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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8822117894887933*${_u_distance}
variable latticeconst_converted equal 2.8822117894887933*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88221178948879
Lattice spacing in x,y,z = 2.88221 2.88221 2.88221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8221 28.8221 28.8221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000277996 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23942.9506780177    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*1*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23942.9506780177*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23942.9506780177 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8125.7825   -8125.7825   -8206.6977   -8206.6977       313.15       313.15    23942.951    23942.951    3609.7156    3609.7156 
    1000    -8115.379    -8115.379   -8198.7829   -8198.7829    322.78169    322.78169     22973.16     22973.16    2306.7729    2306.7729 
Loop time of 7.16313 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.062 ns/day, 1.990 hours/ns, 139.604 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9992     | 6.9992     | 6.9992     |   0.0 | 97.71
Neigh   | 0.025792   | 0.025792   | 0.025792   |   0.0 |  0.36
Comm    | 0.047903   | 0.047903   | 0.047903   |   0.0 |  0.67
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.078787   | 0.078787   | 0.078787   |   0.0 |  1.10
Other   |            | 0.01137    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4843 ave 4843 max 4843 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:  273820 ave 273820 max 273820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273820
Ave neighs/atom = 136.91
Neighbor list builds = 3
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) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8115.379    -8115.379   -8198.7829   -8198.7829    322.78169    322.78169     22973.16     22973.16    2306.7729    2306.7729 
    2000   -8137.5578   -8137.5578   -8220.9938   -8220.9938    322.90587    322.90587     22834.61     22834.61   -587.15653   -587.15653 
Loop time of 7.59141 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.381 ns/day, 2.109 hours/ns, 131.728 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4415     | 7.4415     | 7.4415     |   0.0 | 98.03
Neigh   | 0.02832    | 0.02832    | 0.02832    |   0.0 |  0.37
Comm    | 0.029454   | 0.029454   | 0.029454   |   0.0 |  0.39
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.080544   | 0.080544   | 0.080544   |   0.0 |  1.06
Other   |            | 0.01156    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4842 ave 4842 max 4842 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:  276746 ave 276746 max 276746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276746
Ave neighs/atom = 138.373
Neighbor list builds = 3
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) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8137.5578   -8137.5578   -8220.9938   -8220.9938    322.90587    322.90587     22834.61     22834.61   -587.15653   -587.15653 
    3000   -8144.4649   -8144.4649   -8222.7509   -8222.7509    302.97493    302.97493    22796.936    22796.936    29.497231    29.497231 
Loop time of 7.32128 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.801 ns/day, 2.034 hours/ns, 136.588 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1816     | 7.1816     | 7.1816     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028678   | 0.028678   | 0.028678   |   0.0 |  0.39
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.099123   | 0.099123   | 0.099123   |   0.0 |  1.35
Other   |            | 0.01181    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4854 ave 4854 max 4854 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:  275432 ave 275432 max 275432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275432
Ave neighs/atom = 137.716
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) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8144.4649   -8144.4649   -8222.7509   -8222.7509    302.97493    302.97493    22796.936    22796.936    29.497231    29.497231 
    4000   -8143.7285   -8143.7285    -8222.846    -8222.846    306.19287    306.19287    22845.307    22845.307   -2491.3069   -2491.3069 
Loop time of 6.6076 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.076 ns/day, 1.835 hours/ns, 151.341 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4688     | 6.4688     | 6.4688     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028697   | 0.028697   | 0.028697   |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.098373   | 0.098373   | 0.098373   |   0.0 |  1.49
Other   |            | 0.01169    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4870 ave 4870 max 4870 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:  276224 ave 276224 max 276224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276224
Ave neighs/atom = 138.112
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) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8143.7285   -8143.7285    -8222.846    -8222.846    306.19287    306.19287    22845.307    22845.307   -2491.3069   -2491.3069 
    5000   -8143.9059   -8143.9059   -8224.7751   -8224.7751    312.97209    312.97209    22726.252    22726.252    3921.5862    3921.5862 
Loop time of 6.28941 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.737 ns/day, 1.747 hours/ns, 158.997 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1646     | 6.1646     | 6.1646     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029042   | 0.029042   | 0.029042   |   0.0 |  0.46
