# 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 4.032082897424699*${_u_distance}
variable latticeconst_converted equal 4.032082897424699*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0320828974247
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 = 0.000375986 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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_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 65552.3638473927    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3638473927/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3638473927/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3638473927/(1*1*${_u_distance})
variable      V0_metal equal 65552.3638473927/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3638473927*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3638473927 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    65552.364    65552.364    2132.1769    2132.1769 
    1000   -13172.173   -13172.173   -13311.731   -13311.731    269.98278    269.98278    66372.891    66372.891   -73.440138   -73.440138 
Loop time of 20.0121 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.317 ns/day, 5.559 hours/ns, 49.970 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.494     | 19.494     | 19.494     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080255   | 0.080255   | 0.080255   |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.3676     | 0.3676     | 0.3676     |   0.0 |  1.84
Other   |            | 0.07029    |            |       |  0.35

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   -13172.173   -13172.173   -13311.731   -13311.731    269.98278    269.98278    66372.891    66372.891   -73.440138   -73.440138 
    2000   -13179.958   -13179.958   -13309.768   -13309.768     251.1275     251.1275    66381.529    66381.529   -435.32711   -435.32711 
Loop time of 19.7902 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.366 ns/day, 5.497 hours/ns, 50.530 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.435     | 19.435     | 19.435     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060721   | 0.060721   | 0.060721   |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.27424    | 0.27424    | 0.27424    |   0.0 |  1.39
Other   |            | 0.02023    |            |       |  0.10

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:  428708 ave 428708 max 428708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428708
Ave neighs/atom = 107.177
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   -13309.768   -13309.768     251.1275     251.1275    66381.529    66381.529   -435.32711   -435.32711 
    3000   -13179.523   -13179.523   -13310.924   -13310.924    254.20331    254.20331    66339.006    66339.006   -50.667743   -50.667743 
Loop time of 21.2708 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.062 ns/day, 5.909 hours/ns, 47.013 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.806     | 20.806     | 20.806     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16105    | 0.16105    | 0.16105    |   0.0 |  0.76
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.2637     | 0.2637     | 0.2637     |   0.0 |  1.24
Other   |            | 0.04015    |            |       |  0.19

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:  428510 ave 428510 max 428510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428510
Ave neighs/atom = 107.127
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   -13179.523   -13179.523   -13310.924   -13310.924    254.20331    254.20331    66339.006    66339.006   -50.667743   -50.667743 
    4000   -13176.076   -13176.076   -13307.596   -13307.596    254.43396    254.43396    66290.828    66290.828    815.66486    815.66486 
Loop time of 20.6704 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.180 ns/day, 5.742 hours/ns, 48.378 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.123     | 20.123     | 20.123     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16145    | 0.16145    | 0.16145    |   0.0 |  0.78
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34594    | 0.34594    | 0.34594    |   0.0 |  1.67
Other   |            | 0.04046    |            |       |  0.20

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:  429752 ave 429752 max 429752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429752
Ave neighs/atom = 107.438
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   -13176.076   -13176.076   -13307.596   -13307.596    254.43396    254.43396    66290.828    66290.828    815.66486    815.66486 
    5000   -13181.424   -13181.424   -13310.615   -13310.615    249.92896    249.92896    66393.423    66393.423   -642.83049   -642.83049 
Loop time of 22.3663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.710 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.76      | 21.76      | 21.76      |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44547    | 0.44547    | 0.44547    |   0.0 |  1.99
Other   |            | 0.04029    |            |       |  0.18

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:  430634 ave 430634 max 430634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430634
Ave neighs/atom = 107.659
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 = 250.927801440638, Press = 543.656457346212
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   -13310.615   -13310.615    249.92896    249.92896    66393.423    66393.423   -642.83049   -642.83049 
    6000    -13176.31    -13176.31   -13308.893   -13308.893    256.48986    256.48986    66400.483    66400.483   -596.72562   -596.72562 
Loop time of 23.0873 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.742 ns/day, 6.413 hours/ns, 43.314 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.391     | 22.391     | 22.391     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090441   | 0.090441   | 0.090441   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54551    | 0.54551    | 0.54551    |   0.0 |  2.36
Other   |            | 0.06039    |            |       |  0.26

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:  428284 ave 428284 max 428284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428284
Ave neighs/atom = 107.071
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 = 253.028685842193, Press = 5.07731014383747
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    -13176.31    -13176.31   -13308.893   -13308.893    256.48986    256.48986    66400.483    66400.483   -596.72562   -596.72562 
    7000   -13179.967   -13179.967   -13310.518   -13310.518    252.55973    252.55973    66267.963    66267.963    895.56703    895.56703 
Loop time of 23.3059 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.707 ns/day, 6.474 hours/ns, 42.908 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.822     | 22.822     | 22.822     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10196    | 0.10196    | 0.10196    |   0.0 |  0.44
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31099    | 0.31099    | 0.31099    |   0.0 |  1.33
Other   |            | 0.07054    |            |       |  0.30

