# 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 4.03330184519291*${_u_distance}
variable latticeconst_converted equal 4.03330184519291*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03330184519291
Lattice spacing in x,y,z = 4.0333 4.0333 4.0333
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.333 40.333 40.333)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000467062 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
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 65611.8336561544    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*1*${_u_distance})
variable      V0_metal equal 65611.8336561544/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65611.8336561544*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65611.8336561544 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13347.966   -13347.966   -13478.822   -13478.822       253.15       253.15    65611.834    65611.834    2130.2272    2130.2272 
    1000   -13198.195   -13198.195   -13332.021   -13332.021    258.89389    258.89389    66652.256    66652.256    735.32175    735.32175 
Loop time of 49.1225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.759 ns/day, 13.645 hours/ns, 20.357 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    | 48.183     | 48.183     | 48.183     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21928    | 0.21928    | 0.21928    |   0.0 |  0.45
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.65841    | 0.65841    | 0.65841    |   0.0 |  1.34
Other   |            | 0.0615     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13198.195   -13198.195   -13332.021   -13332.021    258.89389    258.89389    66652.256    66652.256    735.32175    735.32175 
    2000   -13214.636   -13214.636   -13344.085   -13344.085    250.42701    250.42701     66618.17     66618.17    67.342576    67.342576 
Loop time of 48.0658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.798 ns/day, 13.352 hours/ns, 20.805 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.258     | 47.258     | 47.258     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19881    | 0.19881    | 0.19881    |   0.0 |  0.41
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55716    | 0.55716    | 0.55716    |   0.0 |  1.16
Other   |            | 0.05134    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590770 ave 590770 max 590770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590770
Ave neighs/atom = 147.692
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13214.636   -13214.636   -13344.085   -13344.085    250.42701    250.42701     66618.17     66618.17    67.342576    67.342576 
    3000   -13204.068   -13204.068   -13336.241   -13336.241    255.69831    255.69831    66673.618    66673.618    187.79655    187.79655 
Loop time of 48.2801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.411 hours/ns, 20.712 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    | 47.388     | 47.388     | 47.388     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19136    | 0.19136    | 0.19136    |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.64062    | 0.64062    | 0.64062    |   0.0 |  1.33
Other   |            | 0.06015    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590098 ave 590098 max 590098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590098
Ave neighs/atom = 147.524
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13204.068   -13204.068   -13336.241   -13336.241    255.69831    255.69831    66673.618    66673.618    187.79655    187.79655 
    4000   -13212.372   -13212.372   -13341.348   -13341.348    249.51224    249.51224     66594.02     66594.02    591.84785    591.84785 
Loop time of 46.4999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.858 ns/day, 12.917 hours/ns, 21.505 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.728     | 45.728     | 45.728     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.39
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49784    | 0.49784    | 0.49784    |   0.0 |  1.07
Other   |            | 0.09136    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589868 ave 589868 max 589868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589868
Ave neighs/atom = 147.467
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13212.372   -13212.372   -13341.348   -13341.348    249.51224    249.51224     66594.02     66594.02    591.84785    591.84785 
    5000   -13206.743   -13206.743   -13337.298   -13337.298     252.5684     252.5684    66694.134    66694.134   -198.81846   -198.81846 
Loop time of 48.4221 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.784 ns/day, 13.451 hours/ns, 20.652 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    | 47.52      | 47.52      | 47.52      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18771    | 0.18771    | 0.18771    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.63272    | 0.63272    | 0.63272    |   0.0 |  1.31
Other   |            | 0.08157    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590752 ave 590752 max 590752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590752
Ave neighs/atom = 147.688
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 = 255.861446755262, Press = 536.304840777449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13206.743   -13206.743   -13337.298   -13337.298     252.5684     252.5684    66694.134    66694.134   -198.81846   -198.81846 
    6000   -13210.179   -13210.179   -13342.494   -13342.494    255.97238    255.97238    66741.058    66741.058   -1089.9515   -1089.9515 