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.083653   | 0.083653   | 0.083653   |   0.0 |  1.33
Other   |            | 0.01208    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4838 ave 4838 max 4838 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:  275300 ave 275300 max 275300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275300
Ave neighs/atom = 137.65
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 = 311.383843980873, Press = 228.936338223264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8143.9059   -8143.9059   -8224.7751   -8224.7751    312.97209    312.97209    22726.252    22726.252    3921.5862    3921.5862 
    6000   -8144.4118   -8144.4118   -8224.7959   -8224.7959    311.09513    311.09513    22823.984    22823.984   -2294.3283   -2294.3283 
Loop time of 8.90949 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.698 ns/day, 2.475 hours/ns, 112.240 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6672     | 8.6672     | 8.6672     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048762   | 0.048762   | 0.048762   |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16169    | 0.16169    | 0.16169    |   0.0 |  1.81
Other   |            | 0.03178    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4853 ave 4853 max 4853 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:  276876 ave 276876 max 276876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276876
Ave neighs/atom = 138.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.978878940353, Press = -98.0464191966198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8144.4118   -8144.4118   -8224.7959   -8224.7959    311.09513    311.09513    22823.984    22823.984   -2294.3283   -2294.3283 
    7000   -8142.2751   -8142.2751   -8223.7391   -8223.7391    315.27383    315.27383    22799.011    22799.011   -771.21989   -771.21989 
Loop time of 9.69068 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.916 ns/day, 2.692 hours/ns, 103.192 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5089     | 9.5089     | 9.5089     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0486     | 0.0486     | 0.0486     |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  1.25
Other   |            | 0.01157    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4880 ave 4880 max 4880 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:  275354 ave 275354 max 275354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275354
Ave neighs/atom = 137.677
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 = 314.24795434458, Press = -4.13852434418454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8142.2751   -8142.2751   -8223.7391   -8223.7391    315.27383    315.27383    22799.011    22799.011   -771.21989   -771.21989 
    8000    -8143.505    -8143.505    -8224.709    -8224.709    314.26791    314.26791    22782.838    22782.838    621.67673    621.67673 
Loop time of 10.1491 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.513 ns/day, 2.819 hours/ns, 98.531 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9461     | 9.9461     | 9.9461     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068431   | 0.068431   | 0.068431   |   0.0 |  0.67
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  1.21
Other   |            | 0.01177    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4844 ave 4844 max 4844 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:  275892 ave 275892 max 275892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275892
Ave neighs/atom = 137.946
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 = 314.57887804069, Press = -17.3932654821287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8143.505    -8143.505    -8224.709    -8224.709    314.26791    314.26791    22782.838    22782.838    621.67673    621.67673 
    9000    -8143.736    -8143.736   -8223.7181   -8223.7181    309.53901    309.53901    22812.284    22812.284   -2600.7298   -2600.7298 
Loop time of 9.25472 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.336 ns/day, 2.571 hours/ns, 108.053 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0136     | 9.0136     | 9.0136     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1084     | 0.1084     | 0.1084     |   0.0 |  1.17
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10108    | 0.10108    | 0.10108    |   0.0 |  1.09
Other   |            | 0.03161    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4852 ave 4852 max 4852 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:  275738 ave 275738 max 275738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275738
Ave neighs/atom = 137.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.590758472918, Press = 3.46870916914677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8143.736    -8143.736   -8223.7181   -8223.7181    309.53901    309.53901    22812.284    22812.284   -2600.7298   -2600.7298 
   10000   -8142.2311   -8142.2311     -8221.98     -8221.98    308.63657    308.63657    22772.648    22772.648    1711.0715    1711.0715 
Loop time of 8.70452 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.926 ns/day, 2.418 hours/ns, 114.883 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4518     | 8.4518     | 8.4518     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048353   | 0.048353   | 0.048353   |   0.0 |  0.56
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19274    | 0.19274    | 0.19274    |   0.0 |  2.21
