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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1555768325924873*${_u_distance}
variable latticeconst_converted equal 3.1555768325924873*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15557683259249
Lattice spacing in x,y,z = 3.15558 3.15558 3.15558
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0103569 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31422.177442676    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31422.177442676*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31422.177442676 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 10.4164
  ghost atom cutoff = 10.4164
  binsize = 5.20821, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4164
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17410.25    -17410.25   -17480.829   -17480.829       273.15       273.15    31422.177    31422.177    2399.2408    2399.2408 
    1000   -17338.367   -17338.367   -17411.657   -17411.657    283.63825    283.63825    31516.408    31516.408    1605.2563    1605.2563 
Loop time of 31.6775 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.727 ns/day, 8.799 hours/ns, 31.568 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    | 31.261     | 31.261     | 31.261     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.38
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.24234    | 0.24234    | 0.24234    |   0.0 |  0.77
Other   |            | 0.0529     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612000 ave 612000 max 612000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612000
Ave neighs/atom = 306
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17338.367   -17338.367   -17411.657   -17411.657    283.63825    283.63825    31516.408    31516.408    1605.2563    1605.2563 
    2000   -17339.935   -17339.935    -17410.26    -17410.26    272.16757    272.16757    31553.206    31553.206   -2313.4144   -2313.4144 
Loop time of 29.9642 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.883 ns/day, 8.323 hours/ns, 33.373 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.608     | 29.608     | 29.608     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13117    | 0.13117    | 0.13117    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21245    | 0.21245    | 0.21245    |   0.0 |  0.71
Other   |            | 0.0129     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613976 ave 613976 max 613976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613976
Ave neighs/atom = 306.988
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17339.935   -17339.935    -17410.26    -17410.26    272.16757    272.16757    31553.206    31553.206   -2313.4144   -2313.4144 
    3000   -17341.008   -17341.008   -17412.331   -17412.331    276.02573    276.02573    31518.581    31518.581    1173.1416    1173.1416 
Loop time of 29.4426 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.935 ns/day, 8.179 hours/ns, 33.964 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    | 29.075     | 29.075     | 29.075     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13125    | 0.13125    | 0.13125    |   0.0 |  0.45
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20281    | 0.20281    | 0.20281    |   0.0 |  0.69
Other   |            | 0.03309    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  610654 ave 610654 max 610654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610654
Ave neighs/atom = 305.327
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17341.008   -17341.008   -17412.331   -17412.331    276.02573    276.02573    31518.581    31518.581    1173.1416    1173.1416 
    4000   -17337.183   -17337.183   -17409.493   -17409.493    279.84724    279.84724    31538.647    31538.647    -643.0967    -643.0967 
Loop time of 30.4231 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.840 ns/day, 8.451 hours/ns, 32.870 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.117     | 30.117     | 30.117     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080655   | 0.080655   | 0.080655   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21249    | 0.21249    | 0.21249    |   0.0 |  0.70
Other   |            | 0.0129     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613388 ave 613388 max 613388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613388
Ave neighs/atom = 306.694
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17337.183   -17337.183   -17409.493   -17409.493    279.84724    279.84724    31538.647    31538.647    -643.0967    -643.0967 
    5000   -17341.111   -17341.111   -17410.978   -17410.978    270.39174    270.39174    31546.977    31546.977   -1687.0801   -1687.0801 
Loop time of 30.103 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.870 ns/day, 8.362 hours/ns, 33.219 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.825     | 29.825     | 29.825     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061196   | 0.061196   | 0.061196   |   0.0 |  0.20
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.20392    | 0.20392    | 0.20392    |   0.0 |  0.68
Other   |            | 0.01298    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612218 ave 612218 max 612218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612218
Ave neighs/atom = 306.109
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 = 269.090385055255, Press = -14.5015919290673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17341.111   -17341.111   -17410.978   -17410.978    270.39174    270.39174    31546.977    31546.977   -1687.0801   -1687.0801 