Loop time of 46.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.863 ns/day, 12.885 hours/ns, 21.558 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.58      | 45.58      | 45.58      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26333    | 0.26333    | 0.26333    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5222     | 0.5222     | 0.5222     |   0.0 |  1.13
Other   |            | 0.02166    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589326 ave 589326 max 589326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589326
Ave neighs/atom = 147.332
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 = 253.118793256164, Press = 17.0716918305236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13210.179   -13210.179   -13342.494   -13342.494    255.97238    255.97238    66741.058    66741.058   -1089.9515   -1089.9515 
    7000   -13206.404   -13206.404   -13337.124   -13337.124     252.8861     252.8861    66678.122    66678.122    28.462802    28.462802 
Loop time of 45.4276 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.902 ns/day, 12.619 hours/ns, 22.013 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.5       | 44.5       | 44.5       |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25398    | 0.25398    | 0.25398    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55179    | 0.55179    | 0.55179    |   0.0 |  1.21
Other   |            | 0.1216     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  588092 ave 588092 max 588092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588092
Ave neighs/atom = 147.023
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 = 253.178768242916, Press = -0.992282865171037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13206.404   -13206.404   -13337.124   -13337.124     252.8861     252.8861    66678.122    66678.122    28.462802    28.462802 
    8000   -13209.575   -13209.575   -13339.814   -13339.814    251.95613    251.95613    66588.454    66588.454     876.0825     876.0825 
Loop time of 43.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.124 hours/ns, 22.911 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.963     | 42.963     | 42.963     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15249    | 0.15249    | 0.15249    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47101    | 0.47101    | 0.47101    |   0.0 |  1.08
Other   |            | 0.06146    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589778 ave 589778 max 589778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589778
Ave neighs/atom = 147.445
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 = 253.088777467649, Press = 8.75623328312576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13209.575   -13209.575   -13339.814   -13339.814    251.95613    251.95613    66588.454    66588.454     876.0825     876.0825 
    9000   -13207.648   -13207.648   -13336.561   -13336.561    249.39075    249.39075    66658.914    66658.914    121.55689    121.55689 
Loop time of 44.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.348 hours/ns, 22.496 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.728     | 43.728     | 43.728     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22165    | 0.22165    | 0.22165    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4819     | 0.4819     | 0.4819     |   0.0 |  1.08
Other   |            | 0.02124    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590954 ave 590954 max 590954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590954
Ave neighs/atom = 147.738
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 = 252.80835252769, Press = 13.7100334738108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13207.648   -13207.648   -13336.561   -13336.561    249.39075    249.39075    66658.914    66658.914    121.55689    121.55689 
   10000   -13211.576   -13211.576    -13340.28    -13340.28    248.98775    248.98775     66729.91     66729.91   -925.15149   -925.15149 
Loop time of 43.2339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.998 ns/day, 12.009 hours/ns, 23.130 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.623     | 42.623     | 42.623     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10409    | 0.10409    | 0.10409    |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.43484    | 0.43484    | 0.43484    |   0.0 |  1.01
Other   |            | 0.0715     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590404 ave 590404 max 590404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590404
Ave neighs/atom = 147.601
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 = 252.945470651309, Press = 6.36818551157311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13211.576   -13211.576    -13340.28    -13340.28    248.98775    248.98775     66729.91     66729.91   -925.15149   -925.15149 
   11000    -13205.78    -13205.78   -13337.565   -13337.565    254.94676    254.94676    66690.948    66690.948   -140.90373   -140.90373 
Loop time of 42.9969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.009 ns/day, 11.944 hours/ns, 23.257 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.272     | 42.272     | 42.272     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19368    | 0.19368    | 0.19368    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47122    | 0.47122    | 0.47122    |   0.0 |  1.10
Other   |            | 0.05952    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  588490 ave 588490 max 588490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 588490
Ave neighs/atom = 147.123
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 = 253.130348395785, Press = -1.70471980220813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13205.78    -13205.78   -13337.565   -13337.565    254.94676    254.94676    66690.948    66690.948   -140.90373   -140.90373 
   12000   -13210.054   -13210.054   -13339.268   -13339.268     249.9723     249.9723    66532.785    66532.785     1439.167     1439.167 
