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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.081654928624631*${_u_distance}
variable latticeconst_converted equal 4.081654928624631*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08165492862463
Lattice spacing in x,y,z = 4.08165 4.08165 4.08165
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470161 secs

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

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

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67999.991338878 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.1025
  ghost atom cutoff = 12.1025
  binsize = 6.05125, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1025
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14168.462   -14168.462   -14319.995   -14319.995       293.15       293.15    67999.991    67999.991    2380.1952    2380.1952 
    1000   -13983.689   -13983.689   -14141.108   -14141.108    304.53769    304.53769    69467.404    69467.404    1723.2284    1723.2284 
Loop time of 113.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.603 hours/ns, 8.790 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113        | 113        | 113        |   0.0 | 99.32
Neigh   | 0.19561    | 0.19561    | 0.19561    |   0.0 |  0.17
Comm    | 0.14961    | 0.14961    | 0.14961    |   0.0 |  0.13
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.40805    | 0.40805    | 0.40805    |   0.0 |  0.36
Other   |            | 0.02314    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11037 ave 11037 max 11037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67326e+06 ave 1.67326e+06 max 1.67326e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673260
Ave neighs/atom = 418.315
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13983.689   -13983.689   -14141.108   -14141.108    304.53769    304.53769    69467.404    69467.404    1723.2284    1723.2284 
    2000   -14004.099   -14004.099   -14153.355   -14153.355    288.74647    288.74647    69479.898    69479.898    117.25348    117.25348 
Loop time of 123.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.178 hours/ns, 8.127 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.26     | 122.26     | 122.26     |   0.0 | 99.37
Neigh   | 0.09201    | 0.09201    | 0.09201    |   0.0 |  0.07
Comm    | 0.18185    | 0.18185    | 0.18185    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42002    | 0.42002    | 0.42002    |   0.0 |  0.34
Other   |            | 0.08364    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10962 ave 10962 max 10962 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67126e+06 ave 1.67126e+06 max 1.67126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671256
Ave neighs/atom = 417.814
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14004.099   -14004.099   -14153.355   -14153.355    288.74647    288.74647    69479.898    69479.898    117.25348    117.25348 
    3000   -13994.949   -13994.949   -14147.403   -14147.403    294.93093    294.93093    69588.196    69588.196   -400.84436   -400.84436 
Loop time of 128.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.706 hours/ns, 7.780 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.8      | 127.8      | 127.8      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21003    | 0.21003    | 0.21003    |   0.0 |  0.16
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48926    | 0.48926    | 0.48926    |   0.0 |  0.38
Other   |            | 0.04333    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10976 ave 10976 max 10976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67392e+06 ave 1.67392e+06 max 1.67392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673918
Ave neighs/atom = 418.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13994.949   -13994.949   -14147.403   -14147.403    294.93093    294.93093    69588.196    69588.196   -400.84436   -400.84436 
    4000    -13996.78    -13996.78   -14147.797   -14147.797    292.15262    292.15262    69552.279    69552.279   -74.896875   -74.896875 
Loop time of 119.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.168 hours/ns, 8.375 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.23     | 118.23     | 118.23     |   0.0 | 99.01
Neigh   | 0.53408    | 0.53408    | 0.53408    |   0.0 |  0.45
Comm    | 0.22237    | 0.22237    | 0.22237    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39955    | 0.39955    | 0.39955    |   0.0 |  0.33
Other   |            | 0.02329    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10970 ave 10970 max 10970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67459e+06 ave 1.67459e+06 max 1.67459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674594
Ave neighs/atom = 418.649
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13996.78    -13996.78   -14147.797   -14147.797    292.15262    292.15262    69552.279    69552.279   -74.896875   -74.896875 
    5000   -14000.117   -14000.117   -14149.015   -14149.015     288.0532     288.0532    69554.052    69554.052   -232.46943   -232.46943 
