# 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 3.9211406409740452*${_u_distance}
variable latticeconst_converted equal 3.9211406409740452*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92114064097405
Lattice spacing in x,y,z = 3.92114 3.92114 3.92114
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342131 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60288.8859383621    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*1*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60288.8859383621*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60288.8859383621 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -20632.576   -20632.576   -20794.446   -20794.446       313.15       313.15    60288.886    60288.886    2867.7837    2867.7837 
    1000   -20464.491   -20464.491   -20634.996   -20634.996    329.85284    329.85284    60325.712    60325.712    1379.1302    1379.1302 
Loop time of 44.2808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.300 hours/ns, 22.583 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.982     | 43.982     | 43.982     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053473   | 0.053473   | 0.053473   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2039     | 0.2039     | 0.2039     |   0.0 |  0.46
Other   |            | 0.04147    |            |       |  0.09

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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -20464.491   -20464.491   -20634.996   -20634.996    329.85284    329.85284    60325.712    60325.712    1379.1302    1379.1302 
    2000   -20472.749   -20472.749   -20633.919   -20633.919    311.79498    311.79498    60380.745    60380.745   -1643.9989   -1643.9989 
Loop time of 54.3678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.102 hours/ns, 18.393 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.835     | 53.835     | 53.835     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093343   | 0.093343   | 0.093343   |   0.0 |  0.17
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.37835    | 0.37835    | 0.37835    |   0.0 |  0.70
Other   |            | 0.06146    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800318 ave 800318 max 800318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800318
Ave neighs/atom = 200.079
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -20472.749   -20472.749   -20633.919   -20633.919    311.79498    311.79498    60380.745    60380.745   -1643.9989   -1643.9989 
    3000   -20472.921   -20472.921   -20637.726   -20637.726    318.82695    318.82695    60363.911    60363.911   -455.89995   -455.89995 
Loop time of 68.2252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.266 ns/day, 18.951 hours/ns, 14.657 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.635     | 67.635     | 67.635     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1927     | 0.1927     | 0.1927     |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33657    | 0.33657    | 0.33657    |   0.0 |  0.49
Other   |            | 0.06115    |            |       |  0.09

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:  800212 ave 800212 max 800212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800212
Ave neighs/atom = 200.053
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -20472.921   -20472.921   -20637.726   -20637.726    318.82695    318.82695    60363.911    60363.911   -455.89995   -455.89995 
    4000   -20469.081   -20469.081   -20640.687   -20640.687    331.98341    331.98341    60407.611    60407.611   -3530.7653   -3530.7653 
Loop time of 69.6675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.352 hours/ns, 14.354 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.936     | 68.936     | 68.936     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15258    | 0.15258    | 0.15258    |   0.0 |  0.22
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.51691    | 0.51691    | 0.51691    |   0.0 |  0.74
Other   |            | 0.06149    |            |       |  0.09

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:  800260 ave 800260 max 800260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800260
Ave neighs/atom = 200.065
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -20469.081   -20469.081   -20640.687   -20640.687    331.98341    331.98341    60407.611    60407.611   -3530.7653   -3530.7653 
    5000    -20473.39    -20473.39   -20630.977   -20630.977    304.86295    304.86295    60362.365    60362.365   -552.96898   -552.96898 
Loop time of 68.9389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.150 hours/ns, 14.506 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.173     | 68.173     | 68.173     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16753    | 0.16753    | 0.16753    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48725    | 0.48725    | 0.48725    |   0.0 |  0.71
Other   |            | 0.1114     |            |       |  0.16

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:  800210 ave 800210 max 800210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800210
Ave neighs/atom = 200.053
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 = 309.773581640953, Press = -19.2587130515697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -20473.39    -20473.39   -20630.977   -20630.977    304.86295    304.86295    60362.365    60362.365   -552.96898   -552.96898 
    6000   -20471.261   -20471.261   -20633.912   -20633.912    314.65911    314.65911    60331.253    60331.253    1372.8549    1372.8549 
Loop time of 67.3674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.713 hours/ns, 14.844 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.703     | 66.703     | 66.703     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15236    | 0.15236    | 0.15236    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4904     | 0.4904     | 0.4904     |   0.0 |  0.73
Other   |            | 0.02116    |            |       |  0.03