Other   |            | 0.01156    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4842 ave 4842 max 4842 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:  275682 ave 275682 max 275682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275682
Ave neighs/atom = 137.841
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 = 314.567973227291, Press = -3.83903965563469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8142.2311   -8142.2311     -8221.98     -8221.98    308.63657    308.63657    22772.648    22772.648    1711.0715    1711.0715 
   11000   -8136.8403   -8136.8403   -8218.4524   -8218.4524    315.84746    315.84746    22821.004    22821.004   -690.33303   -690.33303 
Loop time of 8.59754 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.049 ns/day, 2.388 hours/ns, 116.312 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3495     | 8.3495     | 8.3495     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087853   | 0.087853   | 0.087853   |   0.0 |  1.02
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1488     | 0.1488     | 0.1488     |   0.0 |  1.73
Other   |            | 0.01139    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4858 ave 4858 max 4858 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:  275670 ave 275670 max 275670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275670
Ave neighs/atom = 137.835
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 = 314.442265242962, Press = 2.25748789131551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8136.8403   -8136.8403   -8218.4524   -8218.4524    315.84746    315.84746    22821.004    22821.004   -690.33303   -690.33303 
   12000   -8144.3543   -8144.3543    -8223.475    -8223.475    306.20527    306.20527    22739.562    22739.562    3099.9712    3099.9712 
Loop time of 8.39733 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.289 ns/day, 2.333 hours/ns, 119.085 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1846     | 8.1846     | 8.1846     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02775    | 0.02775    | 0.02775    |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15362    | 0.15362    | 0.15362    |   0.0 |  1.83
Other   |            | 0.03139    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4836 ave 4836 max 4836 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:  275604 ave 275604 max 275604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275604
Ave neighs/atom = 137.802
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 = 314.453459588818, Press = -0.432268796689266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8144.3543   -8144.3543    -8223.475    -8223.475    306.20527    306.20527    22739.562    22739.562    3099.9712    3099.9712 
   13000   -8140.4173   -8140.4173   -8223.1752   -8223.1752    320.28145    320.28145    22776.857    22776.857    666.78821    666.78821 
Loop time of 9.6892 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.917 ns/day, 2.691 hours/ns, 103.208 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5058     | 9.5058     | 9.5058     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048387   | 0.048387   | 0.048387   |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12342    | 0.12342    | 0.12342    |   0.0 |  1.27
Other   |            | 0.01161    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4864 ave 4864 max 4864 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:  276172 ave 276172 max 276172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276172
Ave neighs/atom = 138.086
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 = 314.525154627983, Press = 0.629099576094695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8140.4173   -8140.4173   -8223.1752   -8223.1752    320.28145    320.28145    22776.857    22776.857    666.78821    666.78821 
   14000   -8141.4576   -8141.4576   -8221.8425   -8221.8425    311.09809    311.09809    22784.296    22784.296    421.94623    421.94623 
Loop time of 10.189 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.480 ns/day, 2.830 hours/ns, 98.145 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.765      | 9.765      | 9.765      |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14886    | 0.14886    | 0.14886    |   0.0 |  1.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20309    | 0.20309    | 0.20309    |   0.0 |  1.99
Other   |            | 0.072      |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4844 ave 4844 max 4844 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:  276224 ave 276224 max 276224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276224
Ave neighs/atom = 138.112
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 = 314.780695508642, Press = -8.85225508407073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8141.4576   -8141.4576   -8221.8425   -8221.8425    311.09809    311.09809    22784.296    22784.296    421.94623    421.94623 
   15000   -8142.5828   -8142.5828   -8225.0924   -8225.0924    319.32068    319.32068    22799.104    22799.104   -639.01155   -639.01155 
Loop time of 10.4159 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.295 ns/day, 2.893 hours/ns, 96.007 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    | 10.132     | 10.132     | 10.132     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048614   | 0.048614   | 0.048614   |   0.0 |  0.47
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.22349    | 0.22349    | 0.22349    |   0.0 |  2.15
