# 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 3.5162327885627747*${_u_distance}
variable latticeconst_converted equal 3.5162327885627747*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51623278856277
Lattice spacing in x,y,z = 3.51623 3.51623 3.51623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1623 35.1623 35.1623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204871 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43474.3260430347    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43474.3260430347*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43474.3260430347 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.9
  ghost atom cutoff = 8.9
  binsize = 4.45, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.527 | 7.527 | 7.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -19374.392   -19374.392   -19505.248   -19505.248       253.15       253.15    43474.326    43474.326    3214.9577    3214.9577 
    1000    -19236.42    -19236.42   -19366.521   -19366.521    251.69048    251.69048    43859.542    43859.542   -2452.6502   -2452.6502 
Loop time of 58.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.486 ns/day, 16.153 hours/ns, 17.196 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.623     | 57.623     | 57.623     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1072     | 0.1072     | 0.1072     |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35929    | 0.35929    | 0.35929    |   0.0 |  0.62
Other   |            | 0.06281    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -19236.42    -19236.42   -19366.521   -19366.521    251.69048    251.69048    43859.542    43859.542   -2452.6502   -2452.6502 
    2000   -19243.986   -19243.986   -19378.425   -19378.425    260.08147    260.08147    43766.271    43766.271    526.86121    526.86121 
Loop time of 64.0628 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 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    | 63.468     | 63.468     | 63.468     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12719    | 0.12719    | 0.12719    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.62
Other   |            | 0.07001    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10665 ave 10665 max 10665 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:  1.03225e+06 ave 1.03225e+06 max 1.03225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1032250
Ave neighs/atom = 258.062
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -19243.986   -19243.986   -19378.425   -19378.425    260.08147    260.08147    43766.271    43766.271    526.86121    526.86121 
    3000   -19242.429   -19242.429   -19374.668   -19374.668     255.8257     255.8257    43782.641    43782.641    66.910681    66.910681 
Loop time of 64.1271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.391     | 63.391     | 63.391     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19766    | 0.19766    | 0.19766    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4555     | 0.4555     | 0.4555     |   0.0 |  0.71
Other   |            | 0.08328    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10689 ave 10689 max 10689 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:  1.03463e+06 ave 1.03463e+06 max 1.03463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034632
Ave neighs/atom = 258.658
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -19242.429   -19242.429   -19374.668   -19374.668     255.8257     255.8257    43782.641    43782.641    66.910681    66.910681 
    4000   -19241.162   -19241.162    -19367.33    -19367.33    244.08142    244.08142    43785.852    43785.852    306.25242    306.25242 
Loop time of 61.8985 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.396 ns/day, 17.194 hours/ns, 16.155 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    | 61.255     | 61.255     | 61.255     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14893    | 0.14893    | 0.14893    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43116    | 0.43116    | 0.43116    |   0.0 |  0.70
Other   |            | 0.0632     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10755 ave 10755 max 10755 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:  1.03343e+06 ave 1.03343e+06 max 1.03343e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033432
Ave neighs/atom = 258.358
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -19241.162   -19241.162    -19367.33    -19367.33    244.08142    244.08142    43785.852    43785.852    306.25242    306.25242 
    5000   -19245.447   -19245.447   -19373.343   -19373.343    247.42315    247.42315    43763.172    43763.172    885.16004    885.16004 
Loop time of 60.4834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.801 hours/ns, 16.533 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    | 59.842     | 59.842     | 59.842     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20739    | 0.20739    | 0.20739    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38141    | 0.38141    | 0.38141    |   0.0 |  0.63
Other   |            | 0.05293    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10673 ave 10673 max 10673 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:  1.03747e+06 ave 1.03747e+06 max 1.03747e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037466
Ave neighs/atom = 259.366
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 = 250.896491610783, Press = 141.29001144166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -19245.447   -19245.447   -19373.343   -19373.343    247.42315    247.42315    43763.172    43763.172    885.16004    885.16004 
    6000   -19240.531   -19240.531   -19371.351   -19371.351    253.08118    253.08118    43809.041    43809.041   -842.36026   -842.36026 
Loop time of 64.1338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.815 hours/ns, 15.592 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.419     | 63.419     | 63.419     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14685    | 0.14685    | 0.14685    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52514    | 0.52514    | 0.52514    |   0.0 |  0.82
Other   |            | 0.04288    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10725 ave 10725 max 10725 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:  1.03561e+06 ave 1.03561e+06 max 1.03561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035612
Ave neighs/atom = 258.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.709947757585, Press = -29.0226520171867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -19240.531   -19240.531   -19371.351   -19371.351    253.08118    253.08118    43809.041    43809.041   -842.36026   -842.36026 