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:  800216 ave 800216 max 800216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800216
Ave neighs/atom = 200.054
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 = 313.584588774973, Press = -9.03686735636145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -20471.261   -20471.261   -20633.912   -20633.912    314.65911    314.65911    60331.253    60331.253    1372.8549    1372.8549 
    7000   -20470.919   -20470.919   -20629.918   -20629.918     307.5949     307.5949    60290.736    60290.736    3958.7223    3958.7223 
Loop time of 66.9084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.586 hours/ns, 14.946 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.115     | 66.115     | 66.115     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092196   | 0.092196   | 0.092196   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.66026    | 0.66026    | 0.66026    |   0.0 |  0.99
Other   |            | 0.04104    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800288 ave 800288 max 800288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800288
Ave neighs/atom = 200.072
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 = 313.022859696475, Press = 18.8886183683999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -20470.919   -20470.919   -20629.918   -20629.918     307.5949     307.5949    60290.736    60290.736    3958.7223    3958.7223 
    8000   -20471.736   -20471.736   -20636.678   -20636.678    319.09127    319.09127    60374.215    60374.215   -1197.5672   -1197.5672 
Loop time of 67.4736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.743 hours/ns, 14.821 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.861     | 66.861     | 66.861     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21233    | 0.21233    | 0.21233    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3594     | 0.3594     | 0.3594     |   0.0 |  0.53
Other   |            | 0.04113    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800316 ave 800316 max 800316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800316
Ave neighs/atom = 200.079
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 = 312.968856057535, Press = 18.185701214769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -20471.736   -20471.736   -20636.678   -20636.678    319.09127    319.09127    60374.215    60374.215   -1197.5672   -1197.5672 
    9000   -20474.849   -20474.849   -20634.869   -20634.869    309.56966    309.56966      60376.5      60376.5   -1657.7514   -1657.7514 
Loop time of 65.9587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.365     | 65.365     | 65.365     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092405   | 0.092405   | 0.092405   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43963    | 0.43963    | 0.43963    |   0.0 |  0.67
Other   |            | 0.06149    |            |       |  0.09

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:  800224 ave 800224 max 800224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800224
Ave neighs/atom = 200.056
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 = 312.497906173976, Press = 0.259820034973905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -20474.849   -20474.849   -20634.869   -20634.869    309.56966    309.56966      60376.5      60376.5   -1657.7514   -1657.7514 
   10000   -20470.267   -20470.267   -20636.097   -20636.097    320.80962    320.80962    60343.745    60343.745    671.71958    671.71958 
Loop time of 67.0168 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.616 hours/ns, 14.922 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.565     | 66.565     | 66.565     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071689   | 0.071689   | 0.071689   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35937    | 0.35937    | 0.35937    |   0.0 |  0.54
Other   |            | 0.02108    |            |       |  0.03

