# 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 5.177553489804269*${_u_distance}
variable latticeconst_converted equal 5.177553489804269*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17755348980427
Lattice spacing in x,y,z = 5.17755 5.17755 5.17755
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7755 51.7755 51.7755)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0208719 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138794.987778133    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*1*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138794.987778133*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138794.987778133 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.55547
  ghost atom cutoff = 5.55547
  binsize = 2.77773, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.55547
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -27174.069   -27174.069   -27435.814   -27435.814       253.15       253.15    138794.99    138794.99    2014.2899    2014.2899 
    1000   -26890.654   -26890.654   -27163.417   -27163.417    263.80643    263.80643    139241.95    139241.95   -153.83032   -153.83032 
Loop time of 48.8161 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.770 ns/day, 13.560 hours/ns, 20.485 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.171     | 48.171     | 48.171     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055111   | 0.055111   | 0.055111   |   0.0 |  0.11
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.49241    | 0.49241    | 0.49241    |   0.0 |  1.01
Other   |            | 0.09765    |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -26890.654   -26890.654   -27163.417   -27163.417    263.80643    263.80643    139241.95    139241.95   -153.83032   -153.83032 
    2000   -26919.476   -26919.476    -27174.84    -27174.84    246.97885    246.97885    139256.45    139256.45   -495.88769   -495.88769 
Loop time of 55.5022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.557 ns/day, 15.417 hours/ns, 18.017 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.773     | 54.773     | 54.773     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1165     | 0.1165     | 0.1165     |   0.0 |  0.21
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.55435    | 0.55435    | 0.55435    |   0.0 |  1.00
Other   |            | 0.05816    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  285062 ave 285062 max 285062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285062
Ave neighs/atom = 35.6328
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -26919.476   -26919.476    -27174.84    -27174.84    246.97885    246.97885    139256.45    139256.45   -495.88769   -495.88769 
    3000   -26903.425   -26903.425   -27163.408   -27163.408     251.4462     251.4462    139228.04    139228.04   -137.76392   -137.76392 
Loop time of 56.2528 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.536 ns/day, 15.626 hours/ns, 17.777 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.483     | 55.483     | 55.483     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13602    | 0.13602    | 0.13602    |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.59543    | 0.59543    | 0.59543    |   0.0 |  1.06
Other   |            | 0.03879    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284458 ave 284458 max 284458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284458
Ave neighs/atom = 35.5573
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -26903.425   -26903.425   -27163.408   -27163.408     251.4462     251.4462    139228.04    139228.04   -137.76392   -137.76392 
    4000   -26913.775   -26913.775   -27168.932   -27168.932    246.77888    246.77888    139208.63    139208.63   -27.871825   -27.871825 
Loop time of 54.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.593 ns/day, 15.069 hours/ns, 18.434 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.325     | 53.325     | 53.325     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11573    | 0.11573    | 0.11573    |   0.0 |  0.21
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.69872    | 0.69872    | 0.69872    |   0.0 |  1.29
Other   |            | 0.1079     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284616 ave 284616 max 284616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284616
Ave neighs/atom = 35.577
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -26913.775   -26913.775   -27168.932   -27168.932    246.77888    246.77888    139208.63    139208.63   -27.871825   -27.871825 
    5000   -26908.398   -26908.398    -27164.52    -27164.52    247.71096    247.71096    139246.68    139246.68   -314.08346   -314.08346 
Loop time of 53.3853 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.829 hours/ns, 18.732 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.648     | 52.648     | 52.648     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095845   | 0.095845   | 0.095845   |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54352    | 0.54352    | 0.54352    |   0.0 |  1.02
Other   |            | 0.09801    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284774 ave 284774 max 284774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284774
Ave neighs/atom = 35.5968
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 = 256.505643982098, Press = 205.178918316076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -26908.398   -26908.398    -27164.52    -27164.52    247.71096    247.71096    139246.68    139246.68   -314.08346   -314.08346 
    6000   -26907.691   -26907.691   -27168.224   -27168.224    251.97768    251.97768    139242.34    139242.34   -245.34632   -245.34632 
Loop time of 50.4208 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.714 ns/day, 14.006 hours/ns, 19.833 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.862     | 49.862     | 49.862     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076494   | 0.076494   | 0.076494   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44352    | 0.44352    | 0.44352    |   0.0 |  0.88
Other   |            | 0.03844    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284646 ave 284646 max 284646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284646
Ave neighs/atom = 35.5808
