# 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 3.56700000166893*${_u_distance}
variable latticeconst_converted equal 3.56700000166893*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700000166893
Lattice spacing in x,y,z = 3.567 3.567 3.567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000556946 secs

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' C
Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.6853267038    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6853267038*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6853267038 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58636.218   -58636.218       -58960       -58960       313.15       313.15    45384.685    45384.685    7620.1188    7620.1188 
    1000   -58271.559   -58271.559   -58606.455   -58606.455    323.89917    323.89917    45844.683    45844.683   -2731.9284   -2731.9284 
Loop time of 225.348 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.383 ns/day, 62.597 hours/ns, 4.438 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.11     | 224.11     | 224.11     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2        | 0.2        | 0.2        |   0.0 |  0.09
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.89839    | 0.89839    | 0.89839    |   0.0 |  0.40
Other   |            | 0.1356     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58271.559   -58271.559   -58606.455   -58606.455    323.89917    323.89917    45844.683    45844.683   -2731.9284   -2731.9284 
    2000   -58306.163   -58306.163   -58611.006   -58611.006    294.83204    294.83204    45794.206    45794.206    669.48922    669.48922 
Loop time of 228.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.335 hours/ns, 4.386 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.91     | 226.91     | 226.91     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19693    | 0.19693    | 0.19693    |   0.0 |  0.09
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.82285    | 0.82285    | 0.82285    |   0.0 |  0.36
Other   |            | 0.07804    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631995 ave 631995 max 631995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.999
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) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58306.163   -58306.163   -58611.006   -58611.006    294.83204    294.83204    45794.206    45794.206    669.48922    669.48922 
    3000    -58290.95    -58290.95   -58619.426   -58619.426    317.68987    317.68987    45796.225    45796.225    581.68425    581.68425 
Loop time of 228.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.378 ns/day, 63.447 hours/ns, 4.378 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.12     | 227.12     | 227.12     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25846    | 0.25846    | 0.25846    |   0.0 |  0.11
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.89607    | 0.89607    | 0.89607    |   0.0 |  0.39
Other   |            | 0.1378     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631996 ave 631996 max 631996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.999
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) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -58290.95    -58290.95   -58619.426   -58619.426    317.68987    317.68987    45796.225    45796.225    581.68425    581.68425 
    4000   -58294.965   -58294.965   -58617.518   -58617.518    311.96143    311.96143     45811.44     45811.44   -850.69387   -850.69387 
Loop time of 228.194 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.387 hours/ns, 4.382 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.89     | 226.89     | 226.89     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26117    | 0.26117    | 0.26117    |   0.0 |  0.11
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.96877    | 0.96877    | 0.96877    |   0.0 |  0.42
Other   |            | 0.07646    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58294.965   -58294.965   -58617.518   -58617.518    311.96143    311.96143     45811.44     45811.44   -850.69387   -850.69387 
    5000   -58299.083   -58299.083   -58621.482   -58621.482    311.81255    311.81255    45786.623    45786.623    1088.8733    1088.8733 
Loop time of 228.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.378 ns/day, 63.502 hours/ns, 4.374 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.45     | 227.45     | 227.45     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11482    | 0.11482    | 0.11482    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.91856    | 0.91856    | 0.91856    |   0.0 |  0.40
Other   |            | 0.1255     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 312.847001873366, Press = 253.175889197255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58299.083   -58299.083   -58621.482   -58621.482    311.81255    311.81255    45786.623    45786.623    1088.8733    1088.8733 
    6000   -58289.653   -58289.653    -58611.48    -58611.48    311.25915    311.25915    45803.866    45803.866    328.10056    328.10056 
Loop time of 219.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.394 ns/day, 60.843 hours/ns, 4.566 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.57     | 217.57     | 217.57     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22086    | 0.22086    | 0.22086    |   0.0 |  0.10
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 1.1597     | 1.1597     | 1.1597     |   0.0 |  0.53
Other   |            | 0.08239    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 312.739944746931, Press = -71.8849163462973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58289.653   -58289.653    -58611.48    -58611.48    311.25915    311.25915    45803.866    45803.866    328.10056    328.10056 
    7000   -58301.709   -58301.709   -58629.393   -58629.393    316.92319    316.92319    45831.679    45831.679   -3846.0587   -3846.0587 
Loop time of 217.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.396 ns/day, 60.534 hours/ns, 4.589 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.6      | 216.6      | 216.6      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25357    | 0.25357    | 0.25357    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 1.0177     | 1.0177     | 1.0177     |   0.0 |  0.47