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:  800272 ave 800272 max 800272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800272
Ave neighs/atom = 200.068
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 = 312.510509323784, Press = -1.22791166341669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -20470.267   -20470.267   -20636.097   -20636.097    320.80962    320.80962    60343.745    60343.745    671.71958    671.71958 
   11000   -20469.048   -20469.048   -20631.774   -20631.774    314.80413    314.80413    60317.931    60317.931    2183.5466    2183.5466 
Loop time of 66.0848 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.357 hours/ns, 15.132 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.656     | 65.656     | 65.656     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092514   | 0.092514   | 0.092514   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3107     | 0.3107     | 0.3107     |   0.0 |  0.47
Other   |            | 0.02514    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800210 ave 800210 max 800210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800210
Ave neighs/atom = 200.053
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 = 312.5808040934, Press = 6.61135481428635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -20469.048   -20469.048   -20631.774   -20631.774    314.80413    314.80413    60317.931    60317.931    2183.5466    2183.5466 
   12000   -20471.869   -20471.869   -20635.828   -20635.828    317.18892    317.18892    60366.071    60366.071     -1089.55     -1089.55 
Loop time of 65.8799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.326     | 65.326     | 65.326     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072303   | 0.072303   | 0.072303   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44047    | 0.44047    | 0.44047    |   0.0 |  0.67
Other   |            | 0.04127    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800356 ave 800356 max 800356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800356
Ave neighs/atom = 200.089
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 = 312.924067804525, Press = 4.38510177896746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -20471.869   -20471.869   -20635.828   -20635.828    317.18892    317.18892    60366.071    60366.071     -1089.55     -1089.55 
   13000   -20469.991   -20469.991   -20630.341   -20630.341    310.20775    310.20775    60356.211    60356.211   -367.48284   -367.48284 
Loop time of 64.6942 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.971 hours/ns, 15.457 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.13      | 64.13      | 64.13      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15261    | 0.15261    | 0.15261    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36998    | 0.36998    | 0.36998    |   0.0 |  0.57
Other   |            | 0.04117    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800270 ave 800270 max 800270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800270
Ave neighs/atom = 200.067
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 = 312.98196981728, Press = 1.42642659356965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -20469.991   -20469.991   -20630.341   -20630.341    310.20775    310.20775    60356.211    60356.211   -367.48284   -367.48284 
   14000    -20471.42    -20471.42   -20634.177   -20634.177     314.8631     314.8631    60317.028    60317.028    2228.2675    2228.2675 
Loop time of 64.2381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 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    | 63.735     | 63.735     | 63.735     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071767   | 0.071767   | 0.071767   |   0.0 |  0.11
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.41047    | 0.41047    | 0.41047    |   0.0 |  0.64
Other   |            | 0.02104    |            |       |  0.03

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:  800312 ave 800312 max 800312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800312
Ave neighs/atom = 200.078
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 = 313.054332555442, Press = 1.95580973686766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -20471.42    -20471.42   -20634.177   -20634.177     314.8631     314.8631    60317.028    60317.028    2228.2675    2228.2675 
   15000   -20470.098   -20470.098    -20631.77    -20631.77    312.76583    312.76583    60327.295    60327.295    1455.9591    1455.9591 
Loop time of 63.4563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 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    | 63.053     | 63.053     | 63.053     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072097   | 0.072097   | 0.072097   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29988    | 0.29988    | 0.29988    |   0.0 |  0.47
Other   |            | 0.03113    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800316 ave 800316 max 800316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800316
Ave neighs/atom = 200.079
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 = 312.941024466096, Press = 7.15859692655989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -20470.098   -20470.098    -20631.77    -20631.77    312.76583    312.76583    60327.295    60327.295    1455.9591    1455.9591 
   16000   -20473.904   -20473.904    -20632.39    -20632.39    306.60205    306.60205    60409.566    60409.566   -3963.8831   -3963.8831 
Loop time of 67.1371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.287 ns/day, 18.649 hours/ns, 14.895 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.674     | 66.674     | 66.674     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09215    | 0.09215    | 0.09215    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30011    | 0.30011    | 0.30011    |   0.0 |  0.45
Other   |            | 0.07121    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800296 ave 800296 max 800296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800296
Ave neighs/atom = 200.074
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 = 313.040645245082, Press = 0.890947462621922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -20473.904   -20473.904    -20632.39    -20632.39    306.60205    306.60205    60409.566    60409.566   -3963.8831   -3963.8831 
   17000   -20466.969   -20466.969   -20635.049   -20635.049    325.16284    325.16284    60361.309    60361.309   -365.27201   -365.27201 
Loop time of 76.1113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.547     | 75.547     | 75.547     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071778   | 0.071778   | 0.071778   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47104    | 0.47104    | 0.47104    |   0.0 |  0.62
Other   |            | 0.02124    |            |       |  0.03