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:  428152 ave 428152 max 428152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428152
Ave neighs/atom = 107.038
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 = 252.964932799462, Press = 13.3739151911065
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   -13179.967   -13179.967   -13310.518   -13310.518    252.55973    252.55973    66267.963    66267.963    895.56703    895.56703 
    8000   -13179.031   -13179.031   -13309.539   -13309.539    252.47617    252.47617    66347.701    66347.701    59.118328    59.118328 
Loop time of 21.5676 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.006 ns/day, 5.991 hours/ns, 46.366 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.084     | 21.084     | 21.084     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080824   | 0.080824   | 0.080824   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3621     | 0.3621     | 0.3621     |   0.0 |  1.68
Other   |            | 0.04046    |            |       |  0.19

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:  430980 ave 430980 max 430980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430980
Ave neighs/atom = 107.745
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 = 253.071876112674, Press = 14.7464960529074
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   -13179.031   -13179.031   -13309.539   -13309.539    252.47617    252.47617    66347.701    66347.701    59.118328    59.118328 
    9000   -13176.724   -13176.724   -13309.104   -13309.104    256.09809    256.09809    66398.414    66398.414   -467.18024   -467.18024 
Loop time of 19.8082 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.362 ns/day, 5.502 hours/ns, 50.484 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.176     | 19.176     | 19.176     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1809     | 0.1809     | 0.1809     |   0.0 |  0.91
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41115    | 0.41115    | 0.41115    |   0.0 |  2.08
Other   |            | 0.04022    |            |       |  0.20

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:  429354 ave 429354 max 429354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429354
Ave neighs/atom = 107.338
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 = 252.830493196683, Press = 7.53053473852682
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   -13176.724   -13176.724   -13309.104   -13309.104    256.09809    256.09809    66398.414    66398.414   -467.18024   -467.18024 
   10000   -13179.908   -13179.908   -13309.294   -13309.294    250.30637    250.30637    66331.882    66331.882    206.34638    206.34638 
Loop time of 22.6307 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.818 ns/day, 6.286 hours/ns, 44.188 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.073     | 22.073     | 22.073     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080166   | 0.080166   | 0.080166   |   0.0 |  0.35
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.43723    | 0.43723    | 0.43723    |   0.0 |  1.93
Other   |            | 0.04017    |            |       |  0.18

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:  428434 ave 428434 max 428434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428434
Ave neighs/atom = 107.109
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 = 252.838612579123, Press = 4.05768106989831
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   -13179.908   -13179.908   -13309.294   -13309.294    250.30637    250.30637    66331.882    66331.882    206.34638    206.34638 
   11000   -13176.118   -13176.118   -13310.753   -13310.753    260.46102    260.46102    66334.244    66334.244    232.02015    232.02015 
Loop time of 23.8712 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.619 ns/day, 6.631 hours/ns, 41.892 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.109     | 23.109     | 23.109     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52249    | 0.52249    | 0.52249    |   0.0 |  2.19
Other   |            | 0.1199     |            |       |  0.50

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:  429780 ave 429780 max 429780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429780
Ave neighs/atom = 107.445
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 = 252.945418326433, Press = 6.90671696344478
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   -13176.118   -13176.118   -13310.753   -13310.753    260.46102    260.46102    66334.244    66334.244    232.02015    232.02015 
   12000   -13180.905   -13180.905   -13309.391   -13309.391    248.56487    248.56487    66356.217    66356.217   -170.64128   -170.64128 
Loop time of 25.5654 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.380 ns/day, 7.101 hours/ns, 39.115 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    | 25.039     | 25.039     | 25.039     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079937   | 0.079937   | 0.079937   |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36605    | 0.36605    | 0.36605    |   0.0 |  1.43
Other   |            | 0.08013    |            |       |  0.31

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:  430170 ave 430170 max 430170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430170
Ave neighs/atom = 107.543
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 = 253.009834605618, Press = 4.48611465293433
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   -13180.905   -13180.905   -13309.391   -13309.391    248.56487    248.56487    66356.217    66356.217   -170.64128   -170.64128 
   13000   -13178.495   -13178.495   -13309.937   -13309.937    254.28436    254.28436    66363.707    66363.707   -200.31361   -200.31361 
Loop time of 24.5523 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.519 ns/day, 6.820 hours/ns, 40.729 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.005     | 24.005     | 24.005     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059858   | 0.059858   | 0.059858   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38719    | 0.38719    | 0.38719    |   0.0 |  1.58
Other   |            | 0.1002     |            |       |  0.41

