# 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 3.615000084042549*${_u_distance}
variable latticeconst_converted equal 3.615000084042549*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500008404255
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000970125 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6366698609    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6366698609*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6366698609 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 = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.75339, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47241.637    47241.637    3426.0709    3426.0709 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22729    298.22729    47956.458    47956.458   -1079.0142   -1079.0142 
Loop time of 32.9509 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.622 ns/day, 9.153 hours/ns, 30.348 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.189     | 32.189     | 32.189     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16611    | 0.16611    | 0.16611    |   0.0 |  0.50
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.55317    | 0.55317    | 0.55317    |   0.0 |  1.68
Other   |            | 0.04214    |            |       |  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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22729    298.22729    47956.458    47956.458   -1079.0142   -1079.0142 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59451    289.59451    47873.803    47873.803      149.943      149.943 
Loop time of 35.3804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.828 hours/ns, 28.264 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.643     | 34.643     | 34.643     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56033    | 0.56033    | 0.56033    |   0.0 |  1.58
Other   |            | 0.02194    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  564900 ave 564900 max 564900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564900
Ave neighs/atom = 141.225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59451    289.59451    47873.803    47873.803      149.943      149.943 
    3000   -13849.869   -13849.869   -13998.475   -13998.475      287.489      287.489    47931.138    47931.138   -479.20056   -479.20056 
Loop time of 35.3325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.445 ns/day, 9.815 hours/ns, 28.303 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.607     | 34.607     | 34.607     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19469    | 0.19469    | 0.19469    |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50899    | 0.50899    | 0.50899    |   0.0 |  1.44
Other   |            | 0.022      |            |       |  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:  564854 ave 564854 max 564854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564854
Ave neighs/atom = 141.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13849.869   -13849.869   -13998.475   -13998.475      287.489      287.489    47931.138    47931.138   -479.20056   -479.20056 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17728    287.17728     47866.62     47866.62    545.09821    545.09821 
Loop time of 32.7216 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.640 ns/day, 9.089 hours/ns, 30.561 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.158     | 32.158     | 32.158     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10486    | 0.10486    | 0.10486    |   0.0 |  0.32
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39647    | 0.39647    | 0.39647    |   0.0 |  1.21
Other   |            | 0.06205    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  565282 ave 565282 max 565282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565282
Ave neighs/atom = 141.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17728    287.17728     47866.62     47866.62    545.09821    545.09821 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69393    288.69393     47899.48     47899.48    400.33361    400.33361 
Loop time of 33.7009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.564 ns/day, 9.361 hours/ns, 29.673 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.892     | 32.892     | 32.892     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18513    | 0.18513    | 0.18513    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58107    | 0.58107    | 0.58107    |   0.0 |  1.72
Other   |            | 0.04239    |            |       |  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:  564678 ave 564678 max 564678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564678
Ave neighs/atom = 141.169
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 = 297.151097364429, Press = -640.183229420414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69393    288.69393     47899.48     47899.48    400.33361    400.33361 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19119    291.19119     47888.17     47888.17   -135.74868   -135.74868 
Loop time of 35.2839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.395     | 34.395     | 34.395     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19439    | 0.19439    | 0.19439    |   0.0 |  0.55
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.61253    | 0.61253    | 0.61253    |   0.0 |  1.74
Other   |            | 0.08217    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565334 ave 565334 max 565334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565334
Ave neighs/atom = 141.333
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 = 293.070696531188, Press = -6.34613999071591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19119    291.19119     47888.17     47888.17   -135.74868   -135.74868 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38573    296.38573    47874.094    47874.094    534.96726    534.96726 
Loop time of 32.0888 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.914 hours/ns, 31.164 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.159     | 31.159     | 31.159     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20501    | 0.20501    | 0.20501    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.63927    | 0.63927    | 0.63927    |   0.0 |  1.99