Loop time of 41.2281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.096 ns/day, 11.452 hours/ns, 24.255 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.591     | 40.591     | 40.591     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17352    | 0.17352    | 0.17352    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39227    | 0.39227    | 0.39227    |   0.0 |  0.95
Other   |            | 0.07077    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589540 ave 589540 max 589540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589540
Ave neighs/atom = 147.385
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 = 253.258816151572, Press = 3.22983708984686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13210.054   -13210.054   -13339.268   -13339.268     249.9723     249.9723    66532.785    66532.785     1439.167     1439.167 
   13000   -13205.522   -13205.522   -13340.169   -13340.169    260.48404    260.48404    66618.143    66618.143    464.21094    464.21094 
Loop time of 44.4556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.349 hours/ns, 22.494 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.56      | 43.56      | 43.56      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19452    | 0.19452    | 0.19452    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.65289    | 0.65289    | 0.65289    |   0.0 |  1.47
Other   |            | 0.04809    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  591266 ave 591266 max 591266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 591266
Ave neighs/atom = 147.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.444585110813, Press = 6.93237982231225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13205.522   -13205.522   -13340.169   -13340.169    260.48404    260.48404    66618.143    66618.143    464.21094    464.21094 
   14000   -13209.598   -13209.598   -13340.911   -13340.911    254.03413    254.03413    66719.617    66719.617    -698.1275    -698.1275 
Loop time of 45.8856 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.883 ns/day, 12.746 hours/ns, 21.793 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.027     | 45.027     | 45.027     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14246    | 0.14246    | 0.14246    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.69395    | 0.69395    | 0.69395    |   0.0 |  1.51
Other   |            | 0.02196    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590068 ave 590068 max 590068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590068
Ave neighs/atom = 147.517
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 = 253.44982886066, Press = 4.20361644264558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13209.598   -13209.598   -13340.911   -13340.911    254.03413    254.03413    66719.617    66719.617    -698.1275    -698.1275 
   15000    -13208.19    -13208.19   -13341.066   -13341.066    257.05651    257.05651    66712.619    66712.619   -618.09364   -618.09364 
Loop time of 44.9601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.489 hours/ns, 22.242 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.168     | 44.168     | 44.168     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16354    | 0.16354    | 0.16354    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49291    | 0.49291    | 0.49291    |   0.0 |  1.10
Other   |            | 0.1355     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589298 ave 589298 max 589298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589298
Ave neighs/atom = 147.325
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 = 253.360744189848, Press = 1.65224269031137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13208.19    -13208.19   -13341.066   -13341.066    257.05651    257.05651    66712.619    66712.619   -618.09364   -618.09364 
   16000   -13213.288   -13213.288   -13344.863   -13344.863    254.53994    254.53994    66605.573    66605.573    185.16805    185.16805 
Loop time of 42.6477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.026 ns/day, 11.847 hours/ns, 23.448 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.645     | 41.645     | 41.645     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.76514    | 0.76514    | 0.76514    |   0.0 |  1.79
Other   |            | 0.08273    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589230 ave 589230 max 589230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589230
Ave neighs/atom = 147.308
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 = 253.205544281253, Press = 1.30349040030956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13213.288   -13213.288   -13344.863   -13344.863    254.53994    254.53994    66605.573    66605.573    185.16805    185.16805 
   17000    -13209.44    -13209.44   -13341.358   -13341.358    255.20384    255.20384    66644.851    66644.851    79.823785    79.823785 
Loop time of 39.0867 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.210 ns/day, 10.857 hours/ns, 25.584 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.529     | 38.529     | 38.529     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34894    | 0.34894    | 0.34894    |   0.0 |  0.89
Other   |            | 0.08232    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  590552 ave 590552 max 590552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590552
Ave neighs/atom = 147.638
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 = 253.180163088042, Press = 2.30971847929063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13209.44    -13209.44   -13341.358   -13341.358    255.20384    255.20384    66644.851    66644.851    79.823785    79.823785 