Other   |            | 0.05695    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.021943482141, Press = 32.0070301205516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58301.709   -58301.709   -58629.393   -58629.393    316.92319    316.92319    45831.679    45831.679   -3846.0587   -3846.0587 
    8000   -58290.378   -58290.378   -58622.788   -58622.788    321.49504    321.49504    45767.796    45767.796     3138.608     3138.608 
Loop time of 215.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.402 ns/day, 59.750 hours/ns, 4.649 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.92     | 213.92     | 213.92     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2318     | 0.2318     | 0.2318     |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.86957    | 0.86957    | 0.86957    |   0.0 |  0.40
Other   |            | 0.07655    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.093251099368, Press = 2.52872248285634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58290.378   -58290.378   -58622.788   -58622.788    321.49504    321.49504    45767.796    45767.796     3138.608     3138.608 
    9000   -58298.276   -58298.276   -58620.366   -58620.366    311.51351    311.51351     45811.69     45811.69   -1241.3875   -1241.3875 
Loop time of 217.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.397 ns/day, 60.417 hours/ns, 4.598 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.11     | 216.11     | 216.11     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27084    | 0.27084    | 0.27084    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.96001    | 0.96001    | 0.96001    |   0.0 |  0.44
Other   |            | 0.1566     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 313.017412958281, Press = -7.61303278197957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58298.276   -58298.276   -58620.366   -58620.366    311.51351    311.51351     45811.69     45811.69   -1241.3875   -1241.3875 
   10000   -58297.211   -58297.211   -58623.168   -58623.168    315.25381    315.25381    45798.935    45798.935   -127.49124   -127.49124 
Loop time of 216.287 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.399 ns/day, 60.080 hours/ns, 4.623 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.09     | 215.09     | 215.09     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21137    | 0.21137    | 0.21137    |   0.0 |  0.10
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.85052    | 0.85052    | 0.85052    |   0.0 |  0.39
Other   |            | 0.1365     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.130174359808, Press = 6.02980210694865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58297.211   -58297.211   -58623.168   -58623.168    315.25381    315.25381    45798.935    45798.935   -127.49124   -127.49124 
   11000   -58288.339   -58288.339   -58612.399   -58612.399    313.41933    313.41933    45791.913    45791.913    1401.7999    1401.7999 
Loop time of 218.675 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.395 ns/day, 60.743 hours/ns, 4.573 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.46     | 217.46     | 217.46     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2507     | 0.2507     | 0.2507     |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.82719    | 0.82719    | 0.82719    |   0.0 |  0.38
Other   |            | 0.1364     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 313.187560993846, Press = -5.14112012495775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58288.339   -58288.339   -58612.399   -58612.399    313.41933    313.41933    45791.913    45791.913    1401.7999    1401.7999 
   12000   -58297.147   -58297.147   -58622.847   -58622.847    315.00539    315.00539    45846.509    45846.509   -4707.3132   -4707.3132 
Loop time of 216.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.399 ns/day, 60.137 hours/ns, 4.619 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.17     | 215.17     | 215.17     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21128    | 0.21128    | 0.21128    |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0175     | 1.0175     | 1.0175     |   0.0 |  0.47
Other   |            | 0.0963     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631997 ave 631997 max 631997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.999
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 = 313.332292624171, Press = -0.360583557499861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58297.147   -58297.147   -58622.847   -58622.847    315.00539    315.00539    45846.509    45846.509   -4707.3132   -4707.3132 
   13000   -58287.066   -58287.066   -58611.245   -58611.245    313.53327    313.53327    45771.257    45771.257    3623.4143    3623.4143 
Loop time of 202.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.203 hours/ns, 4.942 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.28     | 201.28     | 201.28     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1905     | 0.1905     | 0.1905     |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.74279    | 0.74279    | 0.74279    |   0.0 |  0.37
Other   |            | 0.1163     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631996 ave 631996 max 631996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.999
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 = 313.469121963333, Press = 10.8812593624622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58287.066   -58287.066   -58611.245   -58611.245    313.53327    313.53327    45771.257    45771.257    3623.4143    3623.4143 
   14000   -58292.429   -58292.429   -58619.938   -58619.938    316.75528    316.75528    45802.746    45802.746   -131.99226   -131.99226 
Loop time of 203.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.458 hours/ns, 4.920 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.17     | 202.17     | 202.17     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2007     | 0.2007     | 0.2007     |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.73936    | 0.73936    | 0.73936    |   0.0 |  0.36