Other   |            | 0.08506    |            |       |  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:  565036 ave 565036 max 565036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565036
Ave neighs/atom = 141.259
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 = 293.405797558547, Press = -32.2294270176276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38573    296.38573    47874.094    47874.094    534.96726    534.96726 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82625    293.82625    47981.253    47981.253   -2330.7565   -2330.7565 
Loop time of 33.8936 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.549 ns/day, 9.415 hours/ns, 29.504 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.004     | 33.004     | 33.004     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21537    | 0.21537    | 0.21537    |   0.0 |  0.64
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.64465    | 0.64465    | 0.64465    |   0.0 |  1.90
Other   |            | 0.02968    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565110 ave 565110 max 565110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565110
Ave neighs/atom = 141.278
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 = 292.981838780421, Press = -1.57544758760148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82625    293.82625    47981.253    47981.253   -2330.7565   -2330.7565 
    9000   -13856.645   -13856.645    -14007.94    -14007.94    292.69183    292.69183    47821.888    47821.888    1775.0189    1775.0189 
Loop time of 35.3815 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.828 hours/ns, 28.263 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.743     | 34.743     | 34.743     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40263    | 0.40263    | 0.40263    |   0.0 |  1.14
Other   |            | 0.08192    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564540 ave 564540 max 564540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564540
Ave neighs/atom = 141.135
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 = 293.250269818563, Press = -4.17544993194403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13856.645   -13856.645    -14007.94    -14007.94    292.69183    292.69183    47821.888    47821.888    1775.0189    1775.0189 
   10000   -13846.985   -13846.985   -14000.394   -14000.394    296.78064    296.78064    47949.379    47949.379   -1047.4238   -1047.4238 
Loop time of 34.3026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.519 ns/day, 9.528 hours/ns, 29.152 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.505     | 33.505     | 33.505     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19463    | 0.19463    | 0.19463    |   0.0 |  0.57
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.54134    | 0.54134    | 0.54134    |   0.0 |  1.58
Other   |            | 0.06205    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565392 ave 565392 max 565392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565392
Ave neighs/atom = 141.348
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 = 293.402011957409, Press = -10.7926826402015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13846.985   -13846.985   -14000.394   -14000.394    296.78064    296.78064    47949.379    47949.379   -1047.4238   -1047.4238 
   11000   -13854.841   -13854.841   -14004.165   -14004.165    288.87774    288.87774    47863.266    47863.266    931.04499    931.04499 
Loop time of 31.3485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.756 ns/day, 8.708 hours/ns, 31.899 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.542     | 30.542     | 30.542     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22358    | 0.22358    | 0.22358    |   0.0 |  0.71
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.5211     | 0.5211     | 0.5211     |   0.0 |  1.66
Other   |            | 0.06214    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564656 ave 564656 max 564656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564656
Ave neighs/atom = 141.164
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 = 293.583345144794, Press = -0.764558820420085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13854.841   -13854.841   -14004.165   -14004.165    288.87774    288.87774    47863.266    47863.266    931.04499    931.04499 
   12000   -13846.187   -13846.187   -14000.654   -14000.654    298.82569    298.82569    47936.486    47936.486   -705.94699   -705.94699 
Loop time of 31.9923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.701 ns/day, 8.887 hours/ns, 31.257 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.273     | 31.273     | 31.273     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11431    | 0.11431    | 0.11431    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.54304    | 0.54304    | 0.54304    |   0.0 |  1.70
Other   |            | 0.06215    |            |       |  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:  564896 ave 564896 max 564896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564896
Ave neighs/atom = 141.224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.700558014562, Press = -9.36746468798408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.187   -13846.187   -14000.654   -14000.654    298.82569    298.82569    47936.486    47936.486   -705.94699   -705.94699 
   13000   -13858.451   -13858.451   -14006.568   -14006.568    286.54192    286.54192    47892.054    47892.054   -153.99111   -153.99111 
Loop time of 32.8547 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.630 ns/day, 9.126 hours/ns, 30.437 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.175     | 32.175     | 32.175     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13489    | 0.13489    | 0.13489    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50223    | 0.50223    | 0.50223    |   0.0 |  1.53
Other   |            | 0.04212    |            |       |  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:  564634 ave 564634 max 564634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564634
Ave neighs/atom = 141.159