Loop time of 105.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.250 hours/ns, 9.497 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.58     | 104.58     | 104.58     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22953    | 0.22953    | 0.22953    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4492     | 0.4492     | 0.4492     |   0.0 |  0.43
Other   |            | 0.04366    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10951 ave 10951 max 10951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67173e+06 ave 1.67173e+06 max 1.67173e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671726
Ave neighs/atom = 417.932
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 = 289.851267412489, Press = -23.0265553306253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14000.117   -14000.117   -14149.015   -14149.015     288.0532     288.0532    69554.052    69554.052   -232.46943   -232.46943 
    6000   -13994.502   -13994.502   -14147.728   -14147.728    296.42645    296.42645    69474.961    69474.961    805.68644    805.68644 
Loop time of 102.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.532 hours/ns, 9.736 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.08     | 102.08     | 102.08     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16007    | 0.16007    | 0.16007    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43513    | 0.43513    | 0.43513    |   0.0 |  0.42
Other   |            | 0.04385    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11028 ave 11028 max 11028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67188e+06 ave 1.67188e+06 max 1.67188e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671876
Ave neighs/atom = 417.969
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 = 293.287802360768, Press = -6.25843040579274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13994.502   -13994.502   -14147.728   -14147.728    296.42645    296.42645    69474.961    69474.961    805.68644    805.68644 
    7000   -13999.954   -13999.954   -14148.446   -14148.446    287.26923    287.26923    69469.376    69469.376    774.96973    774.96973 
Loop time of 98.0002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.222 hours/ns, 10.204 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    | 97.151     | 97.151     | 97.151     |   0.0 | 99.13
Neigh   | 0.3194     | 0.3194     | 0.3194     |   0.0 |  0.33
Comm    | 0.13558    | 0.13558    | 0.13558    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37144    | 0.37144    | 0.37144    |   0.0 |  0.38
Other   |            | 0.02327    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10964 ave 10964 max 10964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67146e+06 ave 1.67146e+06 max 1.67146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671462
Ave neighs/atom = 417.865
Neighbor list builds = 3
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 = 292.998895341135, Press = -13.9938159210298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13999.954   -13999.954   -14148.446   -14148.446    287.26923    287.26923    69469.376    69469.376    774.96973    774.96973 
    8000   -13996.665   -13996.665   -14148.138   -14148.138    293.03462    293.03462    69642.108    69642.108   -1087.3784   -1087.3784 
Loop time of 104.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.038 hours/ns, 9.566 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.72     | 103.72     | 103.72     |   0.0 | 99.21
Neigh   | 0.22723    | 0.22723    | 0.22723    |   0.0 |  0.22
Comm    | 0.16941    | 0.16941    | 0.16941    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38237    | 0.38237    | 0.38237    |   0.0 |  0.37
Other   |            | 0.04285    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10976 ave 10976 max 10976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67141e+06 ave 1.67141e+06 max 1.67141e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671408
Ave neighs/atom = 417.852
Neighbor list builds = 2
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 = 293.207352008913, Press = -4.06378599323089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13996.665   -13996.665   -14148.138   -14148.138    293.03462    293.03462    69642.108    69642.108   -1087.3784   -1087.3784 
    9000    -14000.56    -14000.56   -14149.704   -14149.704    288.52791    288.52791    69609.332    69609.332   -790.02014   -790.02014 
Loop time of 122.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.078 hours/ns, 8.151 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.9      | 120.9      | 120.9      |   0.0 | 98.55
Neigh   | 0.87413    | 0.87413    | 0.87413    |   0.0 |  0.71
Comm    | 0.21311    | 0.21311    | 0.21311    |   0.0 |  0.17
Output  | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 |   0.0 |  0.00
Modify  | 0.59529    | 0.59529    | 0.59529    |   0.0 |  0.49
Other   |            | 0.09282    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11004 ave 11004 max 11004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67171e+06 ave 1.67171e+06 max 1.67171e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671708
Ave neighs/atom = 417.927
Neighbor list builds = 7
