# 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 4.032082748413087*${_u_distance}
variable latticeconst_converted equal 4.032082748413087*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208274841309
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002
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 65552.3565796382    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3565796382*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3565796382 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.144   -13309.144       -13440       -13440       253.15       253.15    65552.357    65552.357    2132.1976    2132.1976 
    1000   -13172.174   -13172.174   -13311.731   -13311.731    269.98319    269.98319    66372.883    66372.883   -73.557351   -73.557351 
Loop time of 29.0825 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.971 ns/day, 8.078 hours/ns, 34.385 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.299     | 28.299     | 28.299     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069303   | 0.069303   | 0.069303   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.57367    | 0.57367    | 0.57367    |   0.0 |  1.97
Other   |            | 0.1402     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13172.174   -13172.174   -13311.731   -13311.731    269.98319    269.98319    66372.883    66372.883   -73.557351   -73.557351 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12809    251.12809    66381.499    66381.499   -434.59174   -434.59174 
Loop time of 34.4525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.808     | 33.808     | 33.808     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12951    | 0.12951    | 0.12951    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49445    | 0.49445    | 0.49445    |   0.0 |  1.44
Other   |            | 0.02014    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428712 ave 428712 max 428712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428712
Ave neighs/atom = 107.178
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12809    251.12809    66381.499    66381.499   -434.59174   -434.59174 
    3000   -13179.524   -13179.524   -13310.922   -13310.922    254.19905    254.19905    66339.069    66339.069   -51.936043   -51.936043 
Loop time of 34.2574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.522 ns/day, 9.516 hours/ns, 29.191 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.434     | 33.434     | 33.434     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12861    | 0.12861    | 0.12861    |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.64488    | 0.64488    | 0.64488    |   0.0 |  1.88
Other   |            | 0.04971    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428496 ave 428496 max 428496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428496
Ave neighs/atom = 107.124
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13179.524   -13179.524   -13310.922   -13310.922    254.19905    254.19905    66339.069    66339.069   -51.936043   -51.936043 
    4000   -13176.075   -13176.075   -13307.587   -13307.587    254.41787    254.41787    66290.784    66290.784    815.95689    815.95689 
Loop time of 34.2436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.523 ns/day, 9.512 hours/ns, 29.203 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.423     | 33.423     | 33.423     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.38
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.64254    | 0.64254    | 0.64254    |   0.0 |  1.88
Other   |            | 0.04972    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429764 ave 429764 max 429764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429764
Ave neighs/atom = 107.441
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13176.075   -13176.075   -13307.587   -13307.587    254.41787    254.41787    66290.784    66290.784    815.95689    815.95689 
    5000   -13181.424   -13181.424   -13310.609   -13310.609    249.91688    249.91688    66393.396    66393.396   -642.78761   -642.78761 
Loop time of 34.3828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.551 hours/ns, 29.084 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.412     | 33.412     | 33.412     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24895    | 0.24895    | 0.24895    |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.61211    | 0.61211    | 0.61211    |   0.0 |  1.78
Other   |            | 0.1099     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430624 ave 430624 max 430624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430624
Ave neighs/atom = 107.656
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 = 250.924183035244, Press = 543.396337132121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13181.424   -13181.424   -13310.609   -13310.609    249.91688    249.91688    66393.396    66393.396   -642.78761   -642.78761 
    6000   -13176.315   -13176.315   -13308.893   -13308.893    256.48135    256.48135    66400.519    66400.519   -596.81764   -596.81764 
Loop time of 34.3848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.666     | 33.666     | 33.666     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12874    | 0.12874    | 0.12874    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57009    | 0.57009    | 0.57009    |   0.0 |  1.66
Other   |            | 0.01962    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428278 ave 428278 max 428278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428278
Ave neighs/atom = 107.07
