# 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 4.935544818639755*${_u_distance}
variable latticeconst_converted equal 4.935544818639755*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93554481863976
Lattice spacing in x,y,z = 4.93554 4.93554 4.93554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048399 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120227.910676901    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120227.910676901*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120227.910676901 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14.1002
  ghost atom cutoff = 14.1002
  binsize = 7.0501, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.1002
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7978.5696   -7978.5696   -8140.4403   -8140.4403       313.15       313.15    120227.91    120227.91    1438.0628    1438.0628 
    1000   -7796.1362   -7796.1362   -7958.4387   -7958.4387    313.98531    313.98531    122463.65    122463.65   -188.20264   -188.20264 
Loop time of 60.6497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.425 ns/day, 16.847 hours/ns, 16.488 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    | 60.202     | 60.202     | 60.202     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.21
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.2973     | 0.2973     | 0.2973     |   0.0 |  0.49
Other   |            | 0.02255    |            |       |  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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7796.1362   -7796.1362   -7958.4387   -7958.4387    313.98531    313.98531    122463.65    122463.65   -188.20264   -188.20264 
    2000   -7824.5214   -7824.5214   -7979.4516   -7979.4516    299.72301    299.72301    122244.48    122244.48   -236.86039   -236.86039 
Loop time of 61.0294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.953 hours/ns, 16.386 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    | 60.487     | 60.487     | 60.487     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16823    | 0.16823    | 0.16823    |   0.0 |  0.28
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33149    | 0.33149    | 0.33149    |   0.0 |  0.54
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:  1.50358e+06 ave 1.50358e+06 max 1.50358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503580
Ave neighs/atom = 375.895
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7824.5214   -7824.5214   -7979.4516   -7979.4516    299.72301    299.72301    122244.48    122244.48   -236.86039   -236.86039 
    3000   -7808.6264   -7808.6264   -7973.3394   -7973.3394    318.64851    318.64851    122235.81    122235.81       103.76       103.76 
Loop time of 60.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.929 hours/ns, 16.409 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    | 60.332     | 60.332     | 60.332     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20818    | 0.20818    | 0.20818    |   0.0 |  0.34
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34091    | 0.34091    | 0.34091    |   0.0 |  0.56
Other   |            | 0.0628     |            |       |  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:  1.50485e+06 ave 1.50485e+06 max 1.50485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504848
Ave neighs/atom = 376.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7808.6264   -7808.6264   -7973.3394   -7973.3394    318.64851    318.64851    122235.81    122235.81       103.76       103.76 
    4000   -7810.8253   -7810.8253   -7974.3856   -7974.3856    316.41857    316.41857    122148.71    122148.71    366.49597    366.49597 
Loop time of 56.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.683 hours/ns, 17.712 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.996     | 55.996     | 55.996     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087862   | 0.087862   | 0.087862   |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35158    | 0.35158    | 0.35158    |   0.0 |  0.62
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:  1.50486e+06 ave 1.50486e+06 max 1.50486e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504862
Ave neighs/atom = 376.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7810.8253   -7810.8253   -7974.3856   -7974.3856    316.41857    316.41857    122148.71    122148.71    366.49597    366.49597 
    5000   -7809.3221   -7809.3221   -7974.7171   -7974.7171    319.96777    319.96777    122261.41    122261.41   -14.459569   -14.459569 
Loop time of 56.4659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.685 hours/ns, 17.710 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.008     | 56.008     | 56.008     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14789    | 0.14789    | 0.14789    |   0.0 |  0.26
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.24674    | 0.24674    | 0.24674    |   0.0 |  0.44
Other   |            | 0.0628     |            |       |  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:  1.50551e+06 ave 1.50551e+06 max 1.50551e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505508
Ave neighs/atom = 376.377
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 = 315.782388013896, Press = -190.423673847335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7809.3221   -7809.3221   -7974.7171   -7974.7171    319.96777    319.96777    122261.41    122261.41   -14.459569   -14.459569 
    6000   -7817.4878   -7817.4878      -7975.1      -7975.1    304.91138    304.91138    122233.66    122233.66   -21.751647   -21.751647 
Loop time of 59.7044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.447 ns/day, 16.585 hours/ns, 16.749 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.2       | 59.2       | 59.2       |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17012    | 0.17012    | 0.17012    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31183    | 0.31183    | 0.31183    |   0.0 |  0.52
Other   |            | 0.02249    |            |       |  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:  1.50485e+06 ave 1.50485e+06 max 1.50485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504854
Ave neighs/atom = 376.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.038599242762, Press = -6.79176532351667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7817.4878   -7817.4878      -7975.1      -7975.1    304.91138    304.91138    122233.66    122233.66   -21.751647   -21.751647 
