# 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 4.080000005662441*${_u_distance}
variable latticeconst_converted equal 4.080000005662441*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000566244
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494957 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3122827778    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3122827778*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3122827778 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11258.806   -11258.806       -11400       -11400       273.15       273.15    67917.312    67917.312    2220.5236    2220.5236 
    1000   -11139.423   -11139.423   -11281.251   -11281.251    274.37423    274.37423    68422.605    68422.605    1318.0698    1318.0698 
Loop time of 304.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.621 hours/ns, 3.283 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.53     | 303.53     | 303.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22275    | 0.22275    | 0.22275    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.79961    | 0.79961    | 0.79961    |   0.0 |  0.26
Other   |            | 0.08098    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11139.423   -11139.423   -11281.251   -11281.251    274.37423    274.37423    68422.605    68422.605    1318.0698    1318.0698 
    2000    -11131.72    -11131.72   -11275.112   -11275.112    277.40081    277.40081    68518.666    68518.666   -43.533549   -43.533549 
Loop time of 299.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.289 ns/day, 83.170 hours/ns, 3.340 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 298.45     | 298.45     | 298.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1669     | 0.1669     | 0.1669     |   0.0 |  0.06
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.77336    | 0.77336    | 0.77336    |   0.0 |  0.26
Other   |            | 0.0208     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7180 ave 7180 max 7180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274735 ave 274735 max 274735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549470 ave 549470 max 549470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549470
Ave neighs/atom = 137.368
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11131.72    -11131.72   -11275.112   -11275.112    277.40081    277.40081    68518.666    68518.666   -43.533549   -43.533549 
    3000   -11137.127   -11137.127    -11277.54    -11277.54    271.63813    271.63813    68543.518    68543.518   -508.68737   -508.68737 
Loop time of 244.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.354 ns/day, 67.877 hours/ns, 4.092 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.64     | 243.64     | 243.64     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1659     | 0.1659     | 0.1659     |   0.0 |  0.07
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.47929    | 0.47929    | 0.47929    |   0.0 |  0.20
Other   |            | 0.07044    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7039 ave 7039 max 7039 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274562 ave 274562 max 274562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549124 ave 549124 max 549124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549124
Ave neighs/atom = 137.281
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11137.127   -11137.127    -11277.54    -11277.54    271.63813    271.63813    68543.518    68543.518   -508.68737   -508.68737 
    4000   -11139.411   -11139.411   -11278.584   -11278.584     269.2398     269.2398    68526.023    68526.023   -373.61183   -373.61183 
Loop time of 200.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.791 hours/ns, 4.979 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    | 200.25     | 200.25     | 200.25     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14645    | 0.14645    | 0.14645    |   0.0 |  0.07
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40862    | 0.40862    | 0.40862    |   0.0 |  0.20
Other   |            | 0.0405     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7164 ave 7164 max 7164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274531 ave 274531 max 274531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549062 ave 549062 max 549062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549062
Ave neighs/atom = 137.266
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11139.411   -11139.411   -11278.584   -11278.584     269.2398     269.2398    68526.023    68526.023   -373.61183   -373.61183 
    5000   -11135.528   -11135.528   -11278.915   -11278.915    277.39118    277.39118    68461.482    68461.482    782.69813    782.69813 
Loop time of 181.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.354 hours/ns, 5.517 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    | 180.61     | 180.61     | 180.61     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066567   | 0.066567   | 0.066567   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5805     | 0.5805     | 0.5805     |   0.0 |  0.32
Other   |            | 0.02042    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7235 ave 7235 max 7235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274601 ave 274601 max 274601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549202 ave 549202 max 549202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549202
Ave neighs/atom = 137.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 276.773202950709, Press = -131.414305474215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11135.528   -11135.528   -11278.915   -11278.915    277.39118    277.39118    68461.482    68461.482    782.69813    782.69813 
    6000   -11133.711   -11133.711   -11276.699   -11276.699     276.6199     276.6199    68427.845    68427.845    1277.7367    1277.7367 
Loop time of 167.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.451 hours/ns, 5.980 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.7      | 166.7      | 166.7      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10611    | 0.10611    | 0.10611    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39302    | 0.39302    | 0.39302    |   0.0 |  0.24
Other   |            | 0.02025    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7245 ave 7245 max 7245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274714 ave 274714 max 274714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549428 ave 549428 max 549428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549428