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 = 292.810544044272, Press = 12.1096163198416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -14000.56    -14000.56   -14149.704   -14149.704    288.52791    288.52791    69609.332    69609.332   -790.02014   -790.02014 
   10000    -13994.14    -13994.14   -14149.117   -14149.117    299.81312    299.81312    69524.034    69524.034    259.27538    259.27538 
Loop time of 116.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.277 hours/ns, 8.606 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.43     | 115.43     | 115.43     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20963    | 0.20963    | 0.20963    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47342    | 0.47342    | 0.47342    |   0.0 |  0.41
Other   |            | 0.08344    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10970 ave 10970 max 10970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66983e+06 ave 1.66983e+06 max 1.66983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669834
Ave neighs/atom = 417.459
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 = 292.795073562132, Press = 4.80288128637783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13994.14    -13994.14   -14149.117   -14149.117    299.81312    299.81312    69524.034    69524.034    259.27538    259.27538 
   11000   -13998.746   -13998.746     -14149.6     -14149.6    291.83751    291.83751    69454.022    69454.022    812.72752    812.72752 
Loop time of 120.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.367 hours/ns, 8.325 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.98     | 118.98     | 118.98     |   0.0 | 99.05
Neigh   | 0.42992    | 0.42992    | 0.42992    |   0.0 |  0.36
Comm    | 0.15137    | 0.15137    | 0.15137    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50088    | 0.50088    | 0.50088    |   0.0 |  0.42
Other   |            | 0.06315    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10993 ave 10993 max 10993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67034e+06 ave 1.67034e+06 max 1.67034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670340
Ave neighs/atom = 417.585
Neighbor list builds = 3
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 = 292.58419699544, Press = -5.1486427196027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13998.746   -13998.746     -14149.6     -14149.6    291.83751    291.83751    69454.022    69454.022    812.72752    812.72752 
   12000   -13997.747   -13997.747    -14149.12    -14149.12    292.84132    292.84132    69526.623    69526.623     50.44399     50.44399 
Loop time of 112.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.130 hours/ns, 8.923 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.24     | 111.24     | 111.24     |   0.0 | 99.26
Neigh   | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.11
Comm    | 0.2417     | 0.2417     | 0.2417     |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43919    | 0.43919    | 0.43919    |   0.0 |  0.39
Other   |            | 0.02345    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11000 ave 11000 max 11000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67007e+06 ave 1.67007e+06 max 1.67007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670072
Ave neighs/atom = 417.518
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.642488199605, Press = -3.40530447648406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13997.747   -13997.747    -14149.12    -14149.12    292.84132    292.84132    69526.623    69526.623     50.44399     50.44399 
   13000   -13995.301   -13995.301   -14147.001   -14147.001    293.47464    293.47464    69577.468    69577.468   -209.44188   -209.44188 
Loop time of 102.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.496 hours/ns, 9.748 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.82     | 101.82     | 101.82     |   0.0 | 99.25
Neigh   | 0.11947    | 0.11947    | 0.11947    |   0.0 |  0.12
Comm    | 0.23134    | 0.23134    | 0.23134    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35443    | 0.35443    | 0.35443    |   0.0 |  0.35
Other   |            | 0.06334    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11002 ave 11002 max 11002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67312e+06 ave 1.67312e+06 max 1.67312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673118
Ave neighs/atom = 418.279
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.680114570614, Press = -0.184707296558537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13995.301   -13995.301   -14147.001   -14147.001    293.47464    293.47464    69577.468    69577.468   -209.44188   -209.44188 
   14000   -14003.316   -14003.316   -14150.057   -14150.057    283.88038    283.88038    69555.937    69555.937   -458.22596   -458.22596 
Loop time of 109.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.332 hours/ns, 9.158 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    | 108.65     | 108.65     | 108.65     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11005    | 0.11005    | 0.11005    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39456    | 0.39456    | 0.39456    |   0.0 |  0.36