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 = 253.028841338026, Press = 5.062617703008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13176.315   -13176.315   -13308.893   -13308.893    256.48135    256.48135    66400.519    66400.519   -596.81764   -596.81764 
    7000   -13179.971   -13179.971   -13310.498   -13310.498    252.51293    252.51293    66267.906    66267.906    896.25012    896.25012 
Loop time of 34.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.526 ns/day, 9.500 hours/ns, 29.240 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.133     | 33.133     | 33.133     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12896    | 0.12896    | 0.12896    |   0.0 |  0.38
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.82781    | 0.82781    | 0.82781    |   0.0 |  2.42
Other   |            | 0.1099     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428182 ave 428182 max 428182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428182
Ave neighs/atom = 107.046
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.964992278168, Press = 13.3769086468598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13179.971   -13179.971   -13310.498   -13310.498    252.51293    252.51293    66267.906    66267.906    896.25012    896.25012 
    8000   -13178.847   -13178.847   -13309.482   -13309.482    252.72371    252.72371    66348.092    66348.092    59.625001    59.625001 
Loop time of 34.1724 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.528 ns/day, 9.492 hours/ns, 29.263 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.258     | 33.258     | 33.258     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038756   | 0.038756   | 0.038756   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.79613    | 0.79613    | 0.79613    |   0.0 |  2.33
Other   |            | 0.0797     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430954 ave 430954 max 430954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430954
Ave neighs/atom = 107.739
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 = 253.076362166282, Press = 14.8098953184394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13178.847   -13178.847   -13309.482   -13309.482    252.72371    252.72371    66348.092    66348.092    59.625001    59.625001 
    9000   -13176.654   -13176.654   -13309.046   -13309.046    256.12143    256.12143    66399.808    66399.808   -480.60982   -480.60982 
Loop time of 33.3357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.622     | 32.622     | 32.622     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19859    | 0.19859    | 0.19859    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46514    | 0.46514    | 0.46514    |   0.0 |  1.40
Other   |            | 0.0495     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429364 ave 429364 max 429364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429364
Ave neighs/atom = 107.341
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 = 252.857019226463, Press = 7.56717152826038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13176.654   -13176.654   -13309.046   -13309.046    256.12143    256.12143    66399.808    66399.808   -480.60982   -480.60982 
   10000    -13180.57    -13180.57   -13309.728   -13309.728    249.86552    249.86552    66328.227    66328.227    213.92736    213.92736 
Loop time of 33.6574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.349 hours/ns, 29.711 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.669     | 32.669     | 32.669     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14905    | 0.14905    | 0.14905    |   0.0 |  0.44
Output  | 0.0020609  | 0.0020609  | 0.0020609  |   0.0 |  0.01
Modify  | 0.69764    | 0.69764    | 0.69764    |   0.0 |  2.07
Other   |            | 0.14       |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428458 ave 428458 max 428458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428458
Ave neighs/atom = 107.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.839551104989, Press = 4.16131424402814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13180.57    -13180.57   -13309.728   -13309.728    249.86552    249.86552    66328.227    66328.227    213.92736    213.92736 
   11000   -13174.747   -13174.747   -13310.073   -13310.073    261.79647    261.79647    66339.772    66339.772    211.07059    211.07059 
Loop time of 33.8167 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.555 ns/day, 9.394 hours/ns, 29.571 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.947     | 32.947     | 32.947     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20978    | 0.20978    | 0.20978    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.63907    | 0.63907    | 0.63907    |   0.0 |  1.89
Other   |            | 0.02123    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429862 ave 429862 max 429862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429862
Ave neighs/atom = 107.466
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 = 252.974828726835, Press = 6.9933364484521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13174.747   -13174.747   -13310.073   -13310.073    261.79647    261.79647    66339.772    66339.772    211.07059    211.07059 
   12000   -13180.144   -13180.144   -13308.954   -13308.954    249.19239    249.19239    66348.738    66348.738   -43.096663   -43.096663 
Loop time of 33.7637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.618 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.846     | 32.846     | 32.846     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09916    | 0.09916    | 0.09916    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.7083     | 0.7083     | 0.7083     |   0.0 |  2.10