Ave neighs/atom = 137.357
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 = 273.15641662977, Press = 4.93988605541942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11133.711   -11133.711   -11276.699   -11276.699     276.6199     276.6199    68427.845    68427.845    1277.7367    1277.7367 
    7000   -11137.303   -11137.303   -11278.245   -11278.245    272.66063    272.66063    68449.114    68449.114    741.13741    741.13741 
Loop time of 162.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.095 hours/ns, 6.160 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.85     | 161.85     | 161.85     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066423   | 0.066423   | 0.066423   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40477    | 0.40477    | 0.40477    |   0.0 |  0.25
Other   |            | 0.02034    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7250 ave 7250 max 7250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274652 ave 274652 max 274652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549304 ave 549304 max 549304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549304
Ave neighs/atom = 137.326
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 = 273.085944039325, Press = -6.6341603908415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11137.303   -11137.303   -11278.245   -11278.245    272.66063    272.66063    68449.114    68449.114    741.13741    741.13741 
    8000   -11138.246   -11138.246   -11277.958   -11277.958    270.28241    270.28241    68491.637    68491.637    133.85699    133.85699 
Loop time of 155.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.556 ns/day, 43.152 hours/ns, 6.437 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.9      | 154.9      | 154.9      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045649   | 0.045649   | 0.045649   |   0.0 |  0.03
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37656    | 0.37656    | 0.37656    |   0.0 |  0.24
Other   |            | 0.02036    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7116 ave 7116 max 7116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274675 ave 274675 max 274675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549350 ave 549350 max 549350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549350
Ave neighs/atom = 137.338
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 = 273.167071498496, Press = -16.15872766848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11138.246   -11138.246   -11277.958   -11277.958    270.28241    270.28241    68491.637    68491.637    133.85699    133.85699 
    9000   -11138.497   -11138.497   -11276.306   -11276.306    266.60227    266.60227    68545.113    68545.113   -630.39389   -630.39389 
Loop time of 253.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.379 hours/ns, 3.947 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.69     | 252.69     | 252.69     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16648    | 0.16648    | 0.16648    |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44995    | 0.44995    | 0.44995    |   0.0 |  0.18
Other   |            | 0.06051    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7092 ave 7092 max 7092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274547 ave 274547 max 274547 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549094 ave 549094 max 549094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549094
Ave neighs/atom = 137.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.275382591293, Press = -9.03956526452711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11138.497   -11138.497   -11276.306   -11276.306    266.60227    266.60227    68545.113    68545.113   -630.39389   -630.39389 
   10000   -11136.395   -11136.395   -11276.762   -11276.762    271.54856    271.54856    68564.451    68564.451   -907.06135   -907.06135 
Loop time of 253.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.467 hours/ns, 3.942 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.89     | 252.89     | 252.89     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19151    | 0.19151    | 0.19151    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55045    | 0.55045    | 0.55045    |   0.0 |  0.22
Other   |            | 0.05099    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7123 ave 7123 max 7123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274547 ave 274547 max 274547 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549094 ave 549094 max 549094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549094
Ave neighs/atom = 137.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.602299864536, Press = -4.09799954379335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11136.395   -11136.395   -11276.762   -11276.762    271.54856    271.54856    68564.451    68564.451   -907.06135   -907.06135 
   11000   -11132.011   -11132.011   -11273.573   -11273.573    273.86236    273.86236    68530.659    68530.659   -306.34964   -306.34964 
Loop time of 234.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.249 hours/ns, 4.257 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.06     | 234.06     | 234.06     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22409    | 0.22409    | 0.22409    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51483    | 0.51483    | 0.51483    |   0.0 |  0.22
Other   |            | 0.1011     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7149 ave 7149 max 7149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274490 ave 274490 max 274490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548980 ave 548980 max 548980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548980
Ave neighs/atom = 137.245
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 = 273.664261096496, Press = -2.51235153490874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11132.011   -11132.011   -11273.573   -11273.573    273.86236    273.86236    68530.659    68530.659   -306.34964   -306.34964 
   12000   -11138.372   -11138.372   -11280.596   -11280.596    275.14227    275.14227    68525.865    68525.865   -152.95841   -152.95841 
Loop time of 231.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.411 hours/ns, 4.313 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.15     | 231.15     | 231.15     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18822    | 0.18822    | 0.18822    |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47137    | 0.47137    | 0.47137    |   0.0 |  0.20