Other   |            | 0.1363     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.455313318688, Press = -6.73102728015828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58292.429   -58292.429   -58619.938   -58619.938    316.75528    316.75528    45802.746    45802.746   -131.99226   -131.99226 
   15000   -58301.934   -58301.934   -58625.308   -58625.308    312.75585    312.75585    45814.469    45814.469   -1891.7138   -1891.7138 
Loop time of 202.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.187 hours/ns, 4.944 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.99     | 200.99     | 200.99     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23167    | 0.23167    | 0.23167    |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.93756    | 0.93756    | 0.93756    |   0.0 |  0.46
Other   |            | 0.1162     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.407742101402, Press = 3.26815625260192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58301.934   -58301.934   -58625.308   -58625.308    312.75585    312.75585    45814.469    45814.469   -1891.7138   -1891.7138 
   16000    -58292.03    -58292.03   -58616.183   -58616.183    313.50877    313.50877    45779.506    45779.506    2347.8255    2347.8255 
Loop time of 203.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.433 hours/ns, 4.922 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.03     | 202.03     | 202.03     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23998    | 0.23998    | 0.23998    |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.81689    | 0.81689    | 0.81689    |   0.0 |  0.40
Other   |            | 0.07623    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631997 ave 631997 max 631997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.999
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 = 313.267944853753, Press = 1.55988242979217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58292.03    -58292.03   -58616.183   -58616.183    313.50877    313.50877    45779.506    45779.506    2347.8255    2347.8255 
   17000   -58299.196   -58299.196   -58626.089   -58626.089    316.15876    316.15876    45816.418    45816.418   -2066.0783   -2066.0783 
Loop time of 202.494 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.248 hours/ns, 4.938 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.36     | 201.36     | 201.36     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13052    | 0.13052    | 0.13052    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.97095    | 0.97095    | 0.97095    |   0.0 |  0.48
Other   |            | 0.03657    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.194413151838, Press = -4.7469057149057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58299.196   -58299.196   -58626.089   -58626.089    316.15876    316.15876    45816.418    45816.418   -2066.0783   -2066.0783 
   18000    -58289.69    -58289.69   -58610.658   -58610.658     310.4283     310.4283    45814.385    45814.385   -674.59841   -674.59841 
Loop time of 201.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.098 hours/ns, 4.952 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.7      | 200.7      | 200.7      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20971    | 0.20971    | 0.20971    |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.94965    | 0.94965    | 0.94965    |   0.0 |  0.47
Other   |            | 0.09634    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631997 ave 631997 max 631997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.999
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 = 313.186705476216, Press = 7.51229387044289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58289.69    -58289.69   -58610.658   -58610.658     310.4283     310.4283    45814.385    45814.385   -674.59841   -674.59841 
   19000    -58297.92    -58297.92   -58621.637   -58621.637     313.0874     313.0874    45735.303    45735.303    6011.0293    6011.0293 
Loop time of 202.317 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.199 hours/ns, 4.943 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.94     | 200.94     | 200.94     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17628    | 0.17628    | 0.17628    |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 1.1101     | 1.1101     | 1.1101     |   0.0 |  0.55
Other   |            | 0.08663    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.181797509953, Press = -5.04884260310767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58297.92    -58297.92   -58621.637   -58621.637     313.0874     313.0874    45735.303    45735.303    6011.0293    6011.0293 
   20000   -58302.435   -58302.435   -58616.836   -58616.836    304.07703    304.07703    45823.831    45823.831   -2254.2766   -2254.2766 
Loop time of 204.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.756 hours/ns, 4.894 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.15     | 203.15     | 203.15     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16948    | 0.16948    | 0.16948    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.92918    | 0.92918    | 0.92918    |   0.0 |  0.45
Other   |            | 0.07652    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.204296089286, Press = -0.804727133500402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58302.435   -58302.435   -58616.836   -58616.836    304.07703    304.07703    45823.831    45823.831   -2254.2766   -2254.2766 
   21000    -58292.94    -58292.94   -58619.639   -58619.639    315.97057    315.97057    45792.954    45792.954     792.4982     792.4982 
Loop time of 200.307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.431 ns/day, 55.641 hours/ns, 4.992 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.17     | 199.17     | 199.17     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14941    | 0.14941    | 0.14941    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.88987    | 0.88987    | 0.88987    |   0.0 |  0.44
Other   |            | 0.09631    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.138095306304, Press = 2.89673068542947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58292.94    -58292.94   -58619.639   -58619.639    315.97057    315.97057    45792.954    45792.954     792.4982     792.4982 