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.687835384198, Press = 15.5571837990344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -26907.691   -26907.691   -27168.224   -27168.224    251.97768    251.97768    139242.34    139242.34   -245.34632   -245.34632 
    7000   -26914.365   -26914.365   -27165.205   -27165.205    242.60318    242.60318       139320       139320   -875.17898   -875.17898 
Loop time of 47.2017 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.830 ns/day, 13.112 hours/ns, 21.186 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.594     | 46.594     | 46.594     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11605    | 0.11605    | 0.11605    |   0.0 |  0.25
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45409    | 0.45409    | 0.45409    |   0.0 |  0.96
Other   |            | 0.03756    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284822 ave 284822 max 284822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284822
Ave neighs/atom = 35.6028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.228822612148, Press = -1.01551202352628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -26914.365   -26914.365   -27165.205   -27165.205    242.60318    242.60318       139320       139320   -875.17898   -875.17898 
    8000   -26903.417   -26903.417   -27169.315   -27169.315    257.16668    257.16668    139250.67    139250.67   -163.07538   -163.07538 
Loop time of 53.7354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.608 ns/day, 14.926 hours/ns, 18.610 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.08      | 53.08      | 53.08      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055893   | 0.055893   | 0.055893   |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54169    | 0.54169    | 0.54169    |   0.0 |  1.01
Other   |            | 0.05823    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284722 ave 284722 max 284722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284722
Ave neighs/atom = 35.5902
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113617528913, Press = -6.92205227383054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -26903.417   -26903.417   -27169.315   -27169.315    257.16668    257.16668    139250.67    139250.67   -163.07538   -163.07538 
    9000   -26913.452   -26913.452    -27178.46    -27178.46    256.30645    256.30645    139119.19    139119.19     669.1709     669.1709 
Loop time of 50.935 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.696 ns/day, 14.149 hours/ns, 19.633 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.28      | 50.28      | 50.28      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15678    | 0.15678    | 0.15678    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45984    | 0.45984    | 0.45984    |   0.0 |  0.90
Other   |            | 0.03865    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284256 ave 284256 max 284256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284256
Ave neighs/atom = 35.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.10455000829, Press = 3.48702738829643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -26913.452   -26913.452    -27178.46    -27178.46    256.30645    256.30645    139119.19    139119.19     669.1709     669.1709 
   10000   -26906.995   -26906.995   -27168.039   -27168.039    252.47153    252.47153    139264.89    139264.89   -373.61593   -373.61593 
Loop time of 52.4745 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.647 ns/day, 14.576 hours/ns, 19.057 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.901     | 51.901     | 51.901     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05654    | 0.05654    | 0.05654    |   0.0 |  0.11
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.47814    | 0.47814    | 0.47814    |   0.0 |  0.91
Other   |            | 0.03837    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284390 ave 284390 max 284390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284390
Ave neighs/atom = 35.5487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.218606518145, Press = 3.68467978827443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -26906.995   -26906.995   -27168.039   -27168.039    252.47153    252.47153    139264.89    139264.89   -373.61593   -373.61593 
   11000   -26913.841   -26913.841   -27169.784   -27169.784    247.53853    247.53853    139235.47    139235.47   -324.53107   -324.53107 
Loop time of 52.2922 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.652 ns/day, 14.526 hours/ns, 19.123 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.591     | 51.591     | 51.591     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097856   | 0.097856   | 0.097856   |   0.0 |  0.19
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.54356    | 0.54356    | 0.54356    |   0.0 |  1.04
Other   |            | 0.05923    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284632 ave 284632 max 284632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284632
Ave neighs/atom = 35.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.06170767484, Press = -1.10783009522408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -26913.841   -26913.841   -27169.784   -27169.784    247.53853    247.53853    139235.47    139235.47   -324.53107   -324.53107 
   12000   -26907.043   -26907.043   -27170.049   -27170.049    254.36965    254.36965     139100.4     139100.4    886.67621    886.67621 
Loop time of 53.6333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.611 ns/day, 14.898 hours/ns, 18.645 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.961     | 52.961     | 52.961     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11547    | 0.11547    | 0.11547    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52       | 0.52       | 0.52       |   0.0 |  0.97
Other   |            | 0.03695    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284664 ave 284664 max 284664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284664
Ave neighs/atom = 35.583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096304857413, Press = 0.695904812258985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -26907.043   -26907.043   -27170.049   -27170.049    254.36965    254.36965     139100.4     139100.4    886.67621    886.67621 