   18000    -13204.64    -13204.64   -13337.474   -13337.474    256.97776    256.97776     66696.56     66696.56   -170.82727   -170.82727 
Loop time of 40.4515 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.136 ns/day, 11.237 hours/ns, 24.721 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.73      | 39.73      | 39.73      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16832    | 0.16832    | 0.16832    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51118    | 0.51118    | 0.51118    |   0.0 |  1.26
Other   |            | 0.04152    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589836 ave 589836 max 589836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589836
Ave neighs/atom = 147.459
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 = 253.211820944426, Press = 1.68788811855642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13204.64    -13204.64   -13337.474   -13337.474    256.97776    256.97776     66696.56     66696.56   -170.82727   -170.82727 
   19000   -13209.891   -13209.891   -13342.617   -13342.617    256.76594    256.76594    66610.926    66610.926    364.19888    364.19888 
Loop time of 39.9505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.163 ns/day, 11.097 hours/ns, 25.031 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.081     | 39.081     | 39.081     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13584    | 0.13584    | 0.13584    |   0.0 |  0.34
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.67239    | 0.67239    | 0.67239    |   0.0 |  1.68
Other   |            | 0.06159    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589814 ave 589814 max 589814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589814
Ave neighs/atom = 147.453
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 = 253.279148670716, Press = 2.19452273284681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13209.891   -13209.891   -13342.617   -13342.617    256.76594    256.76594    66610.926    66610.926    364.19888    364.19888 
   20000   -13208.953   -13208.953   -13340.005   -13340.005    253.53016    253.53016    66675.001    66675.001    -155.6762    -155.6762 
Loop time of 35.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.956 hours/ns, 27.899 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.279     | 35.279     | 35.279     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12328    | 0.12328    | 0.12328    |   0.0 |  0.34
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.41896    | 0.41896    | 0.41896    |   0.0 |  1.17
Other   |            | 0.02151    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  590318 ave 590318 max 590318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590318
Ave neighs/atom = 147.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.306254212728, Press = 2.97110894266855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13208.953   -13208.953   -13340.005   -13340.005    253.53016    253.53016    66675.001    66675.001    -155.6762    -155.6762 
   21000   -13207.562   -13207.562   -13338.458   -13338.458    253.22703    253.22703    66707.742    66707.742   -418.05245   -418.05245 
Loop time of 36.0826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.023 hours/ns, 27.714 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.513     | 35.513     | 35.513     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11364    | 0.11364    | 0.11364    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38399    | 0.38399    | 0.38399    |   0.0 |  1.06
Other   |            | 0.07187    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589656 ave 589656 max 589656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589656
Ave neighs/atom = 147.414
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 = 253.299520801738, Press = 1.53056953068888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13207.562   -13207.562   -13338.458   -13338.458    253.22703    253.22703    66707.742    66707.742   -418.05245   -418.05245 
   22000   -13208.568   -13208.568   -13338.767   -13338.767    251.87989    251.87989     66720.96     66720.96   -661.73119   -661.73119 
Loop time of 34.5284 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.591 hours/ns, 28.962 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.961     | 33.961     | 33.961     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11349    | 0.11349    | 0.11349    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39239    | 0.39239    | 0.39239    |   0.0 |  1.14
Other   |            | 0.06189    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589374 ave 589374 max 589374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589374
Ave neighs/atom = 147.344
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 = 253.2617338949, Press = -1.41115932779955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13208.568   -13208.568   -13338.767   -13338.767    251.87989    251.87989     66720.96     66720.96   -661.73119   -661.73119 
   23000   -13212.587   -13212.587   -13342.066   -13342.066    250.48529    250.48529    66540.225    66540.225     1170.752     1170.752 
Loop time of 31.8343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.406     | 31.406     | 31.406     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085598   | 0.085598   | 0.085598   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30124    | 0.30124    | 0.30124    |   0.0 |  0.95
Other   |            | 0.04137    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  589132 ave 589132 max 589132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589132
Ave neighs/atom = 147.283
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
66660.8140681697

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0