# 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 3.638568460941315*${_u_distance}
variable latticeconst_converted equal 3.638568460941315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63856846094132
Lattice spacing in x,y,z = 3.63857 3.63857 3.63857
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000370979 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48171.6644157312    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48171.6644157312*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48171.6644157312 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13475.118   -13475.118    -13626.65    -13626.65       293.15       293.15    48171.664    48171.664    3359.8844    3359.8844 
    1000   -13311.194   -13311.194   -13465.616   -13465.616    298.73877    298.73877    48296.086    48296.086    1667.5589    1667.5589 
Loop time of 63.3142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.587 hours/ns, 15.794 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.914     | 62.914     | 62.914     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087413   | 0.087413   | 0.087413   |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26988    | 0.26988    | 0.26988    |   0.0 |  0.43
Other   |            | 0.04263    |            |       |  0.07

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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13311.194   -13311.194   -13465.616   -13465.616    298.73877    298.73877    48296.086    48296.086    1667.5589    1667.5589 
    2000   -13325.578   -13325.578   -13476.586   -13476.586    292.13485    292.13485    48361.261    48361.261   -848.03684   -848.03684 
Loop time of 63.0682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.519 hours/ns, 15.856 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.354     | 62.354     | 62.354     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18877    | 0.18877    | 0.18877    |   0.0 |  0.30
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.44214    | 0.44214    | 0.44214    |   0.0 |  0.70
Other   |            | 0.0829     |            |       |  0.13

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:  1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279328
Ave neighs/atom = 319.832
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13325.578   -13325.578   -13476.586   -13476.586    292.13485    292.13485    48361.261    48361.261   -848.03684   -848.03684 
    3000    -13315.58    -13315.58   -13467.569   -13467.569    294.03211    294.03211    48322.554    48322.554    521.41479    521.41479 
Loop time of 64.3394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.872 hours/ns, 15.543 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.589     | 63.589     | 63.589     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23924    | 0.23924    | 0.23924    |   0.0 |  0.37
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46841    | 0.46841    | 0.46841    |   0.0 |  0.73
Other   |            | 0.04292    |            |       |  0.07

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:  1.27942e+06 ave 1.27942e+06 max 1.27942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279424
Ave neighs/atom = 319.856
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13315.58    -13315.58   -13467.569   -13467.569    294.03211    294.03211    48322.554    48322.554    521.41479    521.41479 
    4000   -13320.271   -13320.271   -13472.844   -13472.844    295.16242    295.16242    48276.518    48276.518    1633.8679    1633.8679 
Loop time of 62.7121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.420 hours/ns, 15.946 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.093     | 62.093     | 62.093     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17365    | 0.17365    | 0.17365    |   0.0 |  0.28
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34179    | 0.34179    | 0.34179    |   0.0 |  0.55
Other   |            | 0.1032     |            |       |  0.16

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:  1.27936e+06 ave 1.27936e+06 max 1.27936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279356
Ave neighs/atom = 319.839
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13320.271   -13320.271   -13472.844   -13472.844    295.16242    295.16242    48276.518    48276.518    1633.8679    1633.8679 
    5000   -13319.142   -13319.142   -13468.486   -13468.486    288.91594    288.91594    48384.365    48384.365   -1412.2309   -1412.2309 
Loop time of 57.3499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.507 ns/day, 15.931 hours/ns, 17.437 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.841     | 56.841     | 56.841     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16697    | 0.16697    | 0.16697    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29919    | 0.29919    | 0.29919    |   0.0 |  0.52
Other   |            | 0.04317    |            |       |  0.08

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:  1.27962e+06 ave 1.27962e+06 max 1.27962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279622
Ave neighs/atom = 319.906
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 = 295.65067667295, Press = -343.848452979268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13319.142   -13319.142   -13468.486   -13468.486    288.91594    288.91594    48384.365    48384.365   -1412.2309   -1412.2309 
    6000    -13318.54    -13318.54   -13472.257   -13472.257    297.37728    297.37728     48337.77     48337.77   -42.178251   -42.178251 
Loop time of 57.2614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.906 hours/ns, 17.464 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.785     | 56.785     | 56.785     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13959    | 0.13959    | 0.13959    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27512    | 0.27512    | 0.27512    |   0.0 |  0.48
Other   |            | 0.06164    |            |       |  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:  1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279330
Ave neighs/atom = 319.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.840199180512, Press = 32.0285278279676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13318.54    -13318.54   -13472.257   -13472.257    297.37728    297.37728     48337.77     48337.77   -42.178251   -42.178251 
    7000   -13318.898   -13318.898   -13472.874   -13472.874    297.87824    297.87824    48329.687    48329.687    236.17503    236.17503 
Loop time of 57.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.088 hours/ns, 17.266 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    | 57.307     | 57.307     | 57.307     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11864    | 0.11864    | 0.11864    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39654    | 0.39654    | 0.39654    |   0.0 |  0.68
Other   |            | 0.09462    |            |       |  0.16