    7000   -7814.6774   -7814.6774   -7974.8071   -7974.8071     309.7816     309.7816    122359.95    122359.95   -422.59698   -422.59698 
Loop time of 62.5724 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.381 hours/ns, 15.981 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    | 62.021     | 62.021     | 62.021     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34157    | 0.34157    | 0.34157    |   0.0 |  0.55
Other   |            | 0.06259    |            |       |  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:  1.50504e+06 ave 1.50504e+06 max 1.50504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505042
Ave neighs/atom = 376.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.488651019507, Press = 2.42806881287082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7814.6774   -7814.6774   -7974.8071   -7974.8071     309.7816     309.7816    122359.95    122359.95   -422.59698   -422.59698 
    8000   -7811.9419   -7811.9419   -7976.2789   -7976.2789    317.92111    317.92111       121927       121927    1051.1517    1051.1517 
Loop time of 60.5315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.814 hours/ns, 16.520 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    | 59.889     | 59.889     | 59.889     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16826    | 0.16826    | 0.16826    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45137    | 0.45137    | 0.45137    |   0.0 |  0.75
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:  1.50419e+06 ave 1.50419e+06 max 1.50419e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504186
Ave neighs/atom = 376.046
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.235675548411, Press = -3.5187395794191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7811.9419   -7811.9419   -7976.2789   -7976.2789    317.92111    317.92111       121927       121927    1051.1517    1051.1517 
    9000    -7813.476    -7813.476   -7974.0716   -7974.0716    310.68293    310.68293    122377.78    122377.78   -442.23307   -442.23307 
Loop time of 63.6892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.701 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.036     | 63.036     | 63.036     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10724    | 0.10724    | 0.10724    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44298    | 0.44298    | 0.44298    |   0.0 |  0.70
Other   |            | 0.1027     |            |       |  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:  1.50651e+06 ave 1.50651e+06 max 1.50651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506512
Ave neighs/atom = 376.628
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.87394698443, Press = -4.62550204711154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7813.476    -7813.476   -7974.0716   -7974.0716    310.68293    310.68293    122377.78    122377.78   -442.23307   -442.23307 
   10000   -7810.5927   -7810.5927   -7971.8341   -7971.8341    311.93232    311.93232    122331.66    122331.66     -209.191     -209.191 
Loop time of 69.2244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.666     | 68.666     | 68.666     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12688    | 0.12688    | 0.12688    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37337    | 0.37337    | 0.37337    |   0.0 |  0.54
Other   |            | 0.05841    |            |       |  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:  1.50417e+06 ave 1.50417e+06 max 1.50417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504168
Ave neighs/atom = 376.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.879752310791, Press = -0.136887138927271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7810.5927   -7810.5927   -7971.8341   -7971.8341    311.93232    311.93232    122331.66    122331.66     -209.191     -209.191 
   11000   -7812.9427   -7812.9427   -7975.0246   -7975.0246    313.55843    313.55843    122184.41    122184.41    204.27538    204.27538 
Loop time of 69.3863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.274 hours/ns, 14.412 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    | 68.728     | 68.728     | 68.728     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18651    | 0.18651    | 0.18651    |   0.0 |  0.27
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.42964    | 0.42964    | 0.42964    |   0.0 |  0.62
Other   |            | 0.04226    |            |       |  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:  1.50427e+06 ave 1.50427e+06 max 1.50427e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504272
Ave neighs/atom = 376.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.959964032968, Press = -2.21375534499106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7812.9427   -7812.9427   -7975.0246   -7975.0246    313.55843    313.55843    122184.41    122184.41    204.27538    204.27538 
   12000   -7811.3954   -7811.3954   -7970.9552   -7970.9552    308.67921    308.67921     122347.1     122347.1   -228.73194   -228.73194 
Loop time of 69.7173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.366 hours/ns, 14.344 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.138     | 69.138     | 69.138     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23702    | 0.23702    | 0.23702    |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28993    | 0.28993    | 0.28993    |   0.0 |  0.42
Other   |            | 0.05228    |            |       |  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:  1.50511e+06 ave 1.50511e+06 max 1.50511e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505108
Ave neighs/atom = 376.277
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939061986513, Press = -2.00374425802612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7811.3954   -7811.3954   -7970.9552   -7970.9552    308.67921    308.67921     122347.1     122347.1   -228.73194   -228.73194 
   13000   -7815.4305   -7815.4305   -7977.7078   -7977.7078    313.93652    313.93652    122238.51    122238.51   -54.686125   -54.686125 
Loop time of 66.3697 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 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    | 65.956     | 65.956     | 65.956     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087207   | 0.087207   | 0.087207   |   0.0 |  0.13