   13000   -26909.374   -26909.374   -27172.026   -27172.026    254.02735    254.02735    139141.62    139141.62    493.78494    493.78494 
Loop time of 54.3834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.589 ns/day, 15.107 hours/ns, 18.388 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.579     | 53.579     | 53.579     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094624   | 0.094624   | 0.094624   |   0.0 |  0.17
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.61463    | 0.61463    | 0.61463    |   0.0 |  1.13
Other   |            | 0.09559    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284572 ave 284572 max 284572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284572
Ave neighs/atom = 35.5715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997034866738, Press = 2.45704438479105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -26909.374   -26909.374   -27172.026   -27172.026    254.02735    254.02735    139141.62    139141.62    493.78494    493.78494 
   14000   -26909.167   -26909.167   -27170.267   -27170.267    252.52591    252.52591    139130.44    139130.44     636.3777     636.3777 
Loop time of 53.3374 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.712     | 52.712     | 52.712     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056475   | 0.056475   | 0.056475   |   0.0 |  0.11
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.53114    | 0.53114    | 0.53114    |   0.0 |  1.00
Other   |            | 0.03783    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284830 ave 284830 max 284830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284830
Ave neighs/atom = 35.6037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028843064974, Press = 3.13625738109143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -26909.167   -26909.167   -27170.267   -27170.267    252.52591    252.52591    139130.44    139130.44     636.3777     636.3777 
   15000   -26913.508   -26913.508   -27170.359   -27170.359    248.41688    248.41688    139266.45    139266.45     -436.158     -436.158 
Loop time of 55.6088 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.554 ns/day, 15.447 hours/ns, 17.983 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.914     | 54.914     | 54.914     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095595   | 0.095595   | 0.095595   |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5614     | 0.5614     | 0.5614     |   0.0 |  1.01
Other   |            | 0.03782    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284668 ave 284668 max 284668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284668
Ave neighs/atom = 35.5835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058700404056, Press = 1.2756143304414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -26913.508   -26913.508   -27170.359   -27170.359    248.41688    248.41688    139266.45    139266.45     -436.158     -436.158 
   16000   -26907.561   -26907.561   -27165.058   -27165.058    249.04158    249.04158    139340.44    139340.44   -949.47691   -949.47691 
Loop time of 52.831 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.098     | 52.098     | 52.098     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075382   | 0.075382   | 0.075382   |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.6003     | 0.6003     | 0.6003     |   0.0 |  1.14
Other   |            | 0.05728    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284394 ave 284394 max 284394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284394
Ave neighs/atom = 35.5493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042304380918, Press = 1.03455275709887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -26907.561   -26907.561   -27165.058   -27165.058    249.04158    249.04158    139340.44    139340.44   -949.47691   -949.47691 
   17000   -26914.836   -26914.836    -27173.29    -27173.29    249.96744    249.96744    139220.91    139220.91   -114.49476   -114.49476 
Loop time of 53.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.321     | 52.321     | 52.321     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076273   | 0.076273   | 0.076273   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51388    | 0.51388    | 0.51388    |   0.0 |  0.97
Other   |            | 0.1183     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284338 ave 284338 max 284338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284338
Ave neighs/atom = 35.5423
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.960963013051, Press = -1.42891512612501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -26914.836   -26914.836    -27173.29    -27173.29    249.96744    249.96744    139220.91    139220.91   -114.49476   -114.49476 
   18000   -26915.687   -26915.687   -27169.486   -27169.486    245.46486    245.46486    139104.02    139104.02    702.69609    702.69609 
Loop time of 52.4559 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.647 ns/day, 14.571 hours/ns, 19.064 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.772     | 51.772     | 51.772     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075335   | 0.075335   | 0.075335   |   0.0 |  0.14
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.55069    | 0.55069    | 0.55069    |   0.0 |  1.05
Other   |            | 0.05788    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284548 ave 284548 max 284548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284548
Ave neighs/atom = 35.5685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.921553649814, Press = -0.704545815182907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -26915.687   -26915.687   -27169.486   -27169.486    245.46486    245.46486    139104.02    139104.02    702.69609    702.69609 
   19000   -26909.119   -26909.119   -27166.387   -27166.387    248.82077    248.82077    139169.76    139169.76    270.93682    270.93682 
Loop time of 53.4461 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.617 ns/day, 14.846 hours/ns, 18.710 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.77      | 52.77      | 52.77      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095866   | 0.095866   | 0.095866   |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50187    | 0.50187    | 0.50187    |   0.0 |  0.94
