# 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 3.5240105092525478*${_u_distance}
variable latticeconst_converted equal 3.5240105092525478*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52401050925255
Lattice spacing in x,y,z = 3.52401 3.52401 3.52401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000439882 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_TehranchiCurtin_2010_NiH__MO_535504325462_003
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 43763.4533550221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.4533550221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.4533550221 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17960.045   -17960.045   -18111.578   -18111.578       293.15       293.15    43763.453    43763.453    3698.4023    3698.4023 
    1000   -17794.253   -17794.253   -17949.143   -17949.143    299.64366    299.64366    44203.164    44203.164    1986.3413    1986.3413 
Loop time of 34.3224 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.517 ns/day, 9.534 hours/ns, 29.136 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.687     | 33.687     | 33.687     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11295    | 0.11295    | 0.11295    |   0.0 |  0.33
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.42027    | 0.42027    | 0.42027    |   0.0 |  1.22
Other   |            | 0.1026     |            |       |  0.30

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

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17794.253   -17794.253   -17949.143   -17949.143    299.64366    299.64366    44203.164    44203.164    1986.3413    1986.3413 
    2000   -17806.841   -17806.841   -17952.741   -17952.741     282.2535     282.2535    44203.865    44203.865    1355.3681    1355.3681 
Loop time of 33.2074 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.602 ns/day, 9.224 hours/ns, 30.114 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.623     | 32.623     | 32.623     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12323    | 0.12323    | 0.12323    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39957    | 0.39957    | 0.39957    |   0.0 |  1.20
Other   |            | 0.06166    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  696802 ave 696802 max 696802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696802
Ave neighs/atom = 174.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17806.841   -17806.841   -17952.741   -17952.741     282.2535     282.2535    44203.865    44203.865    1355.3681    1355.3681 
    3000   -17802.532   -17802.532   -17958.798   -17958.798      302.307      302.307    44225.134    44225.134    95.179513    95.179513 
Loop time of 36.5229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.145 hours/ns, 27.380 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    | 35.782     | 35.782     | 35.782     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2471     | 0.2471     | 0.2471     |   0.0 |  0.68
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39997    | 0.39997    | 0.39997    |   0.0 |  1.10
Other   |            | 0.09341    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697310 ave 697310 max 697310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697310
Ave neighs/atom = 174.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17802.532   -17802.532   -17958.798   -17958.798      302.307      302.307    44225.134    44225.134    95.179513    95.179513 
    4000   -17804.013   -17804.013   -17955.714   -17955.714    293.47573    293.47573    44200.084    44200.084    1355.0183    1355.0183 
Loop time of 32.6229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.648 ns/day, 9.062 hours/ns, 30.653 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.087     | 32.087     | 32.087     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.41
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.38032    | 0.38032    | 0.38032    |   0.0 |  1.17
Other   |            | 0.02182    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697370 ave 697370 max 697370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697370
Ave neighs/atom = 174.343
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17804.013   -17804.013   -17955.714   -17955.714    293.47573    293.47573    44200.084    44200.084    1355.0183    1355.0183 
    5000   -17805.019   -17805.019   -17954.465   -17954.465    289.11506    289.11506    44190.676    44190.676    1865.6077    1865.6077 
Loop time of 32.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.684 ns/day, 8.941 hours/ns, 31.068 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.552     | 31.552     | 31.552     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17336    | 0.17336    | 0.17336    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43981    | 0.43981    | 0.43981    |   0.0 |  1.37
Other   |            | 0.02143    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697678 ave 697678 max 697678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697678
Ave neighs/atom = 174.419
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 = 293.245927054578, Press = -390.964278400314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17805.019   -17805.019   -17954.465   -17954.465    289.11506    289.11506    44190.676    44190.676    1865.6077    1865.6077 
    6000    -17801.97    -17801.97   -17955.019   -17955.019    296.08387    296.08387    44194.335    44194.335    1680.2966    1680.2966 
Loop time of 32.4041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.666 ns/day, 9.001 hours/ns, 30.860 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.652     | 31.652     | 31.652     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.47
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.5579     | 0.5579     | 0.5579     |   0.0 |  1.72
Other   |            | 0.04166    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697650 ave 697650 max 697650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697650
Ave neighs/atom = 174.412
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 = 292.679353138649, Press = -38.0490310797676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17801.97    -17801.97   -17955.019   -17955.019    296.08387    296.08387    44194.335    44194.335    1680.2966    1680.2966 
    7000   -17806.222   -17806.222   -17953.649   -17953.649    285.20732    285.20732    44180.968    44180.968    2250.7608    2250.7608 
Loop time of 33.0803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.612 ns/day, 9.189 hours/ns, 30.229 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.49      | 32.49      | 32.49      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38526    | 0.38526    | 0.38526    |   0.0 |  1.16
Other   |            | 0.07185    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697226 ave 697226 max 697226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697226