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.27395    | 0.27395    | 0.27395    |   0.0 |  0.41
Other   |            | 0.05215    |            |       |  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:  1.50408e+06 ave 1.50408e+06 max 1.50408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504084
Ave neighs/atom = 376.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.960090495327, Press = -0.370162702323395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7815.4305   -7815.4305   -7977.7078   -7977.7078    313.93652    313.93652    122238.51    122238.51   -54.686125   -54.686125 
   14000   -7810.0861   -7810.0861   -7974.0479   -7974.0479    317.19524    317.19524    122190.57    122190.57    208.71672    208.71672 
Loop time of 65.0387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.066 hours/ns, 15.375 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.538     | 64.538     | 64.538     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.19
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.35124    | 0.35124    | 0.35124    |   0.0 |  0.54
Other   |            | 0.02232    |            |       |  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:  1.50505e+06 ave 1.50505e+06 max 1.50505e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505048
Ave neighs/atom = 376.262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.880666217513, Press = -0.692124425108646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7810.0861   -7810.0861   -7974.0479   -7974.0479    317.19524    317.19524    122190.57    122190.57    208.71672    208.71672 
   15000   -7806.8865   -7806.8865   -7972.6064   -7972.6064    320.59648    320.59648    122373.13    122373.13   -321.13408   -321.13408 
Loop time of 62.6617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.192     | 62.192     | 62.192     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12696    | 0.12696    | 0.12696    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3209     | 0.3209     | 0.3209     |   0.0 |  0.51
Other   |            | 0.02222    |            |       |  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:  1.50516e+06 ave 1.50516e+06 max 1.50516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505164
Ave neighs/atom = 376.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.913329862181, Press = -3.15904804976864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7806.8865   -7806.8865   -7972.6064   -7972.6064    320.59648    320.59648    122373.13    122373.13   -321.13408   -321.13408 
   16000    -7816.639    -7816.639   -7975.9839   -7975.9839    308.26351    308.26351    122360.03    122360.03   -446.25898   -446.25898 
Loop time of 54.4013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.958     | 53.958     | 53.958     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17869    | 0.17869    | 0.17869    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20176    | 0.20176    | 0.20176    |   0.0 |  0.37
Other   |            | 0.06255    |            |       |  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:  1.50423e+06 ave 1.50423e+06 max 1.50423e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504228
Ave neighs/atom = 376.057
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938512328288, Press = 0.931502176803338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -7816.639    -7816.639   -7975.9839   -7975.9839    308.26351    308.26351    122360.03    122360.03   -446.25898   -446.25898 
   17000   -7811.9651   -7811.9651   -7972.8216   -7972.8216    311.18769    311.18769    122135.42    122135.42    432.02335    432.02335 
Loop time of 52.8779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.634 ns/day, 14.688 hours/ns, 18.911 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.449     | 52.449     | 52.449     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14747    | 0.14747    | 0.14747    |   0.0 |  0.28
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.25934    | 0.25934    | 0.25934    |   0.0 |  0.49
Other   |            | 0.02234    |            |       |  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:  1.50424e+06 ave 1.50424e+06 max 1.50424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504244
Ave neighs/atom = 376.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89398406343, Press = -0.0215358215388563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7811.9651   -7811.9651   -7972.8216   -7972.8216    311.18769    311.18769    122135.42    122135.42    432.02335    432.02335 
   18000   -7808.5699   -7808.5699    -7972.913    -7972.913    317.93302    317.93302    122331.14    122331.14   -204.28508   -204.28508 
Loop time of 49.7355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.815 hours/ns, 20.106 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.371     | 49.371     | 49.371     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1015     | 0.1015     | 0.1015     |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2403     | 0.2403     | 0.2403     |   0.0 |  0.48
Other   |            | 0.02224    |            |       |  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:  1.50545e+06 ave 1.50545e+06 max 1.50545e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505450
Ave neighs/atom = 376.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.991105378199, Press = -1.50459411061842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7808.5699   -7808.5699    -7972.913    -7972.913    317.93302    317.93302    122331.14    122331.14   -204.28508   -204.28508 
   19000   -7814.7862   -7814.7862   -7972.6501   -7972.6501    305.39841    305.39841    122325.18    122325.18   -223.18706   -223.18706 
Loop time of 56.0497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.569 hours/ns, 17.841 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.538     | 55.538     | 55.538     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12771    | 0.12771    | 0.12771    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36107    | 0.36107    | 0.36107    |   0.0 |  0.64
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:  1.50446e+06 ave 1.50446e+06 max 1.50446e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504458
Ave neighs/atom = 376.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
122252.27982957

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0