266.45253    266.45253    44176.336    44176.336   -2828.1077   -2828.1077 
    2000   -17538.848   -17538.848   -17670.724   -17670.724    255.12255    255.12255    44079.157    44079.157    372.29824    372.29824 
Loop time of 20.2257 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.272 ns/day, 5.618 hours/ns, 49.442 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.667     | 19.667     | 19.667     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090485   | 0.090485   | 0.090485   |   0.0 |  0.45
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44815    | 0.44815    | 0.44815    |   0.0 |  2.22
Other   |            | 0.01996    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533914 ave 533914 max 533914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533914
Ave neighs/atom = 133.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.848   -17538.848   -17670.724   -17670.724    255.12255    255.12255    44079.157    44079.157    372.29824    372.29824 
    3000   -17533.647   -17533.647   -17668.209   -17668.209    260.31911    260.31911    44138.793    44138.793   -1695.5831   -1695.5831 
Loop time of 20.4797 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.219 ns/day, 5.689 hours/ns, 48.829 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    | 19.976     | 19.976     | 19.976     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11917    | 0.11917    | 0.11917    |   0.0 |  0.58
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.365      | 0.365      | 0.365      |   0.0 |  1.78
Other   |            | 0.01969    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534810 ave 534810 max 534810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534810
Ave neighs/atom = 133.702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.647   -17533.647   -17668.209   -17668.209    260.31911    260.31911    44138.793    44138.793   -1695.5831   -1695.5831 
    4000   -17535.641   -17535.641   -17666.205   -17666.205    252.58486    252.58486    44097.905    44097.905    102.34008    102.34008 
Loop time of 19.7325 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.239     | 19.239     | 19.239     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07854    | 0.07854    | 0.07854    |   0.0 |  0.40
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.33554    | 0.33554    | 0.33554    |   0.0 |  1.70
Other   |            | 0.07962    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534446 ave 534446 max 534446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534446
Ave neighs/atom = 133.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.641   -17535.641   -17666.205   -17666.205    252.58486    252.58486    44097.905    44097.905    102.34008    102.34008 
    5000   -17537.605   -17537.605   -17668.173   -17668.173    252.59256    252.59256    44107.052    44107.052   -510.38857   -510.38857 
Loop time of 21.0713 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.100 ns/day, 5.853 hours/ns, 47.458 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    | 20.484     | 20.484     | 20.484     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10859    | 0.10859    | 0.10859    |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36898    | 0.36898    | 0.36898    |   0.0 |  1.75
Other   |            | 0.1097     |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534224 ave 534224 max 534224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534224
Ave neighs/atom = 133.556
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 = 252.382723160107, Press = 153.234672570369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17537.605   -17537.605   -17668.173   -17668.173    252.59256    252.59256    44107.052    44107.052   -510.38857   -510.38857 
    6000   -17532.728   -17532.728   -17664.585   -17664.585    255.08666    255.08666    44081.366    44081.366    1030.3932    1030.3932 
Loop time of 23.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.655 ns/day, 6.566 hours/ns, 42.304 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.974     | 22.974     | 22.974     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12008    | 0.12008    | 0.12008    |   0.0 |  0.51
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.46442    | 0.46442    | 0.46442    |   0.0 |  1.96
Other   |            | 0.08017    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534460 ave 534460 max 534460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534460
Ave neighs/atom = 133.615
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 = 252.654555779708, Press = 3.47186415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17532.728   -17532.728   -17664.585   -17664.585    255.08666    255.08666    44081.366    44081.366    1030.3932    1030.3932 
    7000    -17537.65    -17537.65   -17668.836   -17668.836    253.78911    253.78911    44134.468    44134.468   -1653.4472   -1653.4472 
Loop time of 24.2591 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.562 ns/day, 6.739 hours/ns, 41.222 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.638     | 23.638     | 23.638     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079046   | 0.079046   | 0.079046   |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50211    | 0.50211    | 0.50211    |   0.0 |  2.07
Other   |            | 0.03991    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534422 ave 534422 max 534422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534422
Ave neighs/atom = 133.606
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 = 252.910314970489, Press = 18.0814349093712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17537.65    -17537.65   -17668.836   -17668.836    253.78911    253.78911    44134.468    44134.468   -1653.4472   -1653.4472 
    8000   -17534.461   -17534.461   -17664.387   -17664.387    251.35036    251.35036    44049.509    44049.509    2304.5095    2304.5095 
Loop time of 24.0069 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.599 ns/day, 6.669 hours/ns, 41.655 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.486     | 23.486     | 23.486     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36122    | 0.36122    | 0.36122    |   0.0 |  1.50