    6000   -17338.726   -17338.726   -17407.768   -17407.768    267.19849    267.19849    31526.981    31526.981    738.78238    738.78238 
Loop time of 28.9434 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.985 ns/day, 8.040 hours/ns, 34.550 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.563     | 28.563     | 28.563     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24664    | 0.24664    | 0.24664    |   0.0 |  0.85
Other   |            | 0.01297    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612596 ave 612596 max 612596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612596
Ave neighs/atom = 306.298
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 = 274.038610798364, Press = -12.4652471670207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17338.726   -17338.726   -17407.768   -17407.768    267.19849    267.19849    31526.981    31526.981    738.78238    738.78238 
    7000   -17338.141   -17338.141   -17409.804   -17409.804     277.3424     277.3424    31495.841    31495.841    3837.3013    3837.3013 
Loop time of 29.4853 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.930 ns/day, 8.190 hours/ns, 33.915 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.049     | 29.049     | 29.049     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13729    | 0.13729    | 0.13729    |   0.0 |  0.47
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24622    | 0.24622    | 0.24622    |   0.0 |  0.84
Other   |            | 0.05289    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612562 ave 612562 max 612562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612562
Ave neighs/atom = 306.281
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 = 272.832416106551, Press = 20.8902020183882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17338.141   -17338.141   -17409.804   -17409.804     277.3424     277.3424    31495.841    31495.841    3837.3013    3837.3013 
    8000    -17340.32    -17340.32   -17410.288   -17410.288    270.78375    270.78375    31537.005    31537.005   -603.16841   -603.16841 
Loop time of 27.2917 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.166 ns/day, 7.581 hours/ns, 36.641 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.015     | 27.015     | 27.015     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10096    | 0.10096    | 0.10096    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16306    | 0.16306    | 0.16306    |   0.0 |  0.60
Other   |            | 0.01292    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  614160 ave 614160 max 614160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614160
Ave neighs/atom = 307.08
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 = 272.832448722146, Press = 22.663148151604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17340.32    -17340.32   -17410.288   -17410.288    270.78375    270.78375    31537.005    31537.005   -603.16841   -603.16841 
    9000    -17337.28    -17337.28   -17409.381   -17409.381    279.03758    279.03758    31550.317    31550.317   -1747.7132   -1747.7132 
Loop time of 27.2315 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.173 ns/day, 7.564 hours/ns, 36.722 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.897     | 26.897     | 26.897     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10133    | 0.10133    | 0.10133    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22025    | 0.22025    | 0.22025    |   0.0 |  0.81
Other   |            | 0.01282    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612718 ave 612718 max 612718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612718
Ave neighs/atom = 306.359
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 = 272.873162360534, Press = 4.69448935706871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17337.28    -17337.28   -17409.381   -17409.381    279.03758    279.03758    31550.317    31550.317   -1747.7132   -1747.7132 
   10000   -17340.815   -17340.815   -17408.779   -17408.779     263.0293     263.0293    31529.758    31529.758    332.31278    332.31278 
Loop time of 27.1445 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.183 ns/day, 7.540 hours/ns, 36.840 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.769     | 26.769     | 26.769     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07671    | 0.07671    | 0.07671    |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26552    | 0.26552    | 0.26552    |   0.0 |  0.98
Other   |            | 0.03299    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  611932 ave 611932 max 611932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611932
Ave neighs/atom = 305.966
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 = 272.986313165721, Press = 3.30694599472793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17340.815   -17340.815   -17408.779   -17408.779     263.0293     263.0293    31529.758    31529.758    332.31278    332.31278 
   11000   -17339.814   -17339.814   -17408.754   -17408.754    266.80376    266.80376    31521.794    31521.794    1193.1742    1193.1742 
Loop time of 25.3338 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.037 hours/ns, 39.473 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.054     | 25.054     | 25.054     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061198   | 0.061198   | 0.061198   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20595    | 0.20595    | 0.20595    |   0.0 |  0.81
Other   |            | 0.01304    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612990 ave 612990 max 612990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612990
Ave neighs/atom = 306.495