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 = 293.710163445421, Press = -0.0103499325944282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13858.451   -13858.451   -14006.568   -14006.568    286.54192    286.54192    47892.054    47892.054   -153.99111   -153.99111 
   14000   -13851.675   -13851.675   -14005.673   -14005.673    297.91879    297.91879    47885.489    47885.489    265.31018    265.31018 
Loop time of 32.4582 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.016 hours/ns, 30.809 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.646     | 31.646     | 31.646     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27485    | 0.27485    | 0.27485    |   0.0 |  0.85
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51603    | 0.51603    | 0.51603    |   0.0 |  1.59
Other   |            | 0.02175    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  564644 ave 564644 max 564644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564644
Ave neighs/atom = 141.161
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 = 293.568359828205, Press = -4.85033888193692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13851.675   -13851.675   -14005.673   -14005.673    297.91879    297.91879    47885.489    47885.489    265.31018    265.31018 
   15000   -13850.911   -13850.911   -14003.652   -14003.652    295.48662    295.48662    47917.334    47917.334   -509.78171   -509.78171 
Loop time of 32.3034 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.973 hours/ns, 30.956 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.442     | 31.442     | 31.442     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15499    | 0.15499    | 0.15499    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62373    | 0.62373    | 0.62373    |   0.0 |  1.93
Other   |            | 0.08227    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  564852 ave 564852 max 564852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564852
Ave neighs/atom = 141.213
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 = 293.433633069659, Press = -2.1666646811074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13850.911   -13850.911   -14003.652   -14003.652    295.48662    295.48662    47917.334    47917.334   -509.78171   -509.78171 
   16000   -13854.018   -13854.018   -14006.863   -14006.863    295.68899    295.68899    47866.362    47866.362    564.48398    564.48398 
Loop time of 32.5857 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.651 ns/day, 9.052 hours/ns, 30.688 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    | 31.858     | 31.858     | 31.858     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19414    | 0.19414    | 0.19414    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49196    | 0.49196    | 0.49196    |   0.0 |  1.51
Other   |            | 0.04201    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564912 ave 564912 max 564912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564912
Ave neighs/atom = 141.228
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 = 293.517439967746, Press = -3.25789322897096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13854.018   -13854.018   -14006.863   -14006.863    295.68899    295.68899    47866.362    47866.362    564.48398    564.48398 
   17000   -13854.345   -13854.345   -14004.306   -14004.306    290.10998    290.10998    47991.553    47991.553   -2800.1434   -2800.1434 
Loop time of 32.3849 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.766     | 31.766     | 31.766     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13487    | 0.13487    | 0.13487    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44221    | 0.44221    | 0.44221    |   0.0 |  1.37
Other   |            | 0.04195    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565100 ave 565100 max 565100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565100
Ave neighs/atom = 141.275
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 = 293.41455719999, Press = -5.52423293800269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13854.345   -13854.345   -14004.306   -14004.306    290.10998    290.10998    47991.553    47991.553   -2800.1434   -2800.1434 
   18000   -13857.082   -13857.082   -14007.122   -14007.122    290.26262    290.26262    47829.724    47829.724    1645.8834    1645.8834 
Loop time of 31.4414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.748 ns/day, 8.734 hours/ns, 31.805 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    | 30.823     | 30.823     | 30.823     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13512    | 0.13512    | 0.13512    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44096    | 0.44096    | 0.44096    |   0.0 |  1.40
Other   |            | 0.04273    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564218 ave 564218 max 564218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564218
Ave neighs/atom = 141.054
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 = 293.372071873287, Press = 0.616956622389407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13857.082   -13857.082   -14007.122   -14007.122    290.26262    290.26262    47829.724    47829.724    1645.8834    1645.8834 
   19000   -13856.309   -13856.309   -14004.548   -14004.548    286.77843    286.77843    47909.796    47909.796   -491.19248   -491.19248 
Loop time of 32.3987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.667 ns/day, 9.000 hours/ns, 30.865 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.74      | 31.74      | 31.74      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11463    | 0.11463    | 0.11463    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4928     | 0.4928     | 0.4928     |   0.0 |  1.52
Other   |            | 0.05135    |            |       |  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:  565036 ave 565036 max 565036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565036
Ave neighs/atom = 141.259
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 = 293.263112428348, Press = -4.76930643627171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13856.309   -13856.309   -14004.548   -14004.548    286.77843    286.77843    47909.796    47909.796   -491.19248   -491.19248 