Ave neighs/atom = 174.306
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 = 293.062666008116, Press = -25.7869378962009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17806.222   -17806.222   -17953.649   -17953.649    285.20732    285.20732    44180.968    44180.968    2250.7608    2250.7608 
    8000   -17801.534   -17801.534   -17954.062   -17954.062     295.0774     295.0774    44185.318    44185.318    2112.4054    2112.4054 
Loop time of 32.5406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.731 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.9       | 31.9       | 31.9       |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46488    | 0.46488    | 0.46488    |   0.0 |  1.43
Other   |            | 0.0217     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697200 ave 697200 max 697200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697200
Ave neighs/atom = 174.3
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 = 292.995513537946, Press = -15.5509796452553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17801.534   -17801.534   -17954.062   -17954.062     295.0774     295.0774    44185.318    44185.318    2112.4054    2112.4054 
    9000   -17805.358   -17805.358   -17959.746   -17959.746    298.67505    298.67505    44199.663    44199.663    1013.1378    1013.1378 
Loop time of 31.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.761 ns/day, 8.692 hours/ns, 31.957 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.781     | 30.781     | 30.781     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10305    | 0.10305    | 0.10305    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36579    | 0.36579    | 0.36579    |   0.0 |  1.17
Other   |            | 0.04171    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697240 ave 697240 max 697240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697240
Ave neighs/atom = 174.31
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.954289678891, Press = -9.19914876441167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17805.358   -17805.358   -17959.746   -17959.746    298.67505    298.67505    44199.663    44199.663    1013.1378    1013.1378 
   10000   -17806.207   -17806.207   -17959.004   -17959.004    295.59525    295.59525    44226.037    44226.037    15.277758    15.277758 
Loop time of 32.3237 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.673 ns/day, 8.979 hours/ns, 30.937 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.651     | 31.651     | 31.651     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19381    | 0.19381    | 0.19381    |   0.0 |  0.60
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.4572     | 0.4572     | 0.4572     |   0.0 |  1.41
Other   |            | 0.02211    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697504 ave 697504 max 697504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697504
Ave neighs/atom = 174.376
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 = 293.107917579085, Press = -7.40918921839406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17806.207   -17806.207   -17959.004   -17959.004    295.59525    295.59525    44226.037    44226.037    15.277758    15.277758 
   11000   -17803.357   -17803.357   -17953.715   -17953.715    290.87838    290.87838    44220.207    44220.207    716.95768    716.95768 
Loop time of 32.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.653 ns/day, 9.046 hours/ns, 30.709 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.045     | 32.045     | 32.045     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093084   | 0.093084   | 0.093084   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36447    | 0.36447    | 0.36447    |   0.0 |  1.12
Other   |            | 0.0617     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697094 ave 697094 max 697094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697094
Ave neighs/atom = 174.274
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 = 293.043650185428, Press = -3.45799467966261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17803.357   -17803.357   -17953.715   -17953.715    290.87838    290.87838    44220.207    44220.207    716.95768    716.95768 
   12000   -17805.532   -17805.532   -17955.653   -17955.653    290.41961    290.41961    44199.413    44199.413    1318.1245    1318.1245 
Loop time of 32.4598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.017 hours/ns, 30.807 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.805     | 31.805     | 31.805     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13501    | 0.13501    | 0.13501    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4582     | 0.4582     | 0.4582     |   0.0 |  1.41
Other   |            | 0.06118    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  696694 ave 696694 max 696694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696694
Ave neighs/atom = 174.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.104894845718, Press = -2.09273888403173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17805.532   -17805.532   -17955.653   -17955.653    290.41961    290.41961    44199.413    44199.413    1318.1245    1318.1245 
   13000   -17800.719   -17800.719   -17954.866   -17954.866    298.20908    298.20908    44188.033    44188.033    1982.7284    1982.7284 
Loop time of 31.8575 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 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    | 31.256     | 31.256     | 31.256     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12723    | 0.12723    | 0.12723    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37502    | 0.37502    | 0.37502    |   0.0 |  1.18
Other   |            | 0.09954    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697268 ave 697268 max 697268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697268
Ave neighs/atom = 174.317
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 = 293.031635049347, Press = -1.9128214124735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17800.719   -17800.719   -17954.866   -17954.866    298.20908    298.20908    44188.033    44188.033    1982.7284    1982.7284 
   14000   -17806.198   -17806.198   -17956.359   -17956.359    290.49632    290.49632    44174.332    44174.332       2241.5       2241.5 
Loop time of 32.2075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.683 ns/day, 8.947 hours/ns, 31.049 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.615     | 31.615     | 31.615     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1334     | 0.1334     | 0.1334     |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43812    | 0.43812    | 0.43812    |   0.0 |  1.36
Other   |            | 0.02127    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697056 ave 697056 max 697056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697056