   22000   -58301.513   -58301.513   -58625.625   -58625.625      313.469      313.469    45790.844    45790.844    381.40896    381.40896 
Loop time of 201.569 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.991 hours/ns, 4.961 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.45     | 200.45     | 200.45     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24387    | 0.24387    | 0.24387    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.84041    | 0.84041    | 0.84041    |   0.0 |  0.42
Other   |            | 0.03643    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631993 ave 631993 max 631993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.998
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 = 313.055219158508, Press = -1.60505723685732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58301.513   -58301.513   -58625.625   -58625.625      313.469      313.469    45790.844    45790.844    381.40896    381.40896 
   23000   -58293.833   -58293.833   -58615.671   -58615.671    311.26995    311.26995    45829.098    45829.098   -2376.9224   -2376.9224 
Loop time of 203.078 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.411 hours/ns, 4.924 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.01     | 202.01     | 202.01     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16993    | 0.16993    | 0.16993    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.78093    | 0.78093    | 0.78093    |   0.0 |  0.38
Other   |            | 0.1186     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 313.04862360107, Press = 1.0100233479817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58293.833   -58293.833   -58615.671   -58615.671    311.26995    311.26995    45829.098    45829.098   -2376.9224   -2376.9224 
   24000   -58286.129   -58286.129   -58611.474   -58611.474    314.66169    314.66169    45757.898    45757.898    4894.2619    4894.2619 
Loop time of 196.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.651 hours/ns, 5.083 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.59     | 195.59     | 195.59     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26968    | 0.26968    | 0.26968    |   0.0 |  0.14
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.78183    | 0.78183    | 0.78183    |   0.0 |  0.40
Other   |            | 0.09702    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.054978397666, Press = 3.9334109942409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58286.129   -58286.129   -58611.474   -58611.474    314.66169    314.66169    45757.898    45757.898    4894.2619    4894.2619 
   25000   -58296.594   -58296.594   -58621.741   -58621.741    314.47008    314.47008    45814.022    45814.022   -1457.7001   -1457.7001 
Loop time of 187.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.093 hours/ns, 5.332 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.45     | 186.45     | 186.45     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17024    | 0.17024    | 0.17024    |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.78512    | 0.78512    | 0.78512    |   0.0 |  0.42
Other   |            | 0.1263     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.11027429135, Press = -3.84570419439468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58296.594   -58296.594   -58621.741   -58621.741    314.47008    314.47008    45814.022    45814.022   -1457.7001   -1457.7001 
   26000   -58292.842   -58292.842   -58619.625   -58619.625    316.05183    316.05183    45812.173    45812.173   -1091.2111   -1091.2111 
Loop time of 188.714 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.421 hours/ns, 5.299 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.7      | 187.7      | 187.7      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21975    | 0.21975    | 0.21975    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.68159    | 0.68159    | 0.68159    |   0.0 |  0.36
Other   |            | 0.1165     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631996 ave 631996 max 631996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.999
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 = 313.18460076138, Press = 2.27294972814411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58292.842   -58292.842   -58619.625   -58619.625    316.05183    316.05183    45812.173    45812.173   -1091.2111   -1091.2111 
   27000   -58290.534   -58290.534   -58615.667   -58615.667    314.45665    314.45665    45783.269    45783.269     2046.912     2046.912 
Loop time of 176.498 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 49.027 hours/ns, 5.666 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.58     | 175.58     | 175.58     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12904    | 0.12904    | 0.12904    |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.68937    | 0.68937    | 0.68937    |   0.0 |  0.39
Other   |            | 0.09604    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631999 ave 631999 max 631999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263998
Ave neighs/atom = 158
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 = 313.188295738946, Press = 0.504215398450958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58290.534   -58290.534   -58615.667   -58615.667    314.45665    314.45665    45783.269    45783.269     2046.912     2046.912 
   28000   -58300.527   -58300.527    -58620.09    -58620.09    309.06945    309.06945     45818.42     45818.42   -1843.5491   -1843.5491 
Loop time of 175.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.491 ns/day, 48.856 hours/ns, 5.686 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.8      | 174.8      | 174.8      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18945    | 0.18945    | 0.18945    |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.77045    | 0.77045    | 0.77045    |   0.0 |  0.44
Other   |            | 0.1162     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.144418758521, Press = -0.887239792185247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58300.527   -58300.527    -58620.09    -58620.09    309.06945    309.06945     45818.42     45818.42   -1843.5491   -1843.5491 
   29000   -58289.378   -58289.378   -58619.184   -58619.184     318.9763     318.9763    45798.405    45798.405    395.79058    395.79058 