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:  800228 ave 800228 max 800228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800228
Ave neighs/atom = 200.057
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 = 313.210797833274, Press = -0.653131328782348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -20466.969   -20466.969   -20635.049   -20635.049    325.16284    325.16284    60361.309    60361.309   -365.27201   -365.27201 
   18000   -20474.666   -20474.666   -20635.147   -20635.147    310.46049    310.46049    60344.463    60344.463    651.98502    651.98502 
Loop time of 74.5523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.159 ns/day, 20.709 hours/ns, 13.413 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.876     | 73.876     | 73.876     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15263    | 0.15263    | 0.15263    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46163    | 0.46163    | 0.46163    |   0.0 |  0.62
Other   |            | 0.06155    |            |       |  0.08

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:  800244 ave 800244 max 800244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800244
Ave neighs/atom = 200.061
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 = 313.203249997836, Press = 3.55625293909308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -20474.666   -20474.666   -20635.147   -20635.147    310.46049    310.46049    60344.463    60344.463    651.98502    651.98502 
   19000   -20471.628   -20471.628   -20631.669   -20631.669    309.61063    309.61063    60392.412    60392.412     -2425.58     -2425.58 
Loop time of 74.7996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.778 hours/ns, 13.369 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.154     | 74.154     | 74.154     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39149    | 0.39149    | 0.39149    |   0.0 |  0.52
Other   |            | 0.1215     |            |       |  0.16

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:  800246 ave 800246 max 800246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800246
Ave neighs/atom = 200.061
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 = 313.166908506302, Press = 2.49874925212425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -20471.628   -20471.628   -20631.669   -20631.669    309.61063    309.61063    60392.412    60392.412     -2425.58     -2425.58 
   20000   -20470.033   -20470.033   -20632.566   -20632.566       314.43       314.43    60354.893    60354.893   -7.9487263   -7.9487263 
Loop time of 73.0696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.297 hours/ns, 13.686 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.533     | 72.533     | 72.533     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1116     | 0.1116     | 0.1116     |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33364    | 0.33364    | 0.33364    |   0.0 |  0.46
Other   |            | 0.09107    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800254 ave 800254 max 800254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800254
Ave neighs/atom = 200.064
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 = 313.157551657861, Press = -0.238466315075899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -20470.033   -20470.033   -20632.566   -20632.566       314.43       314.43    60354.893    60354.893   -7.9487263   -7.9487263 
   21000   -20473.872   -20473.872   -20633.742   -20633.742       309.28       309.28    60322.458    60322.458    1745.9104    1745.9104 
Loop time of 74.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.806 hours/ns, 13.351 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.168     | 74.168     | 74.168     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15277    | 0.15277    | 0.15277    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4996     | 0.4996     | 0.4996     |   0.0 |  0.67
Other   |            | 0.08133    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800250 ave 800250 max 800250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800250
Ave neighs/atom = 200.062
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 = 313.247132914285, Press = 1.81471609712681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -20473.872   -20473.872   -20633.742   -20633.742       309.28       309.28    60322.458    60322.458    1745.9104    1745.9104 
   22000   -20466.922   -20466.922   -20633.166   -20633.166    321.61091    321.61091    60347.976    60347.976    531.86741    531.86741 
Loop time of 73.1163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.281     | 72.281     | 72.281     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15227    | 0.15227    | 0.15227    |   0.0 |  0.21
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.59177    | 0.59177    | 0.59177    |   0.0 |  0.81
Other   |            | 0.09129    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800352 ave 800352 max 800352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800352
Ave neighs/atom = 200.088
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 = 313.321406104384, Press = 1.97768177126028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -20466.922   -20466.922   -20633.166   -20633.166    321.61091    321.61091    60347.976    60347.976    531.86741    531.86741 
   23000   -20473.298   -20473.298   -20634.632   -20634.632    312.11187    312.11187    60364.559    60364.559   -869.34702   -869.34702 
Loop time of 69.8963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.236 ns/day, 19.416 hours/ns, 14.307 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.223     | 69.223     | 69.223     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17272    | 0.17272    | 0.17272    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42091    | 0.42091    | 0.42091    |   0.0 |  0.60
Other   |            | 0.07955    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800246 ave 800246 max 800246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800246
Ave neighs/atom = 200.061
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 = 313.34527058857, Press = 2.89879006519253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -20473.298   -20473.298   -20634.632   -20634.632    312.11187    312.11187    60364.559    60364.559   -869.34702   -869.34702 
   24000   -20474.357   -20474.357   -20634.872   -20634.872     310.5261     310.5261    60369.937    60369.937   -1205.2345   -1205.2345 
Loop time of 66.8692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.292 ns/day, 18.575 hours/ns, 14.955 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.206     | 66.206     | 66.206     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092454   | 0.092454   | 0.092454   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50878    | 0.50878    | 0.50878    |   0.0 |  0.76
Other   |            | 0.0617     |            |       |  0.09