Ave neighs/atom = 174.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.955131641908, Press = -0.911858897154011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17806.198   -17806.198   -17956.359   -17956.359    290.49632    290.49632    44174.332    44174.332       2241.5       2241.5 
   15000     -17802.1     -17802.1   -17954.349   -17954.349     294.5354     294.5354    44193.032    44193.032    1818.9683    1818.9683 
Loop time of 32.7503 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.638 ns/day, 9.097 hours/ns, 30.534 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.23      | 32.23      | 32.23      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13339    | 0.13339    | 0.13339    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36522    | 0.36522    | 0.36522    |   0.0 |  1.12
Other   |            | 0.02159    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697562 ave 697562 max 697562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697562
Ave neighs/atom = 174.391
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 = 292.864310496193, Press = -0.811774495874488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -17802.1     -17802.1   -17954.349   -17954.349     294.5354     294.5354    44193.032    44193.032    1818.9683    1818.9683 
   16000   -17810.387   -17810.387   -17957.572   -17957.572     284.7396     284.7396    44198.632    44198.632    1101.6653    1101.6653 
Loop time of 32.7225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.118     | 32.118     | 32.118     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14322    | 0.14322    | 0.14322    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43885    | 0.43885    | 0.43885    |   0.0 |  1.34
Other   |            | 0.02213    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  696884 ave 696884 max 696884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696884
Ave neighs/atom = 174.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.766551651328, Press = -1.27846106934024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17810.387   -17810.387   -17957.572   -17957.572     284.7396     284.7396    44198.632    44198.632    1101.6653    1101.6653 
   17000   -17803.293   -17803.293   -17958.333   -17958.333    299.93541    299.93541    44224.326    44224.326    218.98266    218.98266 
Loop time of 30.9773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.605 hours/ns, 32.282 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.429     | 30.429     | 30.429     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14293    | 0.14293    | 0.14293    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34359    | 0.34359    | 0.34359    |   0.0 |  1.11
Other   |            | 0.0615     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697506 ave 697506 max 697506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697506
Ave neighs/atom = 174.376
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 = 292.714510663928, Press = -2.17633652866005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17803.293   -17803.293   -17958.333   -17958.333    299.93541    299.93541    44224.326    44224.326    218.98266    218.98266 
   18000   -17799.552   -17799.552   -17953.801   -17953.801    298.40521    298.40521    44217.407    44217.407    976.09801    976.09801 
Loop time of 32.4211 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.665 ns/day, 9.006 hours/ns, 30.844 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.751     | 31.751     | 31.751     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17413    | 0.17413    | 0.17413    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43435    | 0.43435    | 0.43435    |   0.0 |  1.34
Other   |            | 0.0615     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697070 ave 697070 max 697070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697070
Ave neighs/atom = 174.268
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 = 292.679497682691, Press = -1.29665257925722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17799.552   -17799.552   -17953.801   -17953.801    298.40521    298.40521    44217.407    44217.407    976.09801    976.09801 
   19000   -17804.937   -17804.937   -17953.752   -17953.752    287.89246    287.89246    44201.734    44201.734    1430.4576    1430.4576 
Loop time of 31.1901 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.770 ns/day, 8.664 hours/ns, 32.061 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.62      | 30.62      | 30.62      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10656    | 0.10656    | 0.10656    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40236    | 0.40236    | 0.40236    |   0.0 |  1.29
Other   |            | 0.06083    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  696828 ave 696828 max 696828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696828
Ave neighs/atom = 174.207
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 = 292.754849362975, Press = -0.735753289283284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17804.937   -17804.937   -17953.752   -17953.752    287.89246    287.89246    44201.734    44201.734    1430.4576    1430.4576 
   20000   -17798.922   -17798.922   -17953.142   -17953.142    298.34927    298.34927    44197.439    44197.439    1773.2805    1773.2805 
Loop time of 31.3717 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.714 hours/ns, 31.876 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.852     | 30.852     | 30.852     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38488    | 0.38488    | 0.38488    |   0.0 |  1.23
Other   |            | 0.02184    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697012 ave 697012 max 697012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697012
Ave neighs/atom = 174.253
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 = 292.899793093245, Press = -0.87616147891513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17798.922   -17798.922   -17953.142   -17953.142    298.34927    298.34927    44197.439    44197.439    1773.2805    1773.2805 
   21000   -17806.305   -17806.305   -17956.273   -17956.273     290.1228     290.1228    44174.151    44174.151    2293.8415    2293.8415 
Loop time of 30.7096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.813 ns/day, 8.530 hours/ns, 32.563 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.13      | 30.13      | 30.13      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093157   | 0.093157   | 0.093157   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4051     | 0.4051     | 0.4051     |   0.0 |  1.32
Other   |            | 0.08159    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697414 ave 697414 max 697414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697414
Ave neighs/atom = 174.353
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44235.0554822023

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0