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 = 273.017557812962, Press = 3.02329469669018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17339.814   -17339.814   -17408.754   -17408.754    266.80376    266.80376    31521.794    31521.794    1193.1742    1193.1742 
   12000   -17337.397   -17337.397    -17408.74    -17408.74    276.10356    276.10356    31526.167    31526.167    784.57322    784.57322 
Loop time of 26.4534 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.266 ns/day, 7.348 hours/ns, 37.802 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    | 26.152     | 26.152     | 26.152     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040807   | 0.040807   | 0.040807   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22726    | 0.22726    | 0.22726    |   0.0 |  0.86
Other   |            | 0.03288    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613306 ave 613306 max 613306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613306
Ave neighs/atom = 306.653
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 = 273.111275857888, Press = 10.5232878578561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17337.397   -17337.397    -17408.74    -17408.74    276.10356    276.10356    31526.167    31526.167    784.57322    784.57322 
   13000   -17339.276   -17339.276   -17408.555   -17408.555    268.11703    268.11703    31573.271    31573.271   -4237.3637   -4237.3637 
Loop time of 25.9273 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.332 ns/day, 7.202 hours/ns, 38.569 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.608     | 25.608     | 25.608     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060564   | 0.060564   | 0.060564   |   0.0 |  0.23
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20562    | 0.20562    | 0.20562    |   0.0 |  0.79
Other   |            | 0.05286    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613144 ave 613144 max 613144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613144
Ave neighs/atom = 306.572
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 = 273.323969271987, Press = 1.66551866847572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17339.276   -17339.276   -17408.555   -17408.555    268.11703    268.11703    31573.271    31573.271   -4237.3637   -4237.3637 
   14000    -17341.28    -17341.28   -17411.007   -17411.007    269.85065    269.85065    31540.042    31540.042   -993.04421   -993.04421 
Loop time of 25.2007 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.428 ns/day, 7.000 hours/ns, 39.681 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.911     | 24.911     | 24.911     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10077    | 0.10077    | 0.10077    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17604    | 0.17604    | 0.17604    |   0.0 |  0.70
Other   |            | 0.01282    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  610996 ave 610996 max 610996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610996
Ave neighs/atom = 305.498
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 = 273.299377800151, Press = -1.51821837470722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17341.28    -17341.28   -17411.007   -17411.007    269.85065    269.85065    31540.042    31540.042   -993.04421   -993.04421 
   15000   -17338.149   -17338.149   -17409.823   -17409.823    277.38523    277.38523     31507.26     31507.26    2609.9016    2609.9016 
Loop time of 24.7195 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.495 ns/day, 6.867 hours/ns, 40.454 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.42      | 24.42      | 24.42      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060799   | 0.060799   | 0.060799   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20623    | 0.20623    | 0.20623    |   0.0 |  0.83
Other   |            | 0.03289    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613028 ave 613028 max 613028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613028
Ave neighs/atom = 306.514
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 = 273.330805296734, Press = -0.758993465347231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17338.149   -17338.149   -17409.823   -17409.823    277.38523    277.38523     31507.26     31507.26    2609.9016    2609.9016 
   16000   -17338.314   -17338.314   -17411.266   -17411.266    282.33151    282.33151    31510.727    31510.727    2085.2863    2085.2863 
Loop time of 23.1547 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.731 ns/day, 6.432 hours/ns, 43.188 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.895     | 22.895     | 22.895     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080627   | 0.080627   | 0.080627   |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14636    | 0.14636    | 0.14636    |   0.0 |  0.63
Other   |            | 0.03296    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613390 ave 613390 max 613390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613390
Ave neighs/atom = 306.695
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 = 273.356478132062, Press = 5.71692971481864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17338.314   -17338.314   -17411.266   -17411.266    282.33151    282.33151    31510.727    31510.727    2085.2863    2085.2863 
   17000   -17340.877   -17340.877   -17409.878   -17409.878    267.04108    267.04108    31535.739    31535.739   -474.89071   -474.89071 