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:  1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279526
Ave neighs/atom = 319.882
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.152555895168, Press = -5.82646983435751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13318.898   -13318.898   -13472.874   -13472.874    297.87824    297.87824    48329.687    48329.687    236.17503    236.17503 
    8000   -13322.686   -13322.686   -13471.927   -13471.927    288.71728    288.71728    48342.907    48342.907   -355.24821   -355.24821 
Loop time of 63.0347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.510 hours/ns, 15.864 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.471     | 62.471     | 62.471     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14894    | 0.14894    | 0.14894    |   0.0 |  0.24
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.37137    | 0.37137    | 0.37137    |   0.0 |  0.59
Other   |            | 0.04289    |            |       |  0.07

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:  1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279426
Ave neighs/atom = 319.856
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.246458461363, Press = -2.30570811502983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13322.686   -13322.686   -13471.927   -13471.927    288.71728    288.71728    48342.907    48342.907   -355.24821   -355.24821 
    9000   -13319.095   -13319.095   -13470.662   -13470.662    293.21635    293.21635    48326.919    48326.919    224.98116    224.98116 
Loop time of 62.6389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.400 hours/ns, 15.965 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.015     | 62.015     | 62.015     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18805    | 0.18805    | 0.18805    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39334    | 0.39334    | 0.39334    |   0.0 |  0.63
Other   |            | 0.04271    |            |       |  0.07

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:  1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279458
Ave neighs/atom = 319.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.208924764691, Press = -2.46377008087479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13319.095   -13319.095   -13470.662   -13470.662    293.21635    293.21635    48326.919    48326.919    224.98116    224.98116 
   10000   -13320.325   -13320.325   -13475.414   -13475.414    300.03028    300.03028    48324.378    48324.378    183.45543    183.45543 
Loop time of 59.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.666 hours/ns, 16.667 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.421     | 59.421     | 59.421     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17805    | 0.17805    | 0.17805    |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35587    | 0.35587    | 0.35587    |   0.0 |  0.59
Other   |            | 0.043      |            |       |  0.07

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:  1.27949e+06 ave 1.27949e+06 max 1.27949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279490
Ave neighs/atom = 319.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.46948058262, Press = -3.37626791173036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13320.325   -13320.325   -13475.414   -13475.414    300.03028    300.03028    48324.378    48324.378    183.45543    183.45543 
   11000   -13316.316   -13316.316   -13469.629   -13469.629    296.59402    296.59402    48374.691    48374.691   -867.78575   -867.78575 
Loop time of 71.7666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.935 hours/ns, 13.934 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.05      | 71.05      | 71.05      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16477    | 0.16477    | 0.16477    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48916    | 0.48916    | 0.48916    |   0.0 |  0.68
Other   |            | 0.06304    |            |       |  0.09

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:  1.27957e+06 ave 1.27957e+06 max 1.27957e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279566
Ave neighs/atom = 319.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.36296243295, Press = -3.52752312275417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13316.316   -13316.316   -13469.629   -13469.629    296.59402    296.59402    48374.691    48374.691   -867.78575   -867.78575 
   12000   -13318.313   -13318.313   -13467.993   -13467.993    289.56503    289.56503    48339.384    48339.384    95.086955    95.086955 
Loop time of 69.7503 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.375 hours/ns, 14.337 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.168     | 69.168     | 69.168     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16819    | 0.16819    | 0.16819    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3314     | 0.3314     | 0.3314     |   0.0 |  0.48
Other   |            | 0.08282    |            |       |  0.12

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:  1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279334
Ave neighs/atom = 319.834
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.662320976474, Press = 4.12196683392635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13318.313   -13318.313   -13467.993   -13467.993    289.56503    289.56503    48339.384    48339.384    95.086955    95.086955 
   13000   -13318.609   -13318.609   -13471.986   -13471.986    296.71677    296.71677    48284.919    48284.919    1522.5558    1522.5558 
Loop time of 68.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.257 ns/day, 19.094 hours/ns, 14.548 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.1       | 68.1       | 68.1       |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22845    | 0.22845    | 0.22845    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3692     | 0.3692     | 0.3692     |   0.0 |  0.54
Other   |            | 0.04255    |            |       |  0.06

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:  1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279390
Ave neighs/atom = 319.848
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.677423705786, Press = -5.41981619552951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13318.609   -13318.609   -13471.986   -13471.986    296.71677    296.71677    48284.919    48284.919    1522.5558    1522.5558 
   14000   -13320.317   -13320.317   -13471.521   -13471.521    292.51291    292.51291    48384.225    48384.225   -1302.8726   -1302.8726 
Loop time of 67.3871 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.719 hours/ns, 14.840 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    | 66.899     | 66.899     | 66.899     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15803    | 0.15803    | 0.15803    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30737    | 0.30737    | 0.30737    |   0.0 |  0.46
Other   |            | 0.02261    |            |       |  0.03