Other   |            | 0.11       |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429898 ave 429898 max 429898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429898
Ave neighs/atom = 107.475
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 = 252.984854230253, Press = 4.59984652983986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13180.144   -13180.144   -13308.954   -13308.954    249.19239    249.19239    66348.738    66348.738   -43.096663   -43.096663 
   13000   -13176.035   -13176.035   -13308.844   -13308.844     256.9279     256.9279     66353.33     66353.33    9.0737668    9.0737668 
Loop time of 33.8376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.553 ns/day, 9.399 hours/ns, 29.553 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.002     | 33.002     | 33.002     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099654   | 0.099654   | 0.099654   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.64613    | 0.64613    | 0.64613    |   0.0 |  1.91
Other   |            | 0.08976    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429320 ave 429320 max 429320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429320
Ave neighs/atom = 107.33
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 = 252.765586911666, Press = 1.15148903880669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13176.035   -13176.035   -13308.844   -13308.844     256.9279     256.9279     66353.33     66353.33    9.0737668    9.0737668 
   14000   -13182.537   -13182.537   -13312.651   -13312.651    251.71457    251.71457    66247.895    66247.895    1010.8314    1010.8314 
Loop time of 33.9114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.420 hours/ns, 29.489 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.009     | 33.009     | 33.009     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0592     | 0.0592     | 0.0592     |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.76956    | 0.76956    | 0.76956    |   0.0 |  2.27
Other   |            | 0.07361    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429282 ave 429282 max 429282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429282
Ave neighs/atom = 107.32
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 = 252.70243895404, Press = 5.31857351597095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13182.537   -13182.537   -13312.651   -13312.651    251.71457    251.71457    66247.895    66247.895    1010.8314    1010.8314 
   15000   -13177.854   -13177.854   -13308.707   -13308.707    253.14281    253.14281    66418.122    66418.122   -786.87622   -786.87622 
Loop time of 33.5303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.577 ns/day, 9.314 hours/ns, 29.824 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.756     | 32.756     | 32.756     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1588     | 0.1588     | 0.1588     |   0.0 |  0.47
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.53551    | 0.53551    | 0.53551    |   0.0 |  1.60
Other   |            | 0.07993    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  431452 ave 431452 max 431452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431452
Ave neighs/atom = 107.863
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 = 252.672232486388, Press = 6.49732764795257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13177.854   -13177.854   -13308.707   -13308.707    253.14281    253.14281    66418.122    66418.122   -786.87622   -786.87622 
   16000   -13178.523   -13178.523   -13309.398   -13309.398    253.18726    253.18726    66407.053    66407.053   -734.51222   -734.51222 
Loop time of 33.3409 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.591 ns/day, 9.261 hours/ns, 29.993 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.315     | 32.315     | 32.315     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20876    | 0.20876    | 0.20876    |   0.0 |  0.63
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.65687    | 0.65687    | 0.65687    |   0.0 |  1.97
Other   |            | 0.1599     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427846 ave 427846 max 427846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427846
Ave neighs/atom = 106.962
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 = 252.674616391848, Press = 0.55285234633346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13178.523   -13178.523   -13309.398   -13309.398    253.18726    253.18726    66407.053    66407.053   -734.51222   -734.51222 
   17000   -13181.499   -13181.499   -13312.888   -13312.888    254.18123    254.18123    66277.824    66277.824     657.6866     657.6866 
Loop time of 33.9765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.543 ns/day, 9.438 hours/ns, 29.432 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.251     | 33.251     | 33.251     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21888    | 0.21888    | 0.21888    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45607    | 0.45607    | 0.45607    |   0.0 |  1.34
Other   |            | 0.05019    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428262 ave 428262 max 428262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428262
Ave neighs/atom = 107.066
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 = 252.685433876027, Press = 2.0877476803697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13181.499   -13181.499   -13312.888   -13312.888    254.18123    254.18123    66277.824    66277.824     657.6866     657.6866 
   18000   -13177.821   -13177.821   -13309.085   -13309.085    253.93946    253.93946    66346.606    66346.606   -57.989928   -57.989928 