Other   |            | 0.04407    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11006 ave 11006 max 11006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67136e+06 ave 1.67136e+06 max 1.67136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671362
Ave neighs/atom = 417.841
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 = 292.569766783903, Press = 0.03489101900801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14003.316   -14003.316   -14150.057   -14150.057    283.88038    283.88038    69555.937    69555.937   -458.22596   -458.22596 
   15000   -13996.022   -13996.022   -14150.649   -14150.649    299.13754    299.13754    69584.203    69584.203   -546.46445   -546.46445 
Loop time of 100.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.958 hours/ns, 9.936 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.12     | 100.12     | 100.12     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17089    | 0.17089    | 0.17089    |   0.0 |  0.17
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33302    | 0.33302    | 0.33302    |   0.0 |  0.33
Other   |            | 0.02367    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10983 ave 10983 max 10983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67186e+06 ave 1.67186e+06 max 1.67186e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671858
Ave neighs/atom = 417.964
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 = 292.563399372223, Press = 2.93514989720819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13996.022   -13996.022   -14150.649   -14150.649    299.13754    299.13754    69584.203    69584.203   -546.46445   -546.46445 
   16000   -14001.221   -14001.221   -14149.871   -14149.871    287.57515    287.57515    69462.741    69462.741    736.99527    736.99527 
Loop time of 114.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.930 hours/ns, 8.700 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.19     | 114.19     | 114.19     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22083    | 0.22083    | 0.22083    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47332    | 0.47332    | 0.47332    |   0.0 |  0.41
Other   |            | 0.06416    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10983 ave 10983 max 10983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67091e+06 ave 1.67091e+06 max 1.67091e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670910
Ave neighs/atom = 417.728
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 = 292.498780173478, Press = 1.35445905092686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14001.221   -14001.221   -14149.871   -14149.871    287.57515    287.57515    69462.741    69462.741    736.99527    736.99527 
   17000   -13994.805   -13994.805   -14147.983   -14147.983    296.33372    296.33372    69414.233    69414.233     1597.744     1597.744 
Loop time of 112.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.136 hours/ns, 8.922 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.33     | 111.33     | 111.33     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23243    | 0.23243    | 0.23243    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4849     | 0.4849     | 0.4849     |   0.0 |  0.43
Other   |            | 0.04435    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10996 ave 10996 max 10996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6738e+06 ave 1.6738e+06 max 1.6738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673798
Ave neighs/atom = 418.45
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 = 292.556621617626, Press = -3.59404773411733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13994.805   -13994.805   -14147.983   -14147.983    296.33372    296.33372    69414.233    69414.233     1597.744     1597.744 
   18000   -13996.019   -13996.019   -14148.046   -14148.046    294.10755    294.10755    69505.927    69505.927     472.4071     472.4071 
Loop time of 103.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.835 ns/day, 28.732 hours/ns, 9.668 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.89     | 102.89     | 102.89     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20173    | 0.20173    | 0.20173    |   0.0 |  0.20
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.3127     | 0.3127     | 0.3127     |   0.0 |  0.30
Other   |            | 0.03418    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11034 ave 11034 max 11034 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67527e+06 ave 1.67527e+06 max 1.67527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675270
Ave neighs/atom = 418.817
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 = 292.618356608875, Press = -1.79900289050994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13996.019   -13996.019   -14148.046   -14148.046    294.10755    294.10755    69505.927    69505.927     472.4071     472.4071 
   19000   -13996.754   -13996.754   -14146.527   -14146.527     289.7475     289.7475     69590.57     69590.57   -278.13295   -278.13295 
Loop time of 100.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.861 ns/day, 27.871 hours/ns, 9.967 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.696     | 99.696     | 99.696     |   0.0 | 99.36
