# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.081654928624631*${_u_distance}
variable latticeconst_converted equal 4.081654928624631*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08165492862463
Lattice spacing in x,y,z = 4.08165 4.08165 4.08165
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000483036 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67999.991338878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67999.991338878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67999.991338878 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 = 12.1025
  ghost atom cutoff = 12.1025
  binsize = 6.05125, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1025
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14189.139   -14189.139   -14319.995   -14319.995       253.15       253.15    67999.991    67999.991    2055.4174    2055.4174 
    1000   -14033.556   -14033.556   -14164.462   -14164.462    253.24477    253.24477    69402.439    69402.439   -195.57429   -195.57429 
Loop time of 113.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.554 hours/ns, 8.803 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.81     | 112.81     | 112.81     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18858    | 0.18858    | 0.18858    |   0.0 |  0.17
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.52838    | 0.52838    | 0.52838    |   0.0 |  0.47
Other   |            | 0.0634     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.712e+06 ave 1.712e+06 max 1.712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1712000
Ave neighs/atom = 428
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14033.556   -14033.556   -14164.462   -14164.462    253.24477    253.24477    69402.439    69402.439   -195.57429   -195.57429 
    2000   -14050.572   -14050.572   -14180.264   -14180.264    250.89863    250.89863    69285.751    69285.751   -701.73442   -701.73442 
Loop time of 125.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.999 hours/ns, 7.937 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125        | 125        | 125        |   0.0 | 99.21
Neigh   | 0.17181    | 0.17181    | 0.17181    |   0.0 |  0.14
Comm    | 0.19168    | 0.19168    | 0.19168    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.56987    | 0.56987    | 0.56987    |   0.0 |  0.45
Other   |            | 0.06358    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10948 ave 10948 max 10948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68359e+06 ave 1.68359e+06 max 1.68359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1683588
Ave neighs/atom = 420.897
Neighbor list builds = 1
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14050.572   -14050.572   -14180.264   -14180.264    250.89863    250.89863    69285.751    69285.751   -701.73442   -701.73442 
    3000   -14039.332   -14039.332   -14170.892   -14170.892    254.51173    254.51173    69286.227    69286.227    306.83885    306.83885 
Loop time of 125.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.843 hours/ns, 7.972 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.65     | 124.65     | 124.65     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15011    | 0.15011    | 0.15011    |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50983    | 0.50983    | 0.50983    |   0.0 |  0.41
Other   |            | 0.1238     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10966 ave 10966 max 10966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68137e+06 ave 1.68137e+06 max 1.68137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681370
Ave neighs/atom = 420.342
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14039.332   -14039.332   -14170.892   -14170.892    254.51173    254.51173    69286.227    69286.227    306.83885    306.83885 
    4000    -14046.68    -14046.68   -14174.852   -14174.852    247.95681    247.95681    69285.655    69285.655   -149.71609   -149.71609 
Loop time of 114.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.788 hours/ns, 8.738 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.62     | 113.62     | 113.62     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16998    | 0.16998    | 0.16998    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.5271     | 0.5271     | 0.5271     |   0.0 |  0.46
Other   |            | 0.1244     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11001 ave 11001 max 11001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68028e+06 ave 1.68028e+06 max 1.68028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680280
Ave neighs/atom = 420.07
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -14046.68    -14046.68   -14174.852   -14174.852    247.95681    247.95681    69285.655    69285.655   -149.71609   -149.71609 
    5000   -14043.723   -14043.723   -14174.505   -14174.505    253.00535    253.00535    69262.339    69262.339    170.79268    170.79268 
Loop time of 110.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.568 hours/ns, 9.087 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.55     | 109.55     | 109.55     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12969    | 0.12969    | 0.12969    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33929    | 0.33929    | 0.33929    |   0.0 |  0.31
Other   |            | 0.0233     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10944 ave 10944 max 10944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6811e+06 ave 1.6811e+06 max 1.6811e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681098
Ave neighs/atom = 420.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.501089601926, Press = -11.2707708142834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14043.723   -14043.723   -14174.505   -14174.505    253.00535    253.00535    69262.339    69262.339    170.79268    170.79268 
    6000   -14041.244   -14041.244    -14174.23    -14174.23    257.26909    257.26909    69246.879    69246.879    542.85686    542.85686 
Loop time of 102.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.599 hours/ns, 9.713 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.3      | 102.3      | 102.3      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16938    | 0.16938    | 0.16938    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44749    | 0.44749    | 0.44749    |   0.0 |  0.43
Other   |            | 0.04371    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10968 ave 10968 max 10968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68142e+06 ave 1.68142e+06 max 1.68142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681420
Ave neighs/atom = 420.355
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 = 253.653322737781, Press = -0.231852883261861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14041.244   -14041.244    -14174.23    -14174.23    257.26909    257.26909    69246.879    69246.879    542.85686    542.85686 