Other   |            | 0.07085    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7216 ave 7216 max 7216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274504 ave 274504 max 274504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549008 ave 549008 max 549008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549008
Ave neighs/atom = 137.252
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 = 273.723097700158, Press = -1.51714896998376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11138.372   -11138.372   -11280.596   -11280.596    275.14227    275.14227    68525.865    68525.865   -152.95841   -152.95841 
   13000   -11135.771   -11135.771   -11276.806   -11276.806    272.84144    272.84144     68603.27     68603.27   -1236.8753   -1236.8753 
Loop time of 188.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.340 hours/ns, 5.307 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.91     | 187.91     | 187.91     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10613    | 0.10613    | 0.10613    |   0.0 |  0.06
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35128    | 0.35128    | 0.35128    |   0.0 |  0.19
Other   |            | 0.06097    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7268 ave 7268 max 7268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274505 ave 274505 max 274505 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549010 ave 549010 max 549010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549010
Ave neighs/atom = 137.252
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 = 273.755178582674, Press = -1.25679104777681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11135.771   -11135.771   -11276.806   -11276.806    272.84144    272.84144     68603.27     68603.27   -1236.8753   -1236.8753 
   14000   -11136.091   -11136.091   -11279.422   -11279.422    277.28379    277.28379    68583.092    68583.092    -1106.422    -1106.422 
Loop time of 160.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.537 ns/day, 44.707 hours/ns, 6.213 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.38     | 160.38     | 160.38     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18654    | 0.18654    | 0.18654    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35845    | 0.35845    | 0.35845    |   0.0 |  0.22
Other   |            | 0.02075    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7040 ave 7040 max 7040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274463 ave 274463 max 274463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548926 ave 548926 max 548926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548926
Ave neighs/atom = 137.232
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 = 273.563963875037, Press = 1.93075450653251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11136.091   -11136.091   -11279.422   -11279.422    277.28379    277.28379    68583.092    68583.092    -1106.422    -1106.422 
   15000   -11141.585   -11141.585   -11278.301   -11278.301     264.4851     264.4851     68475.33     68475.33    384.79945    384.79945 
Loop time of 164.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.618 hours/ns, 6.089 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.64     | 163.64     | 163.64     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066969   | 0.066969   | 0.066969   |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4599     | 0.4599     | 0.4599     |   0.0 |  0.28
Other   |            | 0.05931    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7061 ave 7061 max 7061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274465 ave 274465 max 274465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548930 ave 548930 max 548930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548930
Ave neighs/atom = 137.232
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 = 273.497144471148, Press = 0.690080063528509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11141.585   -11141.585   -11278.301   -11278.301     264.4851     264.4851     68475.33     68475.33    384.79945    384.79945 
   16000       -11136       -11136   -11278.595   -11278.595    275.86139    275.86139    68472.639    68472.639    520.44587    520.44587 
Loop time of 166.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.306 hours/ns, 5.999 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.21     | 166.21     | 166.21     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067808   | 0.067808   | 0.067808   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32077    | 0.32077    | 0.32077    |   0.0 |  0.19
Other   |            | 0.09886    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7126 ave 7126 max 7126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274648 ave 274648 max 274648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549296 ave 549296 max 549296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549296
Ave neighs/atom = 137.324
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 = 273.386863430447, Press = 0.493515333276434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000       -11136       -11136   -11278.595   -11278.595    275.86139    275.86139    68472.639    68472.639    520.44587    520.44587 
   17000   -11136.109   -11136.109   -11277.701   -11277.701    273.91777    273.91777    68484.498    68484.498    357.48588    357.48588 
Loop time of 183.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.472 ns/day, 50.852 hours/ns, 5.462 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.59     | 182.59     | 182.59     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088259   | 0.088259   | 0.088259   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37161    | 0.37161    | 0.37161    |   0.0 |  0.20
Other   |            | 0.02095    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7186 ave 7186 max 7186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274668 ave 274668 max 274668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549336 ave 549336 max 549336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549336
Ave neighs/atom = 137.334
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 = 273.28761277992, Press = -0.395343284082038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11136.109   -11136.109   -11277.701   -11277.701    273.91777    273.91777    68484.498    68484.498    357.48588    357.48588 