Other   |            | 0.01162    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4873 ave 4873 max 4873 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:  276150 ave 276150 max 276150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276150
Ave neighs/atom = 138.075
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 = 314.53388722447, Press = -4.9957188412177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8142.5828   -8142.5828   -8225.0924   -8225.0924    319.32068    319.32068    22799.104    22799.104   -639.01155   -639.01155 
   16000   -8139.4685   -8139.4685   -8223.4628   -8223.4628    325.06667    325.06667    22782.505    22782.505    685.19599    685.19599 
Loop time of 8.64608 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.993 ns/day, 2.402 hours/ns, 115.659 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5045     | 8.5045     | 8.5045     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028182   | 0.028182   | 0.028182   |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10181    | 0.10181    | 0.10181    |   0.0 |  1.18
Other   |            | 0.0116     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 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:  275904 ave 275904 max 275904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275904
Ave neighs/atom = 137.952
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 = 314.66427505696, Press = -1.37603909453491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8139.4685   -8139.4685   -8223.4628   -8223.4628    325.06667    325.06667    22782.505    22782.505    685.19599    685.19599 
   17000   -8143.5517   -8143.5517   -8223.7466   -8223.7466    310.36253    310.36253    22796.592    22796.592   -781.01545   -781.01545 
Loop time of 10.5988 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.152 ns/day, 2.944 hours/ns, 94.350 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    | 10.358     | 10.358     | 10.358     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048083   | 0.048083   | 0.048083   |   0.0 |  0.45
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14133    | 0.14133    | 0.14133    |   0.0 |  1.33
Other   |            | 0.05164    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4858 ave 4858 max 4858 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:  275820 ave 275820 max 275820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275820
Ave neighs/atom = 137.91
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 = 314.37176265472, Press = -2.07867972597117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8143.5517   -8143.5517   -8223.7466   -8223.7466    310.36253    310.36253    22796.592    22796.592   -781.01545   -781.01545 
   18000   -8145.2718   -8145.2718   -8223.8604   -8223.8604    304.14619    304.14619    22786.181    22786.181   -553.49417   -553.49417 
Loop time of 9.47056 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.123 ns/day, 2.631 hours/ns, 105.590 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3099     | 9.3099     | 9.3099     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028041   | 0.028041   | 0.028041   |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  1.28
Other   |            | 0.01131    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4849 ave 4849 max 4849 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:  275870 ave 275870 max 275870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275870
Ave neighs/atom = 137.935
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 = 314.287158209715, Press = 3.10668337169742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8145.2718   -8145.2718   -8223.8604   -8223.8604    304.14619    304.14619    22786.181    22786.181   -553.49417   -553.49417 
   19000   -8140.1459   -8140.1459   -8220.8298   -8220.8298    312.25495    312.25495    22825.694    22825.694   -1465.9053   -1465.9053 
Loop time of 9.72439 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.885 ns/day, 2.701 hours/ns, 102.834 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    | 9.5226     | 9.5226     | 9.5226     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027936   | 0.027936   | 0.027936   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1622     | 0.1622     | 0.1622     |   0.0 |  1.67
Other   |            | 0.01157    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4865 ave 4865 max 4865 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:  275854 ave 275854 max 275854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275854
Ave neighs/atom = 137.927
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 = 314.188204279046, Press = -1.87296965918377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8140.1459   -8140.1459   -8220.8298   -8220.8298    312.25495    312.25495    22825.694    22825.694   -1465.9053   -1465.9053 
   20000   -8141.5979   -8141.5979   -8224.0866   -8224.0866    319.23979    319.23979    22762.179    22762.179    1559.1666    1559.1666 
Loop time of 8.96424 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.638 ns/day, 2.490 hours/ns, 111.554 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7862     | 8.7862     | 8.7862     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047479   | 0.047479   | 0.047479   |   0.0 |  0.53
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.099252   | 0.099252   | 0.099252   |   0.0 |  1.11
Other   |            | 0.03128    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4837 ave 4837 max 4837 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:  275382 ave 275382 max 275382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275382