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:  1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279542
Ave neighs/atom = 319.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.712002091135, Press = -2.90509973342285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13320.317   -13320.317   -13471.521   -13471.521    292.51291    292.51291    48384.225    48384.225   -1302.8726   -1302.8726 
   15000   -13320.886   -13320.886   -13472.142   -13472.142    292.61472    292.61472    48328.567    48328.567    195.91716    195.91716 
Loop time of 63.5557 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.734 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.957     | 62.957     | 62.957     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1078     | 0.1078     | 0.1078     |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42788    | 0.42788    | 0.42788    |   0.0 |  0.67
Other   |            | 0.06281    |            |       |  0.10

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:  1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279392
Ave neighs/atom = 319.848
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.546548223258, Press = 0.877700522524711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13320.886   -13320.886   -13472.142   -13472.142    292.61472    292.61472    48328.567    48328.567    195.91716    195.91716 
   16000    -13318.11    -13318.11   -13471.091   -13471.091    295.95204    295.95204    48352.334    48352.334   -446.88909   -446.88909 
Loop time of 57.6273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.499 ns/day, 16.008 hours/ns, 17.353 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.159     | 57.159     | 57.159     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14805    | 0.14805    | 0.14805    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27783    | 0.27783    | 0.27783    |   0.0 |  0.48
Other   |            | 0.0426     |            |       |  0.07

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:  1.27944e+06 ave 1.27944e+06 max 1.27944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279440
Ave neighs/atom = 319.86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.557934924066, Press = -2.76272270254108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13318.11    -13318.11   -13471.091   -13471.091    295.95204    295.95204    48352.334    48352.334   -446.88909   -446.88909 
   17000   -13325.314   -13325.314   -13473.869   -13473.869    287.39143    287.39143    48378.618    48378.618   -1259.0295   -1259.0295 
Loop time of 59.2759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.458 ns/day, 16.466 hours/ns, 16.870 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    | 58.676     | 58.676     | 58.676     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087778   | 0.087778   | 0.087778   |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43846    | 0.43846    | 0.43846    |   0.0 |  0.74
Other   |            | 0.07327    |            |       |  0.12

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:  1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279392
Ave neighs/atom = 319.848
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.459966536902, Press = 1.34270000737473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13325.314   -13325.314   -13473.869   -13473.869    287.39143    287.39143    48378.618    48378.618   -1259.0295   -1259.0295 
   18000   -13321.237   -13321.237   -13471.558   -13471.558    290.80637    290.80637    48272.854    48272.854    1860.1714    1860.1714 
Loop time of 58.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.378 hours/ns, 16.961 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.226     | 58.226     | 58.226     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22861    | 0.22861    | 0.22861    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44253    | 0.44253    | 0.44253    |   0.0 |  0.75
Other   |            | 0.06269    |            |       |  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:  1.2793e+06 ave 1.2793e+06 max 1.2793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279296
Ave neighs/atom = 319.824
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.467639226715, Press = 2.48324554970004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13321.237   -13321.237   -13471.558   -13471.558    290.80637    290.80637    48272.854    48272.854    1860.1714    1860.1714 
   19000   -13316.084   -13316.084   -13469.695   -13469.695    297.16986    297.16986    48328.277    48328.277    461.14297    461.14297 
Loop time of 56.2216 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.617 hours/ns, 17.787 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.783     | 55.783     | 55.783     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1081     | 0.1081     | 0.1081     |   0.0 |  0.19
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30784    | 0.30784    | 0.30784    |   0.0 |  0.55
Other   |            | 0.02257    |            |       |  0.04

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:  1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279508
Ave neighs/atom = 319.877
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.5637399549, Press = -5.18686937368853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13316.084   -13316.084   -13469.695   -13469.695    297.16986    297.16986    48328.277    48328.277    461.14297    461.14297 
   20000   -13316.809   -13316.809   -13471.475   -13471.475    299.21278    299.21278    48367.054    48367.054   -792.87895   -792.87895 
Loop time of 56.2546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.536 ns/day, 15.626 hours/ns, 17.776 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    | 55.897     | 55.897     | 55.897     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12805    | 0.12805    | 0.12805    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20691    | 0.20691    | 0.20691    |   0.0 |  0.37
Other   |            | 0.02268    |            |       |  0.04