Neigh   | 0.11013    | 0.11013    | 0.11013    |   0.0 |  0.11
Comm    | 0.11305    | 0.11305    | 0.11305    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37314    | 0.37314    | 0.37314    |   0.0 |  0.37
Other   |            | 0.044      |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10997 ave 10997 max 10997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6702e+06 ave 1.6702e+06 max 1.6702e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670196
Ave neighs/atom = 417.549
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.778327441386, Press = -0.603692035220191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13996.754   -13996.754   -14146.527   -14146.527     289.7475     289.7475     69590.57     69590.57   -278.13295   -278.13295 
   20000   -13995.151   -13995.151   -14149.501   -14149.501    298.60069    298.60069    69506.614    69506.614    250.97115    250.97115 
Loop time of 91.2403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.947 ns/day, 25.345 hours/ns, 10.960 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.4       | 90.4       | 90.4       |   0.0 | 99.08
Neigh   | 0.31161    | 0.31161    | 0.31161    |   0.0 |  0.34
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37178    | 0.37178    | 0.37178    |   0.0 |  0.41
Other   |            | 0.04397    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10982 ave 10982 max 10982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67477e+06 ave 1.67477e+06 max 1.67477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674766
Ave neighs/atom = 418.692
Neighbor list builds = 4
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 = 292.781635182904, Press = -0.342947935420379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13995.151   -13995.151   -14149.501   -14149.501    298.60069    298.60069    69506.614    69506.614    250.97115    250.97115 
   21000    -13991.48    -13991.48   -14147.278   -14147.278     301.4015     301.4015    69547.158    69547.158    81.974398    81.974398 
Loop time of 86.8515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.384     | 86.384     | 86.384     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090537   | 0.090537   | 0.090537   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33282    | 0.33282    | 0.33282    |   0.0 |  0.38
Other   |            | 0.04388    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10984 ave 10984 max 10984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67336e+06 ave 1.67336e+06 max 1.67336e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673356
Ave neighs/atom = 418.339
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 = 292.797237696833, Press = -1.31952008356761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13991.48    -13991.48   -14147.278   -14147.278     301.4015     301.4015    69547.158    69547.158    81.974398    81.974398 
   22000   -13998.247   -13998.247   -14153.033   -14153.033    299.44544    299.44544    69573.631    69573.631   -803.76052   -803.76052 
Loop time of 88.1831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.495 hours/ns, 11.340 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.711     | 87.711     | 87.711     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13194    | 0.13194    | 0.13194    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29586    | 0.29586    | 0.29586    |   0.0 |  0.34
Other   |            | 0.04405    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10985 ave 10985 max 10985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67203e+06 ave 1.67203e+06 max 1.67203e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1672032
Ave neighs/atom = 418.008
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 = 292.80588052022, Press = -1.773788606842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13998.247   -13998.247   -14153.033   -14153.033    299.44544    299.44544    69573.631    69573.631   -803.76052   -803.76052 
   23000   -13994.328   -13994.328    -14145.33    -14145.33    292.12392    292.12392    69591.375    69591.375   -251.71536   -251.71536 
Loop time of 84.6138 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.504 hours/ns, 11.818 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.093     | 84.093     | 84.093     |   0.0 | 99.38
Neigh   | 0.11198    | 0.11198    | 0.11198    |   0.0 |  0.13
Comm    | 0.11256    | 0.11256    | 0.11256    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25215    | 0.25215    | 0.25215    |   0.0 |  0.30
Other   |            | 0.04396    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10978 ave 10978 max 10978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67081e+06 ave 1.67081e+06 max 1.67081e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670808
Ave neighs/atom = 417.702
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.821079272807, Press = -1.25484585478798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13994.328   -13994.328    -14145.33    -14145.33    292.12392    292.12392    69591.375    69591.375   -251.71536   -251.71536 
   24000   -13996.208   -13996.208   -14149.875   -14149.875    297.27935    297.27935    69589.651    69589.651    -578.1603    -578.1603 