   20000   -13857.829   -13857.829   -14010.143   -14010.143    294.66098    294.66098    47871.406    47871.406    146.78641    146.78641 
Loop time of 31.8673 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.852 hours/ns, 31.380 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.268     | 31.268     | 31.268     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12458    | 0.12458    | 0.12458    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39244    | 0.39244    | 0.39244    |   0.0 |  1.23
Other   |            | 0.08199    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  564586 ave 564586 max 564586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564586
Ave neighs/atom = 141.147
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 = 293.287081981435, Press = -0.707706235343002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13857.829   -13857.829   -14010.143   -14010.143    294.66098    294.66098    47871.406    47871.406    146.78641    146.78641 
   21000   -13852.723   -13852.723    -14004.03    -14004.03    292.71311    292.71311    47916.113    47916.113   -520.93484   -520.93484 
Loop time of 32.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.665 ns/day, 9.004 hours/ns, 30.850 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.643     | 31.643     | 31.643     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1741     | 0.1741     | 0.1741     |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46565    | 0.46565    | 0.46565    |   0.0 |  1.44
Other   |            | 0.1322     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  564620 ave 564620 max 564620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564620
Ave neighs/atom = 141.155
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 = 293.170661903495, Press = -3.89636206595907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13852.723   -13852.723    -14004.03    -14004.03    292.71311    292.71311    47916.113    47916.113   -520.93484   -520.93484 
   22000   -13856.525   -13856.525   -14005.626   -14005.626    288.44551    288.44551    47870.614    47870.614    593.39561    593.39561 
Loop time of 30.9638 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.601 hours/ns, 32.296 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    | 30.467     | 30.467     | 30.467     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11451    | 0.11451    | 0.11451    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36049    | 0.36049    | 0.36049    |   0.0 |  1.16
Other   |            | 0.02171    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564566 ave 564566 max 564566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564566
Ave neighs/atom = 141.142
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 = 293.108301999969, Press = 2.0233074753836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13856.525   -13856.525   -14005.626   -14005.626    288.44551    288.44551    47870.614    47870.614    593.39561    593.39561 
   23000    -13850.57    -13850.57   -14003.995   -14003.995    296.81189    296.81189    47885.969    47885.969    434.79239    434.79239 
Loop time of 32.2865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.676 ns/day, 8.968 hours/ns, 30.973 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.548     | 31.548     | 31.548     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17461    | 0.17461    | 0.17461    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50198    | 0.50198    | 0.50198    |   0.0 |  1.55
Other   |            | 0.06206    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564940 ave 564940 max 564940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564940
Ave neighs/atom = 141.235
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 = 293.07785857692, Press = -5.42418165153747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13850.57    -13850.57   -14003.995   -14003.995    296.81189    296.81189    47885.969    47885.969    434.79239    434.79239 
   24000    -13854.53    -13854.53   -14004.326   -14004.326     289.7896     289.7896    47917.435    47917.435   -634.36204   -634.36204 
Loop time of 31.7197 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.724 ns/day, 8.811 hours/ns, 31.526 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.091     | 31.091     | 31.091     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11472    | 0.11472    | 0.11472    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47241    | 0.47241    | 0.47241    |   0.0 |  1.49
Other   |            | 0.04197    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565042 ave 565042 max 565042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565042
Ave neighs/atom = 141.261
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 = 293.083326620743, Press = 0.228681598740517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13854.53    -13854.53   -14004.326   -14004.326     289.7896     289.7896    47917.435    47917.435   -634.36204   -634.36204 
   25000   -13855.484   -13855.484   -14008.414   -14008.414    295.85322    295.85322    47858.955    47858.955    708.07456    708.07456 
Loop time of 31.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.728 ns/day, 8.799 hours/ns, 31.571 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.836     | 30.836     | 30.836     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15493    | 0.15493    | 0.15493    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.64196    | 0.64196    | 0.64196    |   0.0 |  2.03
Other   |            | 0.04227    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564844 ave 564844 max 564844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564844
Ave neighs/atom = 141.211
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 = 293.115239275102, Press = -2.37310900080093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13855.484   -13855.484   -14008.414   -14008.414    295.85322    295.85322    47858.955    47858.955    708.07456    708.07456 
   26000   -13853.553   -13853.553   -14003.448   -14003.448    289.98245    289.98245     47936.53     47936.53    -1140.093    -1140.093 