Loop time of 23.0218 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.753 ns/day, 6.395 hours/ns, 43.437 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.722     | 22.722     | 22.722     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060747   | 0.060747   | 0.060747   |   0.0 |  0.26
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.20642    | 0.20642    | 0.20642    |   0.0 |  0.90
Other   |            | 0.03301    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613630 ave 613630 max 613630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613630
Ave neighs/atom = 306.815
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 = 273.393764045668, Press = 3.70074082090677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17340.877   -17340.877   -17409.878   -17409.878    267.04108    267.04108    31535.739    31535.739   -474.89071   -474.89071 
   18000   -17338.956   -17338.956   -17410.518   -17410.518    276.95362    276.95362    31547.029    31547.029   -1628.6039   -1628.6039 
Loop time of 23.5186 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.674 ns/day, 6.533 hours/ns, 42.520 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.298     | 23.298     | 23.298     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080435   | 0.080435   | 0.080435   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12688    | 0.12688    | 0.12688    |   0.0 |  0.54
Other   |            | 0.013      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612730 ave 612730 max 612730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612730
Ave neighs/atom = 306.365
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 = 273.372673614136, Press = 1.3138183102297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17338.956   -17338.956   -17410.518   -17410.518    276.95362    276.95362    31547.029    31547.029   -1628.6039   -1628.6039 
   19000   -17340.006   -17340.006   -17409.547   -17409.547    269.13389    269.13389    31524.749    31524.749    748.43717    748.43717 
Loop time of 23.1038 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.740 ns/day, 6.418 hours/ns, 43.283 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.912     | 22.912     | 22.912     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040909   | 0.040909   | 0.040909   |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13624    | 0.13624    | 0.13624    |   0.0 |  0.59
Other   |            | 0.01433    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612008 ave 612008 max 612008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612008
Ave neighs/atom = 306.004
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 = 273.140491638972, Press = 0.289027570124643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17340.006   -17340.006   -17409.547   -17409.547    269.13389    269.13389    31524.749    31524.749    748.43717    748.43717 
   20000   -17340.731   -17340.731   -17409.794   -17409.794    267.28176    267.28176    31519.106    31519.106    1305.4791    1305.4791 
Loop time of 23.1588 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.731 ns/day, 6.433 hours/ns, 43.180 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.869     | 22.869     | 22.869     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060566   | 0.060566   | 0.060566   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19646    | 0.19646    | 0.19646    |   0.0 |  0.85
Other   |            | 0.03286    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613120 ave 613120 max 613120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613120
Ave neighs/atom = 306.56
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 = 273.163558221091, Press = 2.69605077702492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17340.731   -17340.731   -17409.794   -17409.794    267.28176    267.28176    31519.106    31519.106    1305.4791    1305.4791 
   21000   -17338.733   -17338.733   -17407.664   -17407.664    266.76872    266.76872    31538.339    31538.339   -367.10928   -367.10928 
Loop time of 21.8382 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.956 ns/day, 6.066 hours/ns, 45.791 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.679     | 21.679     | 21.679     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040449   | 0.040449   | 0.040449   |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.10608    | 0.10608    | 0.10608    |   0.0 |  0.49
Other   |            | 0.01285    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612888 ave 612888 max 612888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612888
Ave neighs/atom = 306.444
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 = 273.147633940856, Press = 1.53889622486283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17338.733   -17338.733   -17407.664   -17407.664    266.76872    266.76872    31538.339    31538.339   -367.10928   -367.10928 
   22000   -17340.106   -17340.106   -17411.093   -17411.093    274.72862    274.72862     31537.71     31537.71   -779.31661   -779.31661 
Loop time of 17.1809 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.029 ns/day, 4.772 hours/ns, 58.204 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.962     | 16.962     | 16.962     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078967   | 0.078967   | 0.078967   |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.12706    | 0.12706    | 0.12706    |   0.0 |  0.74
Other   |            | 0.01295    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612032 ave 612032 max 612032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612032
Ave neighs/atom = 306.016
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31531.9021389334

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0