Other   |            | 0.04122    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534442 ave 534442 max 534442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534442
Ave neighs/atom = 133.611
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 = 253.098479682489, Press = -11.6517368145278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17534.461   -17534.461   -17664.387   -17664.387    251.35036    251.35036    44049.509    44049.509    2304.5095    2304.5095 
    9000   -17531.853   -17531.853   -17666.692   -17666.692    260.85417    260.85417    44134.064    44134.064   -1256.8479   -1256.8479 
Loop time of 23.4214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.696 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.884     | 22.884     | 22.884     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10575    | 0.10575    | 0.10575    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41174    | 0.41174    | 0.41174    |   0.0 |  1.76
Other   |            | 0.01945    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534444 ave 534444 max 534444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534444
Ave neighs/atom = 133.611
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 = 253.250734293188, Press = 11.0899378743723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17531.853   -17531.853   -17666.692   -17666.692    260.85417    260.85417    44134.064    44134.064   -1256.8479   -1256.8479 
   10000   -17537.807   -17537.807   -17668.061   -17668.061    251.98503    251.98503    44091.894    44091.894    140.64754    140.64754 
Loop time of 23.5387 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.671 ns/day, 6.539 hours/ns, 42.483 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.973     | 22.973     | 22.973     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078936   | 0.078936   | 0.078936   |   0.0 |  0.34
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.46671    | 0.46671    | 0.46671    |   0.0 |  1.98
Other   |            | 0.01999    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534498 ave 534498 max 534498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534498
Ave neighs/atom = 133.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.543664134812, Press = -2.77445542606528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17537.807   -17537.807   -17668.061   -17668.061    251.98503    251.98503    44091.894    44091.894    140.64754    140.64754 
   11000   -17537.892   -17537.892   -17666.276   -17666.276    248.36761    248.36761    44099.712    44099.712   -36.610597   -36.610597 
Loop time of 24.6322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.508 ns/day, 6.842 hours/ns, 40.597 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.994     | 23.994     | 23.994     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099164   | 0.099164   | 0.099164   |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47872    | 0.47872    | 0.47872    |   0.0 |  1.94
Other   |            | 0.05986    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534558 ave 534558 max 534558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534558
Ave neighs/atom = 133.639
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 = 253.47326071279, Press = 4.75533784292568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17537.892   -17537.892   -17666.276   -17666.276    248.36761    248.36761    44099.712    44099.712   -36.610597   -36.610597 
   12000   -17534.884   -17534.884   -17664.665   -17664.665    251.06971    251.06971    44076.203    44076.203    1196.1372    1196.1372 
Loop time of 23.5205 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.673 ns/day, 6.533 hours/ns, 42.516 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.047     | 23.047     | 23.047     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078709   | 0.078709   | 0.078709   |   0.0 |  0.33
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37168    | 0.37168    | 0.37168    |   0.0 |  1.58
Other   |            | 0.02324    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534496 ave 534496 max 534496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534496
Ave neighs/atom = 133.624
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 = 253.221377026114, Press = -0.67377067114337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17534.884   -17534.884   -17664.665   -17664.665    251.06971    251.06971    44076.203    44076.203    1196.1372    1196.1372 
   13000   -17540.919   -17540.919   -17667.314   -17667.314    244.52014    244.52014     44139.51     44139.51     -1793.83     -1793.83 
Loop time of 23.2115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.722 ns/day, 6.448 hours/ns, 43.082 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.701     | 22.701     | 22.701     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078575   | 0.078575   | 0.078575   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41171    | 0.41171    | 0.41171    |   0.0 |  1.77
Other   |            | 0.01972    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534476 ave 534476 max 534476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534476
Ave neighs/atom = 133.619
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 = 253.073910791488, Press = 11.1368662345996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17540.919   -17540.919   -17667.314   -17667.314    244.52014    244.52014     44139.51     44139.51     -1793.83     -1793.83 
   14000   -17533.456   -17533.456   -17665.866   -17665.866     256.1563     256.1563    44080.016    44080.016    901.88443    901.88443 
Loop time of 24.5152 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.524 ns/day, 6.810 hours/ns, 40.791 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.034     | 24.034     | 24.034     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098948   | 0.098948   | 0.098948   |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36262    | 0.36262    | 0.36262    |   0.0 |  1.48
Other   |            | 0.01999    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534352 ave 534352 max 534352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534352