Loop time of 171.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.529 hours/ns, 5.844 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.06     | 170.06     | 170.06     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14889    | 0.14889    | 0.14889    |   0.0 |  0.09
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.84037    | 0.84037    | 0.84037    |   0.0 |  0.49
Other   |            | 0.05645    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631996 ave 631996 max 631996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.999
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 = 313.137070202112, Press = 4.0447683955209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58289.378   -58289.378   -58619.184   -58619.184     318.9763     318.9763    45798.405    45798.405    395.79058    395.79058 
   30000   -58297.142   -58297.142    -58623.21    -58623.21    315.36145    315.36145    45768.569    45768.569    2728.7608    2728.7608 
Loop time of 162.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.119 hours/ns, 6.156 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.43     | 161.43     | 161.43     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15932    | 0.15932    | 0.15932    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.72011    | 0.72011    | 0.72011    |   0.0 |  0.44
Other   |            | 0.1163     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.13260018234, Press = -2.70928130682227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58297.142   -58297.142    -58623.21    -58623.21    315.36145    315.36145    45768.569    45768.569    2728.7608    2728.7608 
   31000   -58296.227   -58296.227   -58618.408   -58618.408    311.60138    311.60138    45831.048    45831.048   -2855.0885   -2855.0885 
Loop time of 159.296 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.249 hours/ns, 6.278 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    | 158.05     | 158.05     | 158.05     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16884    | 0.16884    | 0.16884    |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.96268    | 0.96268    | 0.96268    |   0.0 |  0.60
Other   |            | 0.1173     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 313.155642163997, Press = 0.915702190776324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58296.227   -58296.227   -58618.408   -58618.408    311.60138    311.60138    45831.048    45831.048   -2855.0885   -2855.0885 
   32000   -58289.421   -58289.421   -58614.134   -58614.134    314.05036    314.05036     45791.92     45791.92    1298.5811    1298.5811 
Loop time of 197.604 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.890 hours/ns, 5.061 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.42     | 196.42     | 196.42     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28311    | 0.28311    | 0.28311    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.78162    | 0.78162    | 0.78162    |   0.0 |  0.40
Other   |            | 0.1196     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631998 ave 631998 max 631998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 158
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 = 313.166317916878, Press = 1.5307598920985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58289.421   -58289.421   -58614.134   -58614.134    314.05036    314.05036     45791.92     45791.92    1298.5811    1298.5811 
   33000   -58297.966   -58297.966   -58628.904   -58628.904     320.0715     320.0715    45803.128    45803.128   -903.15487   -903.15487 
Loop time of 194.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.137 hours/ns, 5.131 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.88     | 193.88     | 193.88     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23921    | 0.23921    | 0.23921    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.67473    | 0.67473    | 0.67473    |   0.0 |  0.35
Other   |            | 0.0996     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631995 ave 631995 max 631995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.999
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 = 313.201776535425, Press = -0.582230564210513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58297.966   -58297.966   -58628.904   -58628.904     320.0715     320.0715    45803.128    45803.128   -903.15487   -903.15487 
   34000   -58288.102   -58288.102   -58611.143   -58611.143    312.43306    312.43306    45818.678    45818.678   -964.14963   -964.14963 
Loop time of 197.014 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.726 hours/ns, 5.076 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.04     | 196.04     | 196.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16093    | 0.16093    | 0.16093    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.69027    | 0.69027    | 0.69027    |   0.0 |  0.35
Other   |            | 0.12       |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    632000 ave 632000 max 632000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.264e+06 ave 1.264e+06 max 1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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 = 313.219189646228, Press = 2.13602068533325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58288.102   -58288.102   -58611.143   -58611.143    312.43306    312.43306    45818.678    45818.678   -964.14963   -964.14963 
   35000   -58297.667   -58297.667   -58617.399   -58617.399    309.23291    309.23291    45748.077    45748.077    5138.3201    5138.3201 
Loop time of 197.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.947 hours/ns, 5.055 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.88     | 196.88     | 196.88     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20006    | 0.20006    | 0.20006    |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.62629    | 0.62629    | 0.62629    |   0.0 |  0.32
Other   |            | 0.1006     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    631997 ave 631997 max 631997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.999
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
45800.9203922869

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0