    7000   -19245.483   -19245.483   -19375.212   -19375.212    250.96949    250.96949    43735.033    43735.033    1888.5558    1888.5558 
Loop time of 59.8746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.632 hours/ns, 16.702 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    | 59.203     | 59.203     | 59.203     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1603     | 0.1603     | 0.1603     |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47836    | 0.47836    | 0.47836    |   0.0 |  0.80
Other   |            | 0.03286    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10676 ave 10676 max 10676 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:  1.03354e+06 ave 1.03354e+06 max 1.03354e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033540
Ave neighs/atom = 258.385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993718385889, Press = 15.4873067587807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -19245.483   -19245.483   -19375.212   -19375.212    250.96949    250.96949    43735.033    43735.033    1888.5558    1888.5558 
    8000   -19242.146   -19242.146   -19371.218   -19371.218    249.69846    249.69846     43831.35     43831.35   -1742.0928   -1742.0928 
Loop time of 65.0108 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.059 hours/ns, 15.382 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.242     | 64.242     | 64.242     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26935    | 0.26935    | 0.26935    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45665    | 0.45665    | 0.45665    |   0.0 |  0.70
Other   |            | 0.04295    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10705 ave 10705 max 10705 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:  1.03735e+06 ave 1.03735e+06 max 1.03735e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037352
Ave neighs/atom = 259.338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.855236979557, Press = -8.58594577503661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -19242.146   -19242.146   -19371.218   -19371.218    249.69846    249.69846     43831.35     43831.35   -1742.0928   -1742.0928 
    9000   -19243.737   -19243.737   -19374.037   -19374.037    252.07412    252.07412    43760.397    43760.397    1022.1329    1022.1329 
Loop time of 71.3742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.826 hours/ns, 14.011 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    | 70.695     | 70.695     | 70.695     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13839    | 0.13839    | 0.13839    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49801    | 0.49801    | 0.49801    |   0.0 |  0.70
Other   |            | 0.04274    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10665 ave 10665 max 10665 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:  1.03296e+06 ave 1.03296e+06 max 1.03296e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1032960
Ave neighs/atom = 258.24
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.568298340777, Press = 1.48299340590373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -19243.737   -19243.737   -19374.037   -19374.037    252.07412    252.07412    43760.397    43760.397    1022.1329    1022.1329 
   10000   -19242.696   -19242.696   -19374.359   -19374.359    254.71165    254.71165    43798.011    43798.011   -469.57207   -469.57207 
Loop time of 71.2278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.786 hours/ns, 14.039 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    | 70.291     | 70.291     | 70.291     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29705    | 0.29705    | 0.29705    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57702    | 0.57702    | 0.57702    |   0.0 |  0.81
Other   |            | 0.0629     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10645 ave 10645 max 10645 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:  1.03665e+06 ave 1.03665e+06 max 1.03665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036652
Ave neighs/atom = 259.163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.529580215896, Press = -1.787241527011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -19242.696   -19242.696   -19374.359   -19374.359    254.71165    254.71165    43798.011    43798.011   -469.57207   -469.57207 
   11000   -19242.076   -19242.076   -19371.252   -19371.252    249.89928    249.89928    43785.686    43785.686    175.37017    175.37017 
Loop time of 70.7694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.658 hours/ns, 14.130 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    | 70.013     | 70.013     | 70.013     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20786    | 0.20786    | 0.20786    |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46553    | 0.46553    | 0.46553    |   0.0 |  0.66
Other   |            | 0.08306    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10749 ave 10749 max 10749 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:  1.03342e+06 ave 1.03342e+06 max 1.03342e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033422
Ave neighs/atom = 258.356
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.51673858532, Press = -2.0841700736677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -19242.076   -19242.076   -19371.252   -19371.252    249.89928    249.89928    43785.686    43785.686    175.37017    175.37017 
   12000   -19241.506   -19241.506   -19370.904   -19370.904    250.32876    250.32876    43794.666    43794.666   -270.94043   -270.94043 
Loop time of 70.2573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.230 ns/day, 19.516 hours/ns, 14.233 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.753     | 69.753     | 69.753     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15636    | 0.15636    | 0.15636    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30489    | 0.30489    | 0.30489    |   0.0 |  0.43
Other   |            | 0.04284    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10563 ave 10563 max 10563 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:  1.03517e+06 ave 1.03517e+06 max 1.03517e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035174
Ave neighs/atom = 258.793
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.512577211743, Press = -0.483129895876167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -19241.506   -19241.506   -19370.904   -19370.904    250.32876    250.32876    43794.666    43794.666   -270.94043   -270.94043 
   13000   -19245.275   -19245.275    -19376.34    -19376.34    253.55294    253.55294    43787.376    43787.376   -203.22564   -203.22564 