    7000   -14047.302   -14047.302   -14177.621   -14177.621     252.1101     252.1101    69343.388    69343.388    -1039.844    -1039.844 
Loop time of 94.7081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.308 hours/ns, 10.559 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.099     | 94.099     | 94.099     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19153    | 0.19153    | 0.19153    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37381    | 0.37381    | 0.37381    |   0.0 |  0.39
Other   |            | 0.04382    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10992 ave 10992 max 10992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6818e+06 ave 1.6818e+06 max 1.6818e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681796
Ave neighs/atom = 420.449
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 = 253.193724183265, Press = 9.37197514684589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14047.302   -14047.302   -14177.621   -14177.621     252.1101     252.1101    69343.388    69343.388    -1039.844    -1039.844 
    8000   -14041.168   -14041.168   -14173.741   -14173.741    256.47038    256.47038    69298.928    69298.928   -109.01566   -109.01566 
Loop time of 97.7397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.150 hours/ns, 10.231 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.202     | 97.202     | 97.202     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1293     | 0.1293     | 0.1293     |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38498    | 0.38498    | 0.38498    |   0.0 |  0.39
Other   |            | 0.02357    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10972 ave 10972 max 10972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67964e+06 ave 1.67964e+06 max 1.67964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1679642
Ave neighs/atom = 419.911
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 = 253.215977068016, Press = -11.5948882289754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14041.168   -14041.168   -14173.741   -14173.741    256.47038    256.47038    69298.928    69298.928   -109.01566   -109.01566 
    9000   -14045.378   -14045.378   -14176.102   -14176.102    252.89348    252.89348    69242.147    69242.147    223.15728    223.15728 
Loop time of 120.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.379 hours/ns, 8.322 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.39     | 119.39     | 119.39     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14955    | 0.14955    | 0.14955    |   0.0 |  0.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54354    | 0.54354    | 0.54354    |   0.0 |  0.45
Other   |            | 0.08435    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10967 ave 10967 max 10967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68016e+06 ave 1.68016e+06 max 1.68016e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680158
Ave neighs/atom = 420.039
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 = 253.173704985377, Press = 2.21677799124008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14045.378   -14045.378   -14176.102   -14176.102    252.89348    252.89348    69242.147    69242.147    223.15728    223.15728 
   10000   -14039.041   -14039.041   -14171.331   -14171.331    255.92484    255.92484    69342.002    69342.002   -262.44167   -262.44167 
Loop time of 116.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.269 hours/ns, 8.608 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.53     | 115.53     | 115.53     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1889     | 0.1889     | 0.1889     |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39225    | 0.39225    | 0.39225    |   0.0 |  0.34
Other   |            | 0.06331    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10957 ave 10957 max 10957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68242e+06 ave 1.68242e+06 max 1.68242e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682424
Ave neighs/atom = 420.606
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 = 253.343834209745, Press = -1.42075815103669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14039.041   -14039.041   -14171.331   -14171.331    255.92484    255.92484    69342.002    69342.002   -262.44167   -262.44167 
   11000   -14044.492   -14044.492   -14175.133   -14175.133    252.73495    252.73495     69225.28     69225.28     512.1823     512.1823 
Loop time of 116.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.360 hours/ns, 8.584 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.85     | 115.85     | 115.85     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16973    | 0.16973    | 0.16973    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41331    | 0.41331    | 0.41331    |   0.0 |  0.35
Other   |            | 0.06165    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10986 ave 10986 max 10986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67855e+06 ave 1.67855e+06 max 1.67855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1678546
Ave neighs/atom = 419.637
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 = 253.546846432743, Press = -2.42166120790886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14044.492   -14044.492   -14175.133   -14175.133    252.73495    252.73495     69225.28     69225.28     512.1823     512.1823 
   12000   -14046.667   -14046.667   -14176.626   -14176.626    251.41471    251.41471    69282.159    69282.159   -329.89291   -329.89291 
Loop time of 108.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.169 hours/ns, 9.207 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.85     | 107.85     | 107.85     |   0.0 | 99.30
Neigh   | 0.11148    | 0.11148    | 0.11148    |   0.0 |  0.10
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43199    | 0.43199    | 0.43199    |   0.0 |  0.40
Other   |            | 0.06358    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10975 ave 10975 max 10975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68057e+06 ave 1.68057e+06 max 1.68057e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680574
Ave neighs/atom = 420.144
Neighbor list builds = 1
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 = 253.254783083863, Press = 1.18805380967427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14046.667   -14046.667   -14176.626   -14176.626    251.41471    251.41471    69282.159    69282.159   -329.89291   -329.89291 
   13000   -14043.004   -14043.004   -14172.646   -14172.646     250.8015     250.8015    69301.781    69301.781    -89.61569    -89.61569 
Loop time of 98.9088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.874 ns/day, 27.475 hours/ns, 10.110 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.398     | 98.398     | 98.398     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13889    | 0.13889    | 0.13889    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32842    | 0.32842    | 0.32842    |   0.0 |  0.33