Ave neighs/atom = 137.691
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 = 314.122493084225, Press = 1.9931653896665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8141.5979   -8141.5979   -8224.0866   -8224.0866    319.23979    319.23979    22762.179    22762.179    1559.1666    1559.1666 
   21000   -8143.1706   -8143.1706   -8224.4607   -8224.4607    314.60098    314.60098    22802.987    22802.987   -1058.8699   -1058.8699 
Loop time of 8.65893 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.978 ns/day, 2.405 hours/ns, 115.488 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4582     | 8.4582     | 8.4582     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048052   | 0.048052   | 0.048052   |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14112    | 0.14112    | 0.14112    |   0.0 |  1.63
Other   |            | 0.01154    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4848 ave 4848 max 4848 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:  276132 ave 276132 max 276132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276132
Ave neighs/atom = 138.066
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 = 314.147916507903, Press = -0.203751969430476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8143.1706   -8143.1706   -8224.4607   -8224.4607    314.60098    314.60098    22802.987    22802.987   -1058.8699   -1058.8699 
   22000   -8143.1152   -8143.1152   -8224.4799   -8224.4799    314.88982    314.88982    22756.322    22756.322    2372.0046    2372.0046 
Loop time of 9.48277 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.111 ns/day, 2.634 hours/ns, 105.454 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2644     | 9.2644     | 9.2644     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068035   | 0.068035   | 0.068035   |   0.0 |  0.72
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.11866    | 0.11866    | 0.11866    |   0.0 |  1.25
Other   |            | 0.03164    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4842 ave 4842 max 4842 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:  275604 ave 275604 max 275604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275604
Ave neighs/atom = 137.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.970486875426, Press = -1.5482483168155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8143.1152   -8143.1152   -8224.4799   -8224.4799    314.88982    314.88982    22756.322    22756.322    2372.0046    2372.0046 
   23000   -8145.4366   -8145.4366   -8225.1377   -8225.1377    308.45136    308.45136    22819.852    22819.852   -2400.9304   -2400.9304 
Loop time of 9.52577 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.070 ns/day, 2.646 hours/ns, 104.978 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3049     | 9.3049     | 9.3049     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087969   | 0.087969   | 0.087969   |   0.0 |  0.92
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10131    | 0.10131    | 0.10131    |   0.0 |  1.06
Other   |            | 0.03155    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 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:  276056 ave 276056 max 276056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276056
Ave neighs/atom = 138.028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.890998977851, Press = 0.65372471494525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8145.4366   -8145.4366   -8225.1377   -8225.1377    308.45136    308.45136    22819.852    22819.852   -2400.9304   -2400.9304 
   24000   -8142.3746   -8142.3746   -8222.1206   -8222.1206    308.62502    308.62502    22755.938    22755.938    2650.0928    2650.0928 
Loop time of 8.0479 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.736 ns/day, 2.236 hours/ns, 124.256 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.866      | 7.866      | 7.866      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048514   | 0.048514   | 0.048514   |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.081445   | 0.081445   | 0.081445   |   0.0 |  1.01
Other   |            | 0.0519     |            |       |  0.64

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4843 ave 4843 max 4843 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:  275500 ave 275500 max 275500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275500
Ave neighs/atom = 137.75
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.686424725747, Press = -1.52457599076426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8142.3746   -8142.3746   -8222.1206   -8222.1206    308.62502    308.62502    22755.938    22755.938    2650.0928    2650.0928 
   25000   -8145.7604   -8145.7604   -8226.4066   -8226.4066    312.10906    312.10906    22776.722    22776.722   -371.32915   -371.32915 
Loop time of 8.6395 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.001 ns/day, 2.400 hours/ns, 115.747 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4592     | 8.4592     | 8.4592     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047727   | 0.047727   | 0.047727   |   0.0 |  0.55
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.08094    | 0.08094    | 0.08094    |   0.0 |  0.94
Other   |            | 0.05161    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4846 ave 4846 max 4846 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:  276392 ave 276392 max 276392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276392
Ave neighs/atom = 138.196