Other   |            | 0.07836    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  285110 ave 285110 max 285110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285110
Ave neighs/atom = 35.6388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910295452773, Press = 1.67778561330256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -26909.119   -26909.119   -27166.387   -27166.387    248.82077    248.82077    139169.76    139169.76    270.93682    270.93682 
   20000   -26908.461   -26908.461   -27173.008   -27173.008     255.8597     255.8597    139240.96    139240.96    -215.9192    -215.9192 
Loop time of 51.0694 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.692 ns/day, 14.186 hours/ns, 19.581 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.389     | 50.389     | 50.389     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076548   | 0.076548   | 0.076548   |   0.0 |  0.15
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.52532    | 0.52532    | 0.52532    |   0.0 |  1.03
Other   |            | 0.0781     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  285098 ave 285098 max 285098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285098
Ave neighs/atom = 35.6373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.892035382394, Press = 1.5928722923715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -26908.461   -26908.461   -27173.008   -27173.008     255.8597     255.8597    139240.96    139240.96    -215.9192    -215.9192 
   21000   -26904.848   -26904.848   -27176.767   -27176.767    262.98982    262.98982    139201.15    139201.15    262.89162    262.89162 
Loop time of 52.9768 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.631 ns/day, 14.716 hours/ns, 18.876 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.36      | 52.36      | 52.36      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.4261     | 0.4261     | 0.4261     |   0.0 |  0.80
Other   |            | 0.07843    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284378 ave 284378 max 284378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284378
Ave neighs/atom = 35.5472
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889889933335, Press = 1.15472072321961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -26904.848   -26904.848   -27176.767   -27176.767    262.98982    262.98982    139201.15    139201.15    262.89162    262.89162 
   22000    -26910.68    -26910.68   -27176.062   -27176.062    256.66698    256.66698    139189.76    139189.76    198.10144    198.10144 
Loop time of 52.0205 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.450 hours/ns, 19.223 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.361     | 51.361     | 51.361     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096079   | 0.096079   | 0.096079   |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.52549    | 0.52549    | 0.52549    |   0.0 |  1.01
Other   |            | 0.03828    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284046 ave 284046 max 284046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284046
Ave neighs/atom = 35.5057
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.882852626403, Press = 2.10388023990512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -26910.68    -26910.68   -27176.062   -27176.062    256.66698    256.66698    139189.76    139189.76    198.10144    198.10144 
   23000   -26909.484   -26909.484   -27171.397   -27171.397    253.31205    253.31205    139375.48    139375.48   -1117.2332   -1117.2332 
Loop time of 48.107 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.796 ns/day, 13.363 hours/ns, 20.787 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.45      | 47.45      | 47.45      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055209   | 0.055209   | 0.055209   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5442     | 0.5442     | 0.5442     |   0.0 |  1.13
Other   |            | 0.05777    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284304 ave 284304 max 284304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284304
Ave neighs/atom = 35.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.832139485699, Press = 1.41746663174129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -26909.484   -26909.484   -27171.397   -27171.397    253.31205    253.31205    139375.48    139375.48   -1117.2332   -1117.2332 
   24000   -26915.911   -26915.911   -27172.867   -27172.867    248.51813    248.51813    139298.63    139298.63    -640.6059    -640.6059 
Loop time of 52.8049 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.636 ns/day, 14.668 hours/ns, 18.938 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.072     | 52.072     | 52.072     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12588    | 0.12588    | 0.12588    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52882    | 0.52882    | 0.52882    |   0.0 |  1.00
Other   |            | 0.0778     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  283824 ave 283824 max 283824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283824
Ave neighs/atom = 35.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.82510439048, Press = 0.516315328547241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -26915.911   -26915.911   -27172.867   -27172.867    248.51813    248.51813    139298.63    139298.63    -640.6059    -640.6059 
   25000   -26909.249   -26909.249   -27172.655   -27172.655    254.75694    254.75694    139221.89    139221.89   -3.0771246   -3.0771246 
Loop time of 51.5998 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.941     | 50.941     | 50.941     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076477   | 0.076477   | 0.076477   |   0.0 |  0.15
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.46341    | 0.46341    | 0.46341    |   0.0 |  0.90
Other   |            | 0.1189     |            |       |  0.23

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284302 ave 284302 max 284302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284302
Ave neighs/atom = 35.5378
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.777527704639, Press = 0.602081633371921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -26909.249   -26909.249   -27172.655   -27172.655    254.75694    254.75694    139221.89    139221.89   -3.0771246   -3.0771246 