Other   |            | 0.0434     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10985 ave 10985 max 10985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68112e+06 ave 1.68112e+06 max 1.68112e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681120
Ave neighs/atom = 420.28
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 = 253.151475151097, Press = -2.18633788683802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14043.004   -14043.004   -14172.646   -14172.646     250.8015     250.8015    69301.781    69301.781    -89.61569    -89.61569 
   14000   -14047.212   -14047.212   -14176.961   -14176.961    251.00767    251.00767    69267.098    69267.098   -127.34257   -127.34257 
Loop time of 111.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.005 hours/ns, 8.959 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    | 110.84     | 110.84     | 110.84     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22036    | 0.22036    | 0.22036    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51296    | 0.51296    | 0.51296    |   0.0 |  0.46
Other   |            | 0.04389    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10995 ave 10995 max 10995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68011e+06 ave 1.68011e+06 max 1.68011e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680112
Ave neighs/atom = 420.028
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 = 252.980385179547, Press = -1.58765808629266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14047.212   -14047.212   -14176.961   -14176.961    251.00767    251.00767    69267.098    69267.098   -127.34257   -127.34257 
   15000   -14039.849   -14039.849   -14172.637   -14172.637    256.88658    256.88658    69193.232    69193.232    1142.9088    1142.9088 
Loop time of 97.3818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.050 hours/ns, 10.269 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.839     | 96.839     | 96.839     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12999    | 0.12999    | 0.12999    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36865    | 0.36865    | 0.36865    |   0.0 |  0.38
Other   |            | 0.04362    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10985 ave 10985 max 10985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68158e+06 ave 1.68158e+06 max 1.68158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681584
Ave neighs/atom = 420.396
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 = 252.948557611712, Press = 2.25864050344883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14039.849   -14039.849   -14172.637   -14172.637    256.88658    256.88658    69193.232    69193.232    1142.9088    1142.9088 
   16000   -14047.829   -14047.829   -14175.192   -14175.192    246.39159    246.39159     69327.98     69327.98   -603.63191   -603.63191 
Loop time of 115.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.007 hours/ns, 8.679 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    | 114.57     | 114.57     | 114.57     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22139    | 0.22139    | 0.22139    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41298    | 0.41298    | 0.41298    |   0.0 |  0.36
Other   |            | 0.02404    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10978 ave 10978 max 10978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68292e+06 ave 1.68292e+06 max 1.68292e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682922
Ave neighs/atom = 420.731
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 = 253.066062728965, Press = 1.10637463235868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14047.829   -14047.829   -14175.192   -14175.192    246.39159    246.39159     69327.98     69327.98   -603.63191   -603.63191 
   17000   -14042.299   -14042.299    -14175.49    -14175.49     257.6666     257.6666    69335.429    69335.429    -627.3822    -627.3822 
Loop time of 114.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.790 hours/ns, 8.738 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.82     | 113.82     | 113.82     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11076    | 0.11076    | 0.11076    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43414    | 0.43414    | 0.43414    |   0.0 |  0.38
Other   |            | 0.08426    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11006 ave 11006 max 11006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67926e+06 ave 1.67926e+06 max 1.67926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1679264
Ave neighs/atom = 419.816
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 = 253.00896900783, Press = -1.57253093161286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14042.299   -14042.299    -14175.49    -14175.49     257.6666     257.6666    69335.429    69335.429    -627.3822    -627.3822 
   18000   -14043.794   -14043.794   -14174.635   -14174.635    253.11981    253.11981    69205.706    69205.706    796.34415    796.34415 
Loop time of 107.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.813 hours/ns, 9.317 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.56     | 106.56     | 106.56     |   0.0 | 99.28
Neigh   | 0.14772    | 0.14772    | 0.14772    |   0.0 |  0.14
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40492    | 0.40492    | 0.40492    |   0.0 |  0.38
Other   |            | 0.1038     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10965 ave 10965 max 10965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68152e+06 ave 1.68152e+06 max 1.68152e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681520
Ave neighs/atom = 420.38
Neighbor list builds = 1
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 = 252.960656445245, Press = -1.21002099881841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14043.794   -14043.794   -14174.635   -14174.635    253.11981    253.11981    69205.706    69205.706    796.34415    796.34415 
   19000   -14043.666   -14043.666   -14175.802   -14175.802    255.62493    255.62493      69254.5      69254.5    138.54865    138.54865 
Loop time of 101.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.098 hours/ns, 9.886 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.67     | 100.67     | 100.67     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11454    | 0.11454    | 0.11454    |   0.0 |  0.11
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.32249    | 0.32249    | 0.32249    |   0.0 |  0.32
Other   |            | 0.0439     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11002 ave 11002 max 11002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.68302e+06 ave 1.68302e+06 max 1.68302e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1683020
Ave neighs/atom = 420.755
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
69279.5091142758

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0