Loop time of 68.0331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.47      | 67.47      | 67.47      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15662    | 0.15662    | 0.15662    |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32379    | 0.32379    | 0.32379    |   0.0 |  0.48
Other   |            | 0.08288    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10671 ave 10671 max 10671 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:  1.03478e+06 ave 1.03478e+06 max 1.03478e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034776
Ave neighs/atom = 258.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.5889024839, Press = -1.49832010580729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -19245.275   -19245.275    -19376.34    -19376.34    253.55294    253.55294    43787.376    43787.376   -203.22564   -203.22564 
   14000   -19237.032   -19237.032   -19372.421   -19372.421    261.91883    261.91883    43804.047    43804.047   -506.97552   -506.97552 
Loop time of 70.7461 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.652 hours/ns, 14.135 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    | 69.881     | 69.881     | 69.881     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26762    | 0.26762    | 0.26762    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50465    | 0.50465    | 0.50465    |   0.0 |  0.71
Other   |            | 0.09284    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.03299e+06 ave 1.03299e+06 max 1.03299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1032986
Ave neighs/atom = 258.247
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.749063739592, Press = 0.0142528897845586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -19237.032   -19237.032   -19372.421   -19372.421    261.91883    261.91883    43804.047    43804.047   -506.97552   -506.97552 
   15000   -19243.292   -19243.292   -19373.328   -19373.328    251.56466    251.56466    43787.641    43787.641   -34.792377   -34.792377 
Loop time of 69.3127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.247 ns/day, 19.254 hours/ns, 14.427 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    | 68.745     | 68.745     | 68.745     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18639    | 0.18639    | 0.18639    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31904    | 0.31904    | 0.31904    |   0.0 |  0.46
Other   |            | 0.06245    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10694 ave 10694 max 10694 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:  1.0333e+06 ave 1.0333e+06 max 1.0333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033302
Ave neighs/atom = 258.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.883002374494, Press = -0.0254361477990633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -19243.292   -19243.292   -19373.328   -19373.328    251.56466    251.56466    43787.641    43787.641   -34.792377   -34.792377 
   16000   -19242.592   -19242.592   -19374.955   -19374.955    256.06414    256.06414     43791.18     43791.18   -162.67465   -162.67465 
Loop time of 78.7372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.871 hours/ns, 12.700 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.022     | 78.022     | 78.022     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18743    | 0.18743    | 0.18743    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50535    | 0.50535    | 0.50535    |   0.0 |  0.64
Other   |            | 0.02287    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10723 ave 10723 max 10723 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:  1.03444e+06 ave 1.03444e+06 max 1.03444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034436
Ave neighs/atom = 258.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.966773793994, Press = -0.730725720139274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -19242.592   -19242.592   -19374.955   -19374.955    256.06414    256.06414     43791.18     43791.18   -162.67465   -162.67465 
   17000   -19238.431   -19238.431   -19372.496   -19372.496    259.35861    259.35861    43793.295    43793.295   -88.882038   -88.882038 
Loop time of 79.2159 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.004 hours/ns, 12.624 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.446     | 78.446     | 78.446     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23732    | 0.23732    | 0.23732    |   0.0 |  0.30
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40377    | 0.40377    | 0.40377    |   0.0 |  0.51
Other   |            | 0.129      |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10678 ave 10678 max 10678 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:  1.03342e+06 ave 1.03342e+06 max 1.03342e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033416
Ave neighs/atom = 258.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075778837356, Press = 0.363210862584055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -19238.431   -19238.431   -19372.496   -19372.496    259.35861    259.35861    43793.295    43793.295   -88.882038   -88.882038 
   18000   -19244.137   -19244.137   -19376.085   -19376.085    255.26199    255.26199    43779.193    43779.193    75.122961    75.122961 
Loop time of 79.1279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.980 hours/ns, 12.638 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.249     | 78.249     | 78.249     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2781     | 0.2781     | 0.2781     |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55784    | 0.55784    | 0.55784    |   0.0 |  0.70
Other   |            | 0.04316    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10724 ave 10724 max 10724 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:  1.03459e+06 ave 1.03459e+06 max 1.03459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034594
Ave neighs/atom = 258.649
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.08533270095, Press = -1.82669033633301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -19244.137   -19244.137   -19376.085   -19376.085    255.26199    255.26199    43779.193    43779.193    75.122961    75.122961 
   19000    -19243.99    -19243.99   -19375.083   -19375.083    253.60765    253.60765    43781.129    43781.129    162.87772    162.87772 
Loop time of 77.4537 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.515 hours/ns, 12.911 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.77      | 76.77      | 76.77      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17532    | 0.17532    | 0.17532    |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.46504    | 0.46504    | 0.46504    |   0.0 |  0.60
Other   |            | 0.04282    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10639 ave 10639 max 10639 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:  1.03516e+06 ave 1.03516e+06 max 1.03516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035164