Loop time of 31.5046 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.751 hours/ns, 31.741 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.794     | 30.794     | 30.794     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18502    | 0.18502    | 0.18502    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48305    | 0.48305    | 0.48305    |   0.0 |  1.53
Other   |            | 0.04231    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564842 ave 564842 max 564842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564842
Ave neighs/atom = 141.21
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 = 293.175550039296, Press = -2.07932789820398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13853.553   -13853.553   -14003.448   -14003.448    289.98245    289.98245     47936.53     47936.53    -1140.093    -1140.093 
   27000   -13854.932   -13854.932   -14005.926   -14005.926     292.1081     292.1081     47841.79     47841.79    1459.6901    1459.6901 
Loop time of 30.8208 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.803 ns/day, 8.561 hours/ns, 32.446 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.115     | 30.115     | 30.115     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15208    | 0.15208    | 0.15208    |   0.0 |  0.49
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.47201    | 0.47201    | 0.47201    |   0.0 |  1.53
Other   |            | 0.08199    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564866 ave 564866 max 564866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564866
Ave neighs/atom = 141.216
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 = 293.094974536941, Press = -0.441142736697477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13854.932   -13854.932   -14005.926   -14005.926     292.1081     292.1081     47841.79     47841.79    1459.6901    1459.6901 
   28000   -13855.512   -13855.512   -14006.078   -14006.078    291.28092    291.28092    47911.961    47911.961   -707.47281   -707.47281 
Loop time of 30.5723 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.826 ns/day, 8.492 hours/ns, 32.709 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.959     | 29.959     | 29.959     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13472    | 0.13472    | 0.13472    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39639    | 0.39639    | 0.39639    |   0.0 |  1.30
Other   |            | 0.08195    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  565044 ave 565044 max 565044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565044
Ave neighs/atom = 141.261
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 = 293.077865375736, Press = -3.0800598971323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13855.512   -13855.512   -14006.078   -14006.078    291.28092    291.28092    47911.961    47911.961   -707.47281   -707.47281 
   29000   -13850.788   -13850.788   -14007.217   -14007.217    302.62256    302.62256    47904.043    47904.043   -424.08435   -424.08435 
Loop time of 30.9735 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.604 hours/ns, 32.286 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.365     | 30.365     | 30.365     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43188    | 0.43188    | 0.43188    |   0.0 |  1.39
Other   |            | 0.04186    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564852 ave 564852 max 564852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564852
Ave neighs/atom = 141.213
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 = 293.071826765614, Press = 0.854919862998235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13850.788   -13850.788   -14007.217   -14007.217    302.62256    302.62256    47904.043    47904.043   -424.08435   -424.08435 
   30000    -13853.91    -13853.91   -14004.983   -14004.983    292.25967    292.25967    47888.922    47888.922    169.26041    169.26041 
Loop time of 30.5048 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.474 hours/ns, 32.782 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.836     | 29.836     | 29.836     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22444    | 0.22444    | 0.22444    |   0.0 |  0.74
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38211    | 0.38211    | 0.38211    |   0.0 |  1.25
Other   |            | 0.06199    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564760 ave 564760 max 564760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564760
Ave neighs/atom = 141.19
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 = 293.058804966934, Press = -1.83978655669144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13853.91    -13853.91   -14004.983   -14004.983    292.25967    292.25967    47888.922    47888.922    169.26041    169.26041 
   31000   -13857.357   -13857.357   -14009.204   -14009.204    293.75853    293.75853    47886.764    47886.764   -193.39923   -193.39923 
Loop time of 30.2041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.861 ns/day, 8.390 hours/ns, 33.108 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    | 29.393     | 29.393     | 29.393     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15599    | 0.15599    | 0.15599    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57306    | 0.57306    | 0.57306    |   0.0 |  1.90
Other   |            | 0.08211    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565006 ave 565006 max 565006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565006
Ave neighs/atom = 141.251
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 = 293.014977381383, Press = -1.23350241059416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13857.357   -13857.357   -14009.204   -14009.204    293.75853    293.75853    47886.764    47886.764   -193.39923   -193.39923 
   32000   -13853.165   -13853.165   -14004.571   -14004.571    292.90624    292.90624    47898.334    47898.334   -114.37942   -114.37942 
Loop time of 29.2198 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.957 ns/day, 8.117 hours/ns, 34.223 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.74      | 28.74      | 28.74      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1144     | 0.1144     | 0.1144     |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3233     | 0.3233     | 0.3233     |   0.0 |  1.11