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:  429056 ave 429056 max 429056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429056
Ave neighs/atom = 107.264
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 = 253.090687409274, Press = 0.598096814337389
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   -13178.495   -13178.495   -13309.937   -13309.937    254.28436    254.28436    66363.707    66363.707   -200.31361   -200.31361 
   14000   -13174.401   -13174.401    -13308.45    -13308.45     259.3262     259.3262    66282.377    66282.377    947.13076    947.13076 
Loop time of 25.1327 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.438 ns/day, 6.981 hours/ns, 39.789 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    | 24.537     | 24.537     | 24.537     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10986    | 0.10986    | 0.10986    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44578    | 0.44578    | 0.44578    |   0.0 |  1.77
Other   |            | 0.04011    |            |       |  0.16

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:  428656 ave 428656 max 428656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428656
Ave neighs/atom = 107.164
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 = 253.129604093823, Press = 3.61046758821065
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   -13174.401   -13174.401    -13308.45    -13308.45     259.3262     259.3262    66282.377    66282.377    947.13076    947.13076 
   15000   -13179.789   -13179.789   -13308.571   -13308.571    249.13715    249.13715    66361.381    66361.381   -141.21569   -141.21569 
Loop time of 24.8321 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.479 ns/day, 6.898 hours/ns, 40.270 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.408     | 24.408     | 24.408     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079648   | 0.079648   | 0.079648   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32498    | 0.32498    | 0.32498    |   0.0 |  1.31
Other   |            | 0.01971    |            |       |  0.08

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:  430754 ave 430754 max 430754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430754
Ave neighs/atom = 107.689
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 = 253.202783261784, Press = 7.12477852452862
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   -13179.789   -13179.789   -13308.571   -13308.571    249.13715    249.13715    66361.381    66361.381   -141.21569   -141.21569 
   16000   -13178.956   -13178.956   -13308.392   -13308.392    250.40197    250.40197    66440.535    66440.535   -1058.0983   -1058.0983 
Loop time of 24.4653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.532 ns/day, 6.796 hours/ns, 40.874 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.789     | 23.789     | 23.789     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061368   | 0.061368   | 0.061368   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55513    | 0.55513    | 0.55513    |   0.0 |  2.27
Other   |            | 0.05995    |            |       |  0.25

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:  429138 ave 429138 max 429138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429138
Ave neighs/atom = 107.284
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 = 253.325085920838, Press = 0.878370927004229
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   -13178.956   -13178.956   -13308.392   -13308.392    250.40197    250.40197    66440.535    66440.535   -1058.0983   -1058.0983 
   17000   -13176.585   -13176.585   -13308.228   -13308.228    254.67242    254.67242    66333.816    66333.816    196.49529    196.49529 
Loop time of 23.6106 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.659 ns/day, 6.558 hours/ns, 42.354 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.146     | 23.146     | 23.146     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2842     | 0.2842     | 0.2842     |   0.0 |  1.20
Other   |            | 0.07987    |            |       |  0.34

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:  427724 ave 427724 max 427724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427724
Ave neighs/atom = 106.931
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 = 253.285051938464, Press = 1.13142216402794
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   -13176.585   -13176.585   -13308.228   -13308.228    254.67242    254.67242    66333.816    66333.816    196.49529    196.49529 
   18000     -13182.3     -13182.3   -13311.656   -13311.656    250.24714    250.24714    66281.605    66281.605    581.48931    581.48931 
Loop time of 22.8489 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.766 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    | 22.423     | 22.423     | 22.423     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039625   | 0.039625   | 0.039625   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36595    | 0.36595    | 0.36595    |   0.0 |  1.60
Other   |            | 0.0199     |            |       |  0.09

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:  430014 ave 430014 max 430014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430014
Ave neighs/atom = 107.504
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 = 253.20683229191, Press = 2.01436790071933
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     -13182.3     -13182.3   -13311.656   -13311.656    250.24714    250.24714    66281.605    66281.605    581.48931    581.48931 
   19000   -13177.709   -13177.709   -13307.489   -13307.489    251.06857    251.06857     66359.52     66359.52   -87.155213   -87.155213 
Loop time of 22.4653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.846 ns/day, 6.240 hours/ns, 44.513 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.989     | 21.989     | 21.989     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12023    | 0.12023    | 0.12023    |   0.0 |  0.54
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31589    | 0.31589    | 0.31589    |   0.0 |  1.41
Other   |            | 0.03976    |            |       |  0.18