   18000   -11139.488   -11139.488   -11279.361   -11279.361    270.59366    270.59366    68570.909    68570.909   -861.87087   -861.87087 
Loop time of 183.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.985 hours/ns, 5.448 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    | 182.96     | 182.96     | 182.96     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069006   | 0.069006   | 0.069006   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47403    | 0.47403    | 0.47403    |   0.0 |  0.26
Other   |            | 0.0412     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7270 ave 7270 max 7270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274644 ave 274644 max 274644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549288 ave 549288 max 549288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549288
Ave neighs/atom = 137.322
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 = 273.209482103929, Press = 0.533649943925702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11139.488   -11139.488   -11279.361   -11279.361    270.59366    270.59366    68570.909    68570.909   -861.87087   -861.87087 
   19000   -11137.002   -11137.002   -11277.955   -11277.955    272.68176    272.68176    68502.191    68502.191    12.219059    12.219059 
Loop time of 167.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.515 ns/day, 46.646 hours/ns, 5.955 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.39     | 167.39     | 167.39     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17806    | 0.17806    | 0.17806    |   0.0 |  0.11
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33424    | 0.33424    | 0.33424    |   0.0 |  0.20
Other   |            | 0.02091    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7153 ave 7153 max 7153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274495 ave 274495 max 274495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548990 ave 548990 max 548990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548990
Ave neighs/atom = 137.248
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 = 273.299276205346, Press = 1.78272640536595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11137.002   -11137.002   -11277.955   -11277.955    272.68176    272.68176    68502.191    68502.191    12.219059    12.219059 
   20000   -11132.359   -11132.359   -11277.224   -11277.224     280.2528     280.2528    68445.878    68445.878    940.55499    940.55499 
Loop time of 167.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.553 hours/ns, 5.967 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.02     | 167.02     | 167.02     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097781   | 0.097781   | 0.097781   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41348    | 0.41348    | 0.41348    |   0.0 |  0.25
Other   |            | 0.06104    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7131 ave 7131 max 7131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274617 ave 274617 max 274617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549234 ave 549234 max 549234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549234
Ave neighs/atom = 137.309
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 = 273.364222762421, Press = 2.92767048174263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11132.359   -11132.359   -11277.224   -11277.224     280.2528     280.2528    68445.878    68445.878    940.55499    940.55499 
   21000    -11138.28    -11138.28   -11279.165   -11279.165    272.55143    272.55143     68423.37     68423.37    1264.0194    1264.0194 
Loop time of 166.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.160 hours/ns, 6.018 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.69     | 165.69     | 165.69     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088965   | 0.088965   | 0.088965   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35203    | 0.35203    | 0.35203    |   0.0 |  0.21
Other   |            | 0.04095    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7124 ave 7124 max 7124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274638 ave 274638 max 274638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549276 ave 549276 max 549276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549276
Ave neighs/atom = 137.319
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 = 273.423781597785, Press = -0.34085461901797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -11138.28    -11138.28   -11279.165   -11279.165    272.55143    272.55143     68423.37     68423.37    1264.0194    1264.0194 
   22000   -11137.385   -11137.385   -11279.169   -11279.169    274.29098    274.29098    68516.298    68516.298   -116.57849   -116.57849 
Loop time of 149.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.579 ns/day, 41.422 hours/ns, 6.706 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.48     | 148.48     | 148.48     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12819    | 0.12819    | 0.12819    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44658    | 0.44658    | 0.44658    |   0.0 |  0.30
Other   |            | 0.06124    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7118 ave 7118 max 7118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274716 ave 274716 max 274716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549432 ave 549432 max 549432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549432
Ave neighs/atom = 137.358
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 = 273.41457778396, Press = -1.18456993257987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11137.385   -11137.385   -11279.169   -11279.169    274.29098    274.29098    68516.298    68516.298   -116.57849   -116.57849 
   23000   -11133.032   -11133.032    -11276.26    -11276.26    277.08374    277.08374    68577.761    68577.761    -1037.136    -1037.136 
Loop time of 115.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.202 hours/ns, 8.626 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.62     | 115.62     | 115.62     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049368   | 0.049368   | 0.049368   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23397    | 0.23397    | 0.23397    |   0.0 |  0.20