Ave neighs/atom = 133.588
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 = 252.968471846071, Press = -2.88849878141024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17533.456   -17533.456   -17665.866   -17665.866     256.1563     256.1563    44080.016    44080.016    901.88443    901.88443 
   15000   -17534.528   -17534.528   -17666.103   -17666.103    254.53998    254.53998    44108.696    44108.696    -261.6122    -261.6122 
Loop time of 22.5442 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.832 ns/day, 6.262 hours/ns, 44.357 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.992     | 21.992     | 21.992     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11877    | 0.11877    | 0.11877    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37415    | 0.37415    | 0.37415    |   0.0 |  1.66
Other   |            | 0.05972    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534520 ave 534520 max 534520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534520
Ave neighs/atom = 133.63
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 = 252.939418120143, Press = 4.78055360061647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17534.528   -17534.528   -17666.103   -17666.103    254.53998    254.53998    44108.696    44108.696    -261.6122    -261.6122 
   16000   -17534.927   -17534.927   -17666.347   -17666.347    254.24104    254.24104    44098.176    44098.176    93.752119    93.752119 
Loop time of 22.4853 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.843 ns/day, 6.246 hours/ns, 44.473 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.89      | 21.89      | 21.89      |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47696    | 0.47696    | 0.47696    |   0.0 |  2.12
Other   |            | 0.07969    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534510 ave 534510 max 534510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534510
Ave neighs/atom = 133.627
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 = 253.106998090265, Press = -1.04955806461289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17534.927   -17534.927   -17666.347   -17666.347    254.24104    254.24104    44098.176    44098.176    93.752119    93.752119 
   17000   -17536.312   -17536.312   -17666.102   -17666.102    251.08767    251.08767    44094.165    44094.165     286.4321     286.4321 
Loop time of 21.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.931 ns/day, 6.105 hours/ns, 45.497 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.337     | 21.337     | 21.337     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11925    | 0.11925    | 0.11925    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4827     | 0.4827     | 0.4827     |   0.0 |  2.20
Other   |            | 0.04005    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534418 ave 534418 max 534418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534418
Ave neighs/atom = 133.605
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 = 253.174994087688, Press = 4.98184446561514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.312   -17536.312   -17666.102   -17666.102    251.08767    251.08767    44094.165    44094.165     286.4321     286.4321 
   18000   -17538.774   -17538.774   -17668.036   -17668.036      250.067      250.067    44107.566    44107.566   -498.97434   -498.97434 
Loop time of 22.4484 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.849 ns/day, 6.236 hours/ns, 44.547 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.817     | 21.817     | 21.817     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078856   | 0.078856   | 0.078856   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51264    | 0.51264    | 0.51264    |   0.0 |  2.28
Other   |            | 0.03977    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534474 ave 534474 max 534474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534474
Ave neighs/atom = 133.619
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 = 253.216888521568, Press = -4.84969060339009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17538.774   -17538.774   -17668.036   -17668.036      250.067      250.067    44107.566    44107.566   -498.97434   -498.97434 
   19000   -17534.559   -17534.559   -17666.574   -17666.574    255.39111    255.39111    44089.948    44089.948    412.30391    412.30391 
Loop time of 22.1124 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.907 ns/day, 6.142 hours/ns, 45.224 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.463     | 21.463     | 21.463     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078742   | 0.078742   | 0.078742   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50131    | 0.50131    | 0.50131    |   0.0 |  2.27
Other   |            | 0.06968    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534600 ave 534600 max 534600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534600
Ave neighs/atom = 133.65
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 = 253.212907552243, Press = 4.37774062282502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17534.559   -17534.559   -17666.574   -17666.574    255.39111    255.39111    44089.948    44089.948    412.30391    412.30391 
   20000   -17536.533   -17536.533   -17668.925   -17668.925    256.12129    256.12129    44107.824    44107.824   -568.81472   -568.81472 
Loop time of 21.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.967 ns/day, 6.051 hours/ns, 45.909 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    | 21.241     | 21.241     | 21.241     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13909    | 0.13909    | 0.13909    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34188    | 0.34188    | 0.34188    |   0.0 |  1.57
Other   |            | 0.05988    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534460 ave 534460 max 534460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534460
Ave neighs/atom = 133.615
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
44100.9649497527

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0