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:  800210 ave 800210 max 800210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800210
Ave neighs/atom = 200.053
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 = 313.307970159844, Press = 1.75291110685841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -20474.357   -20474.357   -20634.872   -20634.872     310.5261     310.5261    60369.937    60369.937   -1205.2345   -1205.2345 
   25000   -20472.092   -20472.092   -20630.089   -20630.089    305.65609    305.65609    60335.614    60335.614    1047.5332    1047.5332 
Loop time of 61.2773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.021 hours/ns, 16.319 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.553     | 60.553     | 60.553     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18253    | 0.18253    | 0.18253    |   0.0 |  0.30
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.46098    | 0.46098    | 0.46098    |   0.0 |  0.75
Other   |            | 0.08122    |            |       |  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:  800312 ave 800312 max 800312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800312
Ave neighs/atom = 200.078
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 = 313.20893089566, Press = 0.8774769364331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -20472.092   -20472.092   -20630.089   -20630.089    305.65609    305.65609    60335.614    60335.614    1047.5332    1047.5332 
   26000   -20471.502   -20471.502   -20631.392   -20631.392    309.31757    309.31757    60329.207    60329.207    1194.2224    1194.2224 
Loop time of 55.4656 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.558 ns/day, 15.407 hours/ns, 18.029 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.879     | 54.879     | 54.879     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092612   | 0.092612   | 0.092612   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45256    | 0.45256    | 0.45256    |   0.0 |  0.82
Other   |            | 0.04128    |            |       |  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:  800344 ave 800344 max 800344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800344
Ave neighs/atom = 200.086
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 = 313.221918695295, Press = 1.43621451425043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -20471.502   -20471.502   -20631.392   -20631.392    309.31757    309.31757    60329.207    60329.207    1194.2224    1194.2224 
   27000   -20472.863   -20472.863   -20636.253   -20636.253    316.09058    316.09058    60366.186    60366.186   -999.39129   -999.39129 
Loop time of 54.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.166 hours/ns, 18.316 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.187     | 54.187     | 54.187     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072901   | 0.072901   | 0.072901   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31573    | 0.31573    | 0.31573    |   0.0 |  0.58
Other   |            | 0.02141    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800328 ave 800328 max 800328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800328
Ave neighs/atom = 200.082
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 = 313.230991720743, Press = 0.937709194408782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -20472.863   -20472.863   -20636.253   -20636.253    316.09058    316.09058    60366.186    60366.186   -999.39129   -999.39129 
   28000   -20468.146   -20468.146   -20630.583   -20630.583    314.24616    314.24616    60315.645    60315.645    2342.0854    2342.0854 
Loop time of 49.2776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.881     | 48.881     | 48.881     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072935   | 0.072935   | 0.072935   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28182    | 0.28182    | 0.28182    |   0.0 |  0.57
Other   |            | 0.04185    |            |       |  0.08

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:  800210 ave 800210 max 800210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800210
Ave neighs/atom = 200.053
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
60352.1322021464

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0