   26000   -26909.786   -26909.786    -27174.15    -27174.15    255.68298    255.68298    139220.07    139220.07   -39.168752   -39.168752 
Loop time of 51.7374 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.670 ns/day, 14.372 hours/ns, 19.328 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.027     | 51.027     | 51.027     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14698    | 0.14698    | 0.14698    |   0.0 |  0.28
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.46414    | 0.46414    | 0.46414    |   0.0 |  0.90
Other   |            | 0.09889    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284252 ave 284252 max 284252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284252
Ave neighs/atom = 35.5315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.792537197778, Press = -0.298784563682456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -26909.786   -26909.786    -27174.15    -27174.15    255.68298    255.68298    139220.07    139220.07   -39.168752   -39.168752 
   27000   -26911.755   -26911.755   -27170.736   -27170.736    250.47625    250.47625    139134.23    139134.23    567.46299    567.46299 
Loop time of 54.4354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.587 ns/day, 15.121 hours/ns, 18.370 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.747     | 53.747     | 53.747     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076418   | 0.076418   | 0.076418   |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55318    | 0.55318    | 0.55318    |   0.0 |  1.02
Other   |            | 0.0583     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284236 ave 284236 max 284236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284236
Ave neighs/atom = 35.5295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.777507224226, Press = 0.492847320198119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -26911.755   -26911.755   -27170.736   -27170.736    250.47625    250.47625    139134.23    139134.23    567.46299    567.46299 
   28000   -26905.823   -26905.823   -27170.742   -27170.742    256.21998    256.21998     139129.1     139129.1    670.92696    670.92696 
Loop time of 54.4618 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.586 ns/day, 15.128 hours/ns, 18.362 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.624     | 53.624     | 53.624     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17625    | 0.17625    | 0.17625    |   0.0 |  0.32
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.62248    | 0.62248    | 0.62248    |   0.0 |  1.14
Other   |            | 0.03879    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284750 ave 284750 max 284750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284750
Ave neighs/atom = 35.5938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.841136737348, Press = 2.33092492198417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -26905.823   -26905.823   -27170.742   -27170.742    256.21998    256.21998     139129.1     139129.1    670.92696    670.92696 
   29000   -26905.951   -26905.951   -27168.592   -27168.592    254.01617    254.01617    139273.33    139273.33   -455.73929   -455.73929 
Loop time of 52.1734 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.656 ns/day, 14.493 hours/ns, 19.167 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.529     | 51.529     | 51.529     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.45178    | 0.45178    | 0.45178    |   0.0 |  0.87
Other   |            | 0.0386     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284598 ave 284598 max 284598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284598
Ave neighs/atom = 35.5748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.851269708227, Press = 1.18371371571372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -26905.951   -26905.951   -27168.592   -27168.592    254.01617    254.01617    139273.33    139273.33   -455.73929   -455.73929 
   30000   -26912.799   -26912.799    -27174.67    -27174.67    253.27189    253.27189    139246.11    139246.11   -202.36618   -202.36618 
Loop time of 51.9938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.328     | 51.328     | 51.328     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055171   | 0.055171   | 0.055171   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.57214    | 0.57214    | 0.57214    |   0.0 |  1.10
Other   |            | 0.03798    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284552 ave 284552 max 284552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284552
Ave neighs/atom = 35.569
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.869579627895, Press = 0.349495512953125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -26912.799   -26912.799    -27174.67    -27174.67    253.27189    253.27189    139246.11    139246.11   -202.36618   -202.36618 
   31000   -26907.187   -26907.187    -27170.51    -27170.51    254.67678    254.67678    139277.68    139277.68   -418.27533   -418.27533 
Loop time of 49.6649 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.740 ns/day, 13.796 hours/ns, 20.135 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.885     | 48.885     | 48.885     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11626    | 0.11626    | 0.11626    |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6053     | 0.6053     | 0.6053     |   0.0 |  1.22
Other   |            | 0.05848    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284186 ave 284186 max 284186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284186
Ave neighs/atom = 35.5232
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.85864068139, Press = 0.5497599191766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -26907.187   -26907.187    -27170.51    -27170.51    254.67678    254.67678    139277.68    139277.68   -418.27533   -418.27533 
   32000   -26906.057   -26906.057   -27168.091   -27168.091    253.43045    253.43045    139278.76    139278.76   -511.19468   -511.19468 
Loop time of 55.182 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.404     | 54.404     | 54.404     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13636    | 0.13636    | 0.13636    |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58279    | 0.58279    | 0.58279    |   0.0 |  1.06