Other   |            | 0.04243    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564756 ave 564756 max 564756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564756
Ave neighs/atom = 141.189
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 = 292.971942178075, Press = -1.17732045126117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13853.165   -13853.165   -14004.571   -14004.571    292.90624    292.90624    47898.334    47898.334   -114.37942   -114.37942 
   33000   -13861.042   -13861.042   -14007.118   -14007.118    282.59356    282.59356    47876.883    47876.883     164.3735     164.3735 
Loop time of 27.5173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.644 hours/ns, 36.341 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    | 26.938     | 26.938     | 26.938     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094016   | 0.094016   | 0.094016   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42981    | 0.42981    | 0.42981    |   0.0 |  1.56
Other   |            | 0.0557     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565146 ave 565146 max 565146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565146
Ave neighs/atom = 141.286
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 = 292.935099720121, Press = -0.626273210103213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13861.042   -13861.042   -14007.118   -14007.118    282.59356    282.59356    47876.883    47876.883     164.3735     164.3735 
   34000   -13848.826   -13848.826   -14006.139   -14006.139    304.33432    304.33432    47872.181    47872.181    723.81743    723.81743 
Loop time of 28.4213 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.895 hours/ns, 35.185 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.891     | 27.891     | 27.891     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09513    | 0.09513    | 0.09513    |   0.0 |  0.33
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.39271    | 0.39271    | 0.39271    |   0.0 |  1.38
Other   |            | 0.04209    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  564848 ave 564848 max 564848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564848
Ave neighs/atom = 141.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.930447499424, Press = -2.40523403773292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13848.826   -13848.826   -14006.139   -14006.139    304.33432    304.33432    47872.181    47872.181    723.81743    723.81743 
   35000   -13854.774   -13854.774   -14004.888   -14004.888    290.40511    290.40511    47948.029    47948.029    -1568.465    -1568.465 
Loop time of 28.8281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 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    | 28.33      | 28.33      | 28.33      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094564   | 0.094564   | 0.094564   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3612     | 0.3612     | 0.3612     |   0.0 |  1.25
Other   |            | 0.04203    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564970 ave 564970 max 564970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564970
Ave neighs/atom = 141.243
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 = 292.94834475456, Press = -0.831805309583437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13854.774   -13854.774   -14004.888   -14004.888    290.40511    290.40511    47948.029    47948.029    -1568.465    -1568.465 
   36000   -13855.173   -13855.173   -14006.641   -14006.641     293.0245     293.0245    47817.896    47817.896    2026.1022    2026.1022 
Loop time of 29.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.891 ns/day, 8.302 hours/ns, 33.459 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    | 29.278     | 29.278     | 29.278     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.155      | 0.155      | 0.155      |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41214    | 0.41214    | 0.41214    |   0.0 |  1.38
Other   |            | 0.04167    |            |       |  0.14

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:  564426 ave 564426 max 564426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564426
Ave neighs/atom = 141.107
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 = 292.946161010672, Press = -0.748848397745891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13855.173   -13855.173   -14006.641   -14006.641     293.0245     293.0245    47817.896    47817.896    2026.1022    2026.1022 
   37000   -13854.693   -13854.693   -14005.692   -14005.692    292.11787    292.11787    47924.057    47924.057   -1003.5809   -1003.5809 
Loop time of 28.5722 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.024 ns/day, 7.937 hours/ns, 34.999 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.104     | 28.104     | 28.104     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29209    | 0.29209    | 0.29209    |   0.0 |  1.02
Other   |            | 0.06223    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565606 ave 565606 max 565606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565606
Ave neighs/atom = 141.401
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 = 292.999915530732, Press = -1.52038757880859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13854.693   -13854.693   -14005.692   -14005.692    292.11787    292.11787    47924.057    47924.057   -1003.5809   -1003.5809 
   38000   -13852.333   -13852.333   -14006.171   -14006.171    297.61172    297.61172    47892.556    47892.556    -37.24831    -37.24831 
Loop time of 28.2941 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.859 hours/ns, 35.343 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    | 27.642     | 27.642     | 27.642     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12738    | 0.12738    | 0.12738    |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40245    | 0.40245    | 0.40245    |   0.0 |  1.42
Other   |            | 0.1219     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564752 ave 564752 max 564752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564752
Ave neighs/atom = 141.188
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
47892.1985743513

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0