Other   |            | 0.02161    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7137 ave 7137 max 7137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274553 ave 274553 max 274553 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549106 ave 549106 max 549106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549106
Ave neighs/atom = 137.276
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 = 273.469560456343, Press = -1.06212483560298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11133.032   -11133.032    -11276.26    -11276.26    277.08374    277.08374    68577.761    68577.761    -1037.136    -1037.136 
   24000   -11134.468   -11134.468   -11278.117   -11278.117     277.8987     277.8987    68611.167    68611.167    -1338.509    -1338.509 
Loop time of 98.6838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.876 ns/day, 27.412 hours/ns, 10.133 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.403     | 98.403     | 98.403     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048315   | 0.048315   | 0.048315   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21166    | 0.21166    | 0.21166    |   0.0 |  0.21
Other   |            | 0.02103    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7132 ave 7132 max 7132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274476 ave 274476 max 274476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548952 ave 548952 max 548952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548952
Ave neighs/atom = 137.238
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 = 273.421568823735, Press = 0.100736261608398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11134.468   -11134.468   -11278.117   -11278.117     277.8987     277.8987    68611.167    68611.167    -1338.509    -1338.509 
   25000    -11134.05    -11134.05   -11276.477   -11276.477    275.53463    275.53463    68551.676    68551.676   -469.58349   -469.58349 
Loop time of 110.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.558 hours/ns, 9.090 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.73     | 109.73     | 109.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04777    | 0.04777    | 0.04777    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21125    | 0.21125    | 0.21125    |   0.0 |  0.19
Other   |            | 0.0211     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7152 ave 7152 max 7152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274402 ave 274402 max 274402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548804 ave 548804 max 548804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548804
Ave neighs/atom = 137.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.353852555211, Press = 0.858857211361867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -11134.05    -11134.05   -11276.477   -11276.477    275.53463    275.53463    68551.676    68551.676   -469.58349   -469.58349 
   26000   -11137.144   -11137.144   -11278.622   -11278.622    273.69876    273.69876    68441.467    68441.467    1065.2668    1065.2668 
Loop time of 107.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.919 hours/ns, 9.284 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.35     | 107.35     | 107.35     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067744   | 0.067744   | 0.067744   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27141    | 0.27141    | 0.27141    |   0.0 |  0.25
Other   |            | 0.02109    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7147 ave 7147 max 7147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274502 ave 274502 max 274502 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549004 ave 549004 max 549004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549004
Ave neighs/atom = 137.251
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 = 273.369806446169, Press = 0.401706509330469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11137.144   -11137.144   -11278.622   -11278.622    273.69876    273.69876    68441.467    68441.467    1065.2668    1065.2668 
   27000   -11139.935   -11139.935   -11278.989   -11278.989    269.01028    269.01028    68387.231    68387.231    1721.1631    1721.1631 
Loop time of 114.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.772 hours/ns, 8.743 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.04     | 114.04     | 114.04     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06725    | 0.06725    | 0.06725    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25061    | 0.25061    | 0.25061    |   0.0 |  0.22
Other   |            | 0.02069    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7134 ave 7134 max 7134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274640 ave 274640 max 274640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549280 ave 549280 max 549280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549280
Ave neighs/atom = 137.32
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 = 273.37995082695, Press = -0.0205142412299022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11139.935   -11139.935   -11278.989   -11278.989    269.01028    269.01028    68387.231    68387.231    1721.1631    1721.1631 
   28000   -11136.078   -11136.078   -11277.316   -11277.316    273.23473    273.23473    68477.049    68477.049    285.90904    285.90904 
Loop time of 159.791 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.386 hours/ns, 6.258 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.38     | 159.38     | 159.38     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26504    | 0.26504    | 0.26504    |   0.0 |  0.17
Other   |            | 0.02058    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7178 ave 7178 max 7178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274837 ave 274837 max 274837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549674 ave 549674 max 549674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549674
Ave neighs/atom = 137.418
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 = 273.345289680916, Press = -1.0423589302549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11136.078   -11136.078   -11277.316   -11277.316    273.23473    273.23473    68477.049    68477.049    285.90904    285.90904 
   29000   -11138.768   -11138.768   -11276.281   -11276.281    266.02915    266.02915    68513.979    68513.979   -217.67346   -217.67346 