Other   |            | 0.05854    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284272 ave 284272 max 284272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284272
Ave neighs/atom = 35.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.87159112845, Press = 0.057774053864349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -26906.057   -26906.057   -27168.091   -27168.091    253.43045    253.43045    139278.76    139278.76   -511.19468   -511.19468 
   33000   -26910.712   -26910.712   -27173.891   -27173.891    254.53619    254.53619    139112.68    139112.68    732.54697    732.54697 
Loop time of 52.3138 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.577     | 51.577     | 51.577     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095911   | 0.095911   | 0.095911   |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.60384    | 0.60384    | 0.60384    |   0.0 |  1.15
Other   |            | 0.03734    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284602 ave 284602 max 284602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284602
Ave neighs/atom = 35.5752
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.916317084731, Press = -0.108847214831575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -26910.712   -26910.712   -27173.891   -27173.891    254.53619    254.53619    139112.68    139112.68    732.54697    732.54697 
   34000   -26908.452   -26908.452   -27171.637   -27171.637    254.54301    254.54301    139082.14    139082.14    971.89588    971.89588 
Loop time of 51.8773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.665 ns/day, 14.410 hours/ns, 19.276 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.101     | 51.101     | 51.101     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1164     | 0.1164     | 0.1164     |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.58193    | 0.58193    | 0.58193    |   0.0 |  1.12
Other   |            | 0.07795    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284668 ave 284668 max 284668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284668
Ave neighs/atom = 35.5835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.931036739256, Press = 0.797317370060714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -26908.452   -26908.452   -27171.637   -27171.637    254.54301    254.54301    139082.14    139082.14    971.89588    971.89588 
   35000   -26915.622   -26915.622   -27173.154   -27173.154    249.07573    249.07573    139165.77    139165.77    303.80189    303.80189 
Loop time of 50.7308 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.703 ns/day, 14.092 hours/ns, 19.712 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.981     | 49.981     | 49.981     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096859   | 0.096859   | 0.096859   |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55438    | 0.55438    | 0.55438    |   0.0 |  1.09
Other   |            | 0.09886    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284840 ave 284840 max 284840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284840
Ave neighs/atom = 35.605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.91637648415, Press = 0.700898819849067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -26915.622   -26915.622   -27173.154   -27173.154    249.07573    249.07573    139165.77    139165.77    303.80189    303.80189 
   36000   -26909.281   -26909.281   -27171.968   -27171.968    254.06164    254.06164    139220.89    139220.89   -8.5714176   -8.5714176 
Loop time of 45.0459 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.918 ns/day, 12.513 hours/ns, 22.200 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.381     | 44.381     | 44.381     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11781    | 0.11781    | 0.11781    |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50856    | 0.50856    | 0.50856    |   0.0 |  1.13
Other   |            | 0.03875    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284644 ave 284644 max 284644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284644
Ave neighs/atom = 35.5805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910067502511, Press = 0.807893297615569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -26909.281   -26909.281   -27171.968   -27171.968    254.06164    254.06164    139220.89    139220.89   -8.5714176   -8.5714176 
   37000   -26902.582   -26902.582    -27167.66    -27167.66    256.37343    256.37343    139229.99    139229.99   -43.923614   -43.923614 
Loop time of 45.6502 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.893 ns/day, 12.681 hours/ns, 21.906 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.046     | 45.046     | 45.046     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098319   | 0.098319   | 0.098319   |   0.0 |  0.22
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.42625    | 0.42625    | 0.42625    |   0.0 |  0.93
Other   |            | 0.07999    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284478 ave 284478 max 284478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284478
Ave neighs/atom = 35.5598
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.932590192168, Press = 0.680110729334013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -26902.582   -26902.582    -27167.66    -27167.66    256.37343    256.37343    139229.99    139229.99   -43.923614   -43.923614 
   38000   -26912.345   -26912.345   -27172.437   -27172.437    251.55074    251.55074    139275.49    139275.49   -417.52014   -417.52014 
Loop time of 47.0403 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.837 ns/day, 13.067 hours/ns, 21.258 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.378     | 46.378     | 46.378     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077983   | 0.077983   | 0.077983   |   0.0 |  0.17
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54515    | 0.54515    | 0.54515    |   0.0 |  1.16
Other   |            | 0.03957    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  284678 ave 284678 max 284678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284678
Ave neighs/atom = 35.5847
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
139213.736977038

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0