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:  430828 ave 430828 max 430828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430828
Ave neighs/atom = 107.707
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 = 253.161738891561, Press = 2.92967777161751
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   -13177.709   -13177.709   -13307.489   -13307.489    251.06857    251.06857     66359.52     66359.52   -87.155213   -87.155213 
   20000   -13180.128   -13180.128   -13309.404   -13309.404    250.09331    250.09331    66368.858    66368.858   -290.82453   -290.82453 
Loop time of 23.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.602 ns/day, 6.662 hours/ns, 41.694 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.444     | 23.444     | 23.444     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40565    | 0.40565    | 0.40565    |   0.0 |  1.69
Other   |            | 0.01983    |            |       |  0.08

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:  429166 ave 429166 max 429166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429166
Ave neighs/atom = 107.291
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 = 253.056690159823, Press = 1.83523309218969
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   -13180.128   -13180.128   -13309.404   -13309.404    250.09331    250.09331    66368.858    66368.858   -290.82453   -290.82453 
   21000   -13180.069   -13180.069   -13308.312   -13308.312    248.09464    248.09464    66338.036    66338.036    196.45958    196.45958 
Loop time of 23.6011 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.661 ns/day, 6.556 hours/ns, 42.371 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.068     | 23.068     | 23.068     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16977    | 0.16977    | 0.16977    |   0.0 |  0.72
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32398    | 0.32398    | 0.32398    |   0.0 |  1.37
Other   |            | 0.03965    |            |       |  0.17

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:  429286 ave 429286 max 429286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429286
Ave neighs/atom = 107.322
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 = 253.017929184765, Press = 1.10104653576094
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   -13180.069   -13180.069   -13308.312   -13308.312    248.09464    248.09464    66338.036    66338.036    196.45958    196.45958 
   22000   -13175.389   -13175.389   -13306.056   -13306.056    252.78436    252.78436    66331.038    66331.038    369.96235    369.96235 
Loop time of 20.2525 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.266 ns/day, 5.626 hours/ns, 49.377 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.907     | 19.907     | 19.907     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060363   | 0.060363   | 0.060363   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22494    | 0.22494    | 0.22494    |   0.0 |  1.11
Other   |            | 0.05975    |            |       |  0.30

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:  429744 ave 429744 max 429744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429744
Ave neighs/atom = 107.436
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 = 252.951557859595, Press = 1.494006204381
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   -13175.389   -13175.389   -13306.056   -13306.056    252.78436    252.78436    66331.038    66331.038    369.96235    369.96235 
   23000   -13182.268   -13182.268   -13311.724   -13311.724    250.44025    250.44025    66328.241    66328.241    52.294294    52.294294 
Loop time of 19.8382 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.355 ns/day, 5.511 hours/ns, 50.408 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.325     | 19.325     | 19.325     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10965    | 0.10965    | 0.10965    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38414    | 0.38414    | 0.38414    |   0.0 |  1.94
Other   |            | 0.01953    |            |       |  0.10

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:  429778 ave 429778 max 429778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429778
Ave neighs/atom = 107.445
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 = 252.955756044334, Press = 2.66646582892051
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 
   23000   -13182.268   -13182.268   -13311.724   -13311.724    250.44025    250.44025    66328.241    66328.241    52.294294    52.294294 
   24000   -13177.326   -13177.326   -13307.754   -13307.754    252.32112    252.32112    66456.955    66456.955   -1298.7006   -1298.7006 
Loop time of 20.7574 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.162 ns/day, 5.766 hours/ns, 48.176 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.375     | 20.375     | 20.375     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059632   | 0.059632   | 0.059632   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2834     | 0.2834     | 0.2834     |   0.0 |  1.37
Other   |            | 0.03949    |            |       |  0.19

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:  429954 ave 429954 max 429954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429954
Ave neighs/atom = 107.489
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 = 252.947893787799, Press = 1.03540477744991
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 
   24000   -13177.326   -13177.326   -13307.754   -13307.754    252.32112    252.32112    66456.955    66456.955   -1298.7006   -1298.7006 
   25000   -13173.951   -13173.951   -13308.893   -13308.893    261.05376    261.05376    66326.867    66326.867    351.58591    351.58591 
Loop time of 20.4448 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.226 ns/day, 5.679 hours/ns, 48.912 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20         | 20         | 20         |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040592   | 0.040592   | 0.040592   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36454    | 0.36454    | 0.36454    |   0.0 |  1.78
Other   |            | 0.03975    |            |       |  0.19

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:  427106 ave 427106 max 427106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427106
Ave neighs/atom = 106.776
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
66348.9121397453

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0