Loop time of 32.4595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.017 hours/ns, 30.808 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.501     | 31.501     | 31.501     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26383    | 0.26383    | 0.26383    |   0.0 |  0.81
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.61753    | 0.61753    | 0.61753    |   0.0 |  1.90
Other   |            | 0.07734    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430596 ave 430596 max 430596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430596
Ave neighs/atom = 107.649
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 = 252.645751566101, Press = 3.66708236556526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13177.821   -13177.821   -13309.085   -13309.085    253.93946    253.93946    66346.606    66346.606   -57.989928   -57.989928 
   19000   -13178.887   -13178.887   -13310.751   -13310.751    255.09864    255.09864    66404.764    66404.764   -752.20377   -752.20377 
Loop time of 31.4379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.748 ns/day, 8.733 hours/ns, 31.809 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.703     | 30.703     | 30.703     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098601   | 0.098601   | 0.098601   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56627    | 0.56627    | 0.56627    |   0.0 |  1.80
Other   |            | 0.06975    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429534 ave 429534 max 429534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429534
Ave neighs/atom = 107.383
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 = 252.707012563041, Press = 2.01610456428148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13178.887   -13178.887   -13310.751   -13310.751    255.09864    255.09864    66404.764    66404.764   -752.20377   -752.20377 
   20000   -13173.289   -13173.289   -13305.281   -13305.281    255.34785    255.34785    66380.595    66380.595   -37.473713   -37.473713 
Loop time of 32.7533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.638 ns/day, 9.098 hours/ns, 30.531 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.845     | 31.845     | 31.845     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22903    | 0.22903    | 0.22903    |   0.0 |  0.70
Output  | 0.030078   | 0.030078   | 0.030078   |   0.0 |  0.09
Modify  | 0.57987    | 0.57987    | 0.57987    |   0.0 |  1.77
Other   |            | 0.06974    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428060 ave 428060 max 428060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428060
Ave neighs/atom = 107.015
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 = 252.796744623082, Press = 1.69483700874509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13173.289   -13173.289   -13305.281   -13305.281    255.34785    255.34785    66380.595    66380.595   -37.473713   -37.473713 
   21000     -13179.8     -13179.8   -13308.952   -13308.952    249.85386    249.85386    66299.109    66299.109    504.20198    504.20198 
Loop time of 30.4796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.467 hours/ns, 32.809 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.756     | 29.756     | 29.756     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068239   | 0.068239   | 0.068239   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.63589    | 0.63589    | 0.63589    |   0.0 |  2.09
Other   |            | 0.01966    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429260 ave 429260 max 429260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429260
Ave neighs/atom = 107.315
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 = 252.848483202377, Press = 2.36720568993203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -13179.8     -13179.8   -13308.952   -13308.952    249.85386    249.85386    66299.109    66299.109    504.20198    504.20198 
   22000   -13174.746   -13174.746   -13308.201   -13308.201    258.17721    258.17721    66428.301    66428.301   -801.34603   -801.34603 
Loop time of 29.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.056 hours/ns, 34.479 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.036     | 28.036     | 28.036     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24898    | 0.24898    | 0.24898    |   0.0 |  0.86
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.65761    | 0.65761    | 0.65761    |   0.0 |  2.27
Other   |            | 0.06008    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430458 ave 430458 max 430458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430458
Ave neighs/atom = 107.615
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 = 252.906151013573, Press = 1.49360597161122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13174.746   -13174.746   -13308.201   -13308.201    258.17721    258.17721    66428.301    66428.301   -801.34603   -801.34603 
   23000   -13180.585   -13180.585    -13312.11    -13312.11    254.44249    254.44249    66331.856    66331.856    -63.73007    -63.73007 
Loop time of 26.6232 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.245 ns/day, 7.395 hours/ns, 37.561 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.035     | 26.035     | 26.035     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09855    | 0.09855    | 0.09855    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47027    | 0.47027    | 0.47027    |   0.0 |  1.77
Other   |            | 0.01965    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427418 ave 427418 max 427418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427418
Ave neighs/atom = 106.855
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
66348.7950172765

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0