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.592772418156, Press = -2.40836592687749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8145.7604   -8145.7604   -8226.4066   -8226.4066    312.10906    312.10906    22776.722    22776.722   -371.32915   -371.32915 
   26000   -8140.2423   -8140.2423   -8223.6279   -8223.6279    322.71065    322.71065    22721.582    22721.582     4199.366     4199.366 
Loop time of 8.49921 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.166 ns/day, 2.361 hours/ns, 117.658 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2394     | 8.2394     | 8.2394     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067715   | 0.067715   | 0.067715   |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18049    | 0.18049    | 0.18049    |   0.0 |  2.12
Other   |            | 0.01155    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4843 ave 4843 max 4843 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:  275882 ave 275882 max 275882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275882
Ave neighs/atom = 137.941
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.470221470077, Press = 0.20183905274208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8140.2423   -8140.2423   -8223.6279   -8223.6279    322.71065    322.71065    22721.582    22721.582     4199.366     4199.366 
   27000   -8146.0929   -8146.0929   -8224.1429   -8224.1429    302.06145    302.06145    22834.837    22834.837   -3500.7896   -3500.7896 
Loop time of 7.6645 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.273 ns/day, 2.129 hours/ns, 130.472 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3843     | 7.3843     | 7.3843     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10849    | 0.10849    | 0.10849    |   0.0 |  1.42
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.14017    | 0.14017    | 0.14017    |   0.0 |  1.83
Other   |            | 0.03153    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4874 ave 4874 max 4874 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:  276724 ave 276724 max 276724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276724
Ave neighs/atom = 138.362
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.384760649346, Press = -4.61289871667919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8146.0929   -8146.0929   -8224.1429   -8224.1429    302.06145    302.06145    22834.837    22834.837   -3500.7896   -3500.7896 
   28000   -8143.0057   -8143.0057    -8222.825    -8222.825    308.90902    308.90902    22792.607    22792.607     350.5498     350.5498 
Loop time of 10.6288 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.129 ns/day, 2.952 hours/ns, 94.084 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.376     | 10.376     | 10.376     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068693   | 0.068693   | 0.068693   |   0.0 |  0.65
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15227    | 0.15227    | 0.15227    |   0.0 |  1.43
Other   |            | 0.03185    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4847 ave 4847 max 4847 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:  275182 ave 275182 max 275182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275182
Ave neighs/atom = 137.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.395786791451, Press = 1.76806115152113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8143.0057   -8143.0057    -8222.825    -8222.825    308.90902    308.90902    22792.607    22792.607     350.5498     350.5498 
   29000   -8141.8907   -8141.8907   -8221.7219   -8221.7219    308.95474    308.95474    22818.998    22818.998   -1534.7713   -1534.7713 
Loop time of 8.60095 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.045 ns/day, 2.389 hours/ns, 116.266 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.358      | 8.358      | 8.358      |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068349   | 0.068349   | 0.068349   |   0.0 |  0.79
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16281    | 0.16281    | 0.16281    |   0.0 |  1.89
Other   |            | 0.0118     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4865 ave 4865 max 4865 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:  275698 ave 275698 max 275698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275698
Ave neighs/atom = 137.849
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.343680381983, Press = -2.31152767669146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8141.8907   -8141.8907   -8221.7219   -8221.7219    308.95474    308.95474    22818.998    22818.998   -1534.7713   -1534.7713 
   30000   -8145.7638   -8145.7638   -8224.1906   -8224.1906    303.52001    303.52001    22770.579    22770.579    988.54005    988.54005 
Loop time of 9.22334 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.368 ns/day, 2.562 hours/ns, 108.421 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0019     | 9.0019     | 9.0019     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02797    | 0.02797    | 0.02797    |   0.0 |  0.30
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16183    | 0.16183    | 0.16183    |   0.0 |  1.75
Other   |            | 0.03162    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4849 ave 4849 max 4849 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:  275674 ave 275674 max 275674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275674
Ave neighs/atom = 137.837
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
22787.8454730887

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0