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:  1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279414
Ave neighs/atom = 319.853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.558607987469, Press = -0.15566406356029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13316.809   -13316.809   -13471.475   -13471.475    299.21278    299.21278    48367.054    48367.054   -792.87895   -792.87895 
   21000   -13323.929   -13323.929   -13473.142   -13473.142    288.66429    288.66429    48329.547    48329.547    49.634328    49.634328 
Loop time of 63.6899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.007     | 63.007     | 63.007     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1704     | 0.1704     | 0.1704     |   0.0 |  0.27
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.45009    | 0.45009    | 0.45009    |   0.0 |  0.71
Other   |            | 0.06275    |            |       |  0.10

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:  1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279374
Ave neighs/atom = 319.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.475123034463, Press = 0.0636720175812264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13323.929   -13323.929   -13473.142   -13473.142    288.66429    288.66429    48329.547    48329.547    49.634328    49.634328 
   22000    -13319.46    -13319.46   -13471.314   -13471.314    293.77274    293.77274    48331.694    48331.694    147.11962    147.11962 
Loop time of 62.5624 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.378 hours/ns, 15.984 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.003     | 62.003     | 62.003     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16823    | 0.16823    | 0.16823    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.348      | 0.348      | 0.348      |   0.0 |  0.56
Other   |            | 0.04281    |            |       |  0.07

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:  1.27945e+06 ave 1.27945e+06 max 1.27945e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279452
Ave neighs/atom = 319.863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.508764508362, Press = -1.18567912719073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13319.46    -13319.46   -13471.314   -13471.314    293.77274    293.77274    48331.694    48331.694    147.11962    147.11962 
   23000    -13321.96    -13321.96   -13472.869   -13472.869     291.9431     291.9431    48354.178    48354.178   -513.46721   -513.46721 
Loop time of 63.1749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.549 hours/ns, 15.829 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.64      | 62.64      | 62.64      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15808    | 0.15808    | 0.15808    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35389    | 0.35389    | 0.35389    |   0.0 |  0.56
Other   |            | 0.02265    |            |       |  0.04

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:  1.27934e+06 ave 1.27934e+06 max 1.27934e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279340
Ave neighs/atom = 319.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.461693873593, Press = -0.445302085997152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13321.96    -13321.96   -13472.869   -13472.869     291.9431     291.9431    48354.178    48354.178   -513.46721   -513.46721 
   24000   -13320.034   -13320.034   -13470.081   -13470.081    290.27692    290.27692    48300.321    48300.321    1198.2873    1198.2873 
Loop time of 59.1005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.462 ns/day, 16.417 hours/ns, 16.920 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.481     | 58.481     | 58.481     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14876    | 0.14876    | 0.14876    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38788    | 0.38788    | 0.38788    |   0.0 |  0.66
Other   |            | 0.08272    |            |       |  0.14

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:  1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279404
Ave neighs/atom = 319.851
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.383387860223, Press = 0.911815126661907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13320.034   -13320.034   -13470.081   -13470.081    290.27692    290.27692    48300.321    48300.321    1198.2873    1198.2873 
   25000   -13323.728   -13323.728   -13473.997   -13473.997    290.70434    290.70434    48330.233    48330.233    74.343633    74.343633 
Loop time of 58.1066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.487 ns/day, 16.141 hours/ns, 17.210 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.524     | 57.524     | 57.524     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15826    | 0.15826    | 0.15826    |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36173    | 0.36173    | 0.36173    |   0.0 |  0.62
Other   |            | 0.06287    |            |       |  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:  1.27942e+06 ave 1.27942e+06 max 1.27942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279418
Ave neighs/atom = 319.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.291592578622, Press = -3.25603987990625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13323.728   -13323.728   -13473.997   -13473.997    290.70434    290.70434    48330.233    48330.233    74.343633    74.343633 
   26000   -13319.208   -13319.208   -13468.398   -13468.398    288.61841    288.61841    48397.327    48397.327   -1658.4657   -1658.4657 
Loop time of 56.2846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.535 ns/day, 15.635 hours/ns, 17.767 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.754     | 55.754     | 55.754     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20829    | 0.20829    | 0.20829    |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27924    | 0.27924    | 0.27924    |   0.0 |  0.50
Other   |            | 0.04258    |            |       |  0.08

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:  1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279366
Ave neighs/atom = 319.841
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.25324610862, Press = 0.681273460978468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13319.208   -13319.208   -13468.398   -13468.398    288.61841    288.61841    48397.327    48397.327   -1658.4657   -1658.4657 
   27000   -13320.289   -13320.289   -13472.929   -13472.929    295.29243    295.29243    48292.872    48292.872    1292.2355    1292.2355 
Loop time of 52.5664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.602 hours/ns, 19.024 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.068     | 52.068     | 52.068     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12764    | 0.12764    | 0.12764    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34786    | 0.34786    | 0.34786    |   0.0 |  0.66
Other   |            | 0.02274    |            |       |  0.04

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:  1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279194
Ave neighs/atom = 319.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48338.2729723422

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0