Loop time of 150.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.723 hours/ns, 6.658 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.76     | 149.76     | 149.76     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10155    | 0.10155    | 0.10155    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29813    | 0.29813    | 0.29813    |   0.0 |  0.20
Other   |            | 0.04089    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7159 ave 7159 max 7159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274661 ave 274661 max 274661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549322 ave 549322 max 549322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549322
Ave neighs/atom = 137.331
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 = 273.253597304082, Press = -0.766899658345297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11138.768   -11138.768   -11276.281   -11276.281    266.02915    266.02915    68513.979    68513.979   -217.67346   -217.67346 
   30000   -11137.501   -11137.501   -11277.464   -11277.464     270.7684     270.7684    68467.444    68467.444    487.57363    487.57363 
Loop time of 123.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.290 hours/ns, 8.101 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.11     | 123.11     | 123.11     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10787    | 0.10787    | 0.10787    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20916    | 0.20916    | 0.20916    |   0.0 |  0.17
Other   |            | 0.02071    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7192 ave 7192 max 7192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274526 ave 274526 max 274526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549052 ave 549052 max 549052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549052
Ave neighs/atom = 137.263
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 = 273.257809552428, Press = -0.757804327017595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11137.501   -11137.501   -11277.464   -11277.464     270.7684     270.7684    68467.444    68467.444    487.57363    487.57363 
   31000    -11135.33    -11135.33   -11277.285   -11277.285     274.6227     274.6227    68464.465    68464.465      606.725      606.725 
Loop time of 80.7603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.433 hours/ns, 12.382 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.524     | 80.524     | 80.524     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047051   | 0.047051   | 0.047051   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16889    | 0.16889    | 0.16889    |   0.0 |  0.21
Other   |            | 0.02062    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7164 ave 7164 max 7164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274659 ave 274659 max 274659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549318 ave 549318 max 549318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549318
Ave neighs/atom = 137.329
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 = 273.275010666038, Press = -1.14456567003653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -11135.33    -11135.33   -11277.285   -11277.285     274.6227     274.6227    68464.465    68464.465      606.725      606.725 
   32000   -11134.415   -11134.415   -11275.622   -11275.622    273.17388    273.17388    68535.749    68535.749   -394.24132   -394.24132 
Loop time of 99.1439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.540 hours/ns, 10.086 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.884     | 98.884     | 98.884     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047714   | 0.047714   | 0.047714   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19026    | 0.19026    | 0.19026    |   0.0 |  0.19
Other   |            | 0.02175    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7227 ave 7227 max 7227 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274602 ave 274602 max 274602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549204 ave 549204 max 549204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549204
Ave neighs/atom = 137.301
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 = 273.282326610287, Press = -1.49087734665818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11134.415   -11134.415   -11275.622   -11275.622    273.17388    273.17388    68535.749    68535.749   -394.24132   -394.24132 
   33000   -11138.818   -11138.818   -11278.902   -11278.902    271.00185    271.00185    68552.677    68552.677   -669.32799   -669.32799 
Loop time of 155.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.105 hours/ns, 6.444 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.72     | 154.72     | 154.72     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12809    | 0.12809    | 0.12809    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29023    | 0.29023    | 0.29023    |   0.0 |  0.19
Other   |            | 0.0408     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7234 ave 7234 max 7234 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274470 ave 274470 max 274470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548940 ave 548940 max 548940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548940
Ave neighs/atom = 137.235
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 = 273.263600153827, Press = -0.468029309603118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11138.818   -11138.818   -11278.902   -11278.902    271.00185    271.00185    68552.677    68552.677   -669.32799   -669.32799 
   34000   -11136.074   -11136.074   -11279.143   -11279.143    276.77779    276.77779    68509.774    68509.774   -36.229129   -36.229129 
Loop time of 144.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.129 hours/ns, 6.922 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.09     | 144.09     | 144.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047596   | 0.047596   | 0.047596   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3077     | 0.3077     | 0.3077     |   0.0 |  0.21
Other   |            | 0.02095    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7165 ave 7165 max 7165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274490 ave 274490 max 274490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548980 ave 548980 max 548980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548980
Ave neighs/atom = 137.245
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68509.9735686964

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0