Ave neighs/atom = 258.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.066358035419, Press = 1.23605376424846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -19243.99    -19243.99   -19375.083   -19375.083    253.60765    253.60765    43781.129    43781.129    162.87772    162.87772 
   20000   -19243.016   -19243.016   -19373.511   -19373.511    252.45116    252.45116    43803.143    43803.143   -681.30227   -681.30227 
Loop time of 76.0819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.134 hours/ns, 13.144 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.282     | 75.282     | 75.282     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21201    | 0.21201    | 0.21201    |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.4851     | 0.4851     | 0.4851     |   0.0 |  0.64
Other   |            | 0.103      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10745 ave 10745 max 10745 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:  1.03483e+06 ave 1.03483e+06 max 1.03483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034828
Ave neighs/atom = 258.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.957330585122, Press = -4.05740951974073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -19243.016   -19243.016   -19373.511   -19373.511    252.45116    252.45116    43803.143    43803.143   -681.30227   -681.30227 
   21000   -19242.599   -19242.599   -19372.833   -19372.833    251.94724    251.94724    43760.562    43760.562    1108.3236    1108.3236 
Loop time of 75.8014 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.056 hours/ns, 13.192 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.119     | 75.119     | 75.119     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17818    | 0.17818    | 0.17818    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46111    | 0.46111    | 0.46111    |   0.0 |  0.61
Other   |            | 0.04287    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10710 ave 10710 max 10710 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:  1.03312e+06 ave 1.03312e+06 max 1.03312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033122
Ave neighs/atom = 258.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.983873956824, Press = 2.12542533858187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -19242.599   -19242.599   -19372.833   -19372.833    251.94724    251.94724    43760.562    43760.562    1108.3236    1108.3236 
   22000    -19244.44    -19244.44   -19372.872   -19372.872    248.45993    248.45993    43804.874    43804.874   -773.48384   -773.48384 
Loop time of 76.3928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.220 hours/ns, 13.090 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.717     | 75.717     | 75.717     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18083    | 0.18083    | 0.18083    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43169    | 0.43169    | 0.43169    |   0.0 |  0.57
Other   |            | 0.06283    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10705 ave 10705 max 10705 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:  1.036e+06 ave 1.036e+06 max 1.036e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036004
Ave neighs/atom = 259.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890089900161, Press = -2.43465048710142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -19244.44    -19244.44   -19372.872   -19372.872    248.45993    248.45993    43804.874    43804.874   -773.48384   -773.48384 
   23000   -19239.676   -19239.676   -19372.181   -19372.181    256.34016    256.34016    43768.743    43768.743     827.5766     827.5766 
Loop time of 71.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.809 hours/ns, 14.023 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.668     | 70.668     | 70.668     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18765    | 0.18765    | 0.18765    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39903    | 0.39903    | 0.39903    |   0.0 |  0.56
Other   |            | 0.05697    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10709 ave 10709 max 10709 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:  1.03391e+06 ave 1.03391e+06 max 1.03391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033908
Ave neighs/atom = 258.477
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.913493649761, Press = 0.570340295623737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -19239.676   -19239.676   -19372.181   -19372.181    256.34016    256.34016    43768.743    43768.743     827.5766     827.5766 
   24000   -19243.327   -19243.327   -19372.509   -19372.509    249.91065    249.91065     43790.31     43790.31   -125.13394   -125.13394 
Loop time of 70.2876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.524 hours/ns, 14.227 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    | 69.783     | 69.783     | 69.783     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14672    | 0.14672    | 0.14672    |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29539    | 0.29539    | 0.29539    |   0.0 |  0.42
Other   |            | 0.06284    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10649 ave 10649 max 10649 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:  1.03691e+06 ave 1.03691e+06 max 1.03691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036914
Ave neighs/atom = 259.228
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 = 252.982500240814, Press = -1.0605380896946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -19243.327   -19243.327   -19372.509   -19372.509    249.91065    249.91065     43790.31     43790.31   -125.13394   -125.13394 
   25000   -19235.789   -19235.789   -19369.607   -19369.607    258.88111    258.88111    43785.209    43785.209    396.07484    396.07484 
Loop time of 69.3331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.259 hours/ns, 14.423 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    | 68.558     | 68.558     | 68.558     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16757    | 0.16757    | 0.16757    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48476    | 0.48476    | 0.48476    |   0.0 |  0.70
Other   |            | 0.123      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10718 ave 10718 max 10718 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:  1.03427e+06 ave 1.03427e+06 max 1.03427e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034272
Ave neighs/atom = 258.568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43786.7830228138

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0