Loop time of 101.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.186 hours/ns, 9.855 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.6      | 100.6      | 100.6      |   0.0 | 99.15
Neigh   | 0.23112    | 0.23112    | 0.23112    |   0.0 |  0.23
Comm    | 0.172      | 0.172      | 0.172      |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41992    | 0.41992    | 0.41992    |   0.0 |  0.41
Other   |            | 0.04342    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10971 ave 10971 max 10971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67012e+06 ave 1.67012e+06 max 1.67012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670116
Ave neighs/atom = 417.529
Neighbor list builds = 2
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 = 292.877764553047, Press = 1.13226104969085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13996.208   -13996.208   -14149.875   -14149.875    297.27935    297.27935    69589.651    69589.651    -578.1603    -578.1603 
   25000   -13996.975   -13996.975   -14148.691   -14148.691    293.50419    293.50419    69465.865    69465.865    789.83841    789.83841 
Loop time of 110.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.584 hours/ns, 9.082 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    | 109.26     | 109.26     | 109.26     |   0.0 | 99.23
Neigh   | 0.18445    | 0.18445    | 0.18445    |   0.0 |  0.17
Comm    | 0.19122    | 0.19122    | 0.19122    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4267     | 0.4267     | 0.4267     |   0.0 |  0.39
Other   |            | 0.04315    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10979 ave 10979 max 10979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67044e+06 ave 1.67044e+06 max 1.67044e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670442
Ave neighs/atom = 417.611
Neighbor list builds = 2
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 = 292.876049173385, Press = 0.947863584188379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13996.975   -13996.975   -14148.691   -14148.691    293.50419    293.50419    69465.865    69465.865    789.83841    789.83841 
   26000   -14000.688   -14000.688   -14153.459   -14153.459    295.54586    295.54586    69494.556    69494.556    35.461427    35.461427 
Loop time of 117.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.551 hours/ns, 8.533 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.4      | 116.4      | 116.4      |   0.0 | 99.33
Neigh   | 0.10935    | 0.10935    | 0.10935    |   0.0 |  0.09
Comm    | 0.19119    | 0.19119    | 0.19119    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46664    | 0.46664    | 0.46664    |   0.0 |  0.40
Other   |            | 0.0229     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10974 ave 10974 max 10974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66993e+06 ave 1.66993e+06 max 1.66993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669934
Ave neighs/atom = 417.483
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.902029536991, Press = -0.0902353600586085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14000.688   -14000.688   -14153.459   -14153.459    295.54586    295.54586    69494.556    69494.556    35.461427    35.461427 
   27000   -13993.887   -13993.887   -14147.083   -14147.083    296.36855    296.36855     69571.07     69571.07   -123.09739   -123.09739 
Loop time of 110.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.671 hours/ns, 9.057 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.37     | 109.37     | 109.37     |   0.0 | 99.05
Neigh   | 0.33406    | 0.33406    | 0.33406    |   0.0 |  0.30
Comm    | 0.19026    | 0.19026    | 0.19026    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48018    | 0.48018    | 0.48018    |   0.0 |  0.43
Other   |            | 0.04372    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10991 ave 10991 max 10991 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67057e+06 ave 1.67057e+06 max 1.67057e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670574
Ave neighs/atom = 417.644
Neighbor list builds = 3
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 = 292.95635402071, Press = -1.32264883151567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13993.887   -13993.887   -14147.083   -14147.083    296.36855    296.36855     69571.07     69571.07   -123.09739   -123.09739 
   28000   -13999.232   -13999.232   -14147.678   -14147.678     287.1786     287.1786    69565.614    69565.614   -148.31711   -148.31711 
Loop time of 97.6512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.773     | 96.773     | 96.773     |   0.0 | 99.10
Neigh   | 0.32265    | 0.32265    | 0.32265    |   0.0 |  0.33
Comm    | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36765    | 0.36765    | 0.36765    |   0.0 |  0.38
Other   |            | 0.06236    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10970 ave 10970 max 10970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67064e+06 ave 1.67064e+06 max 1.67064e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670636
Ave neighs/atom = 417.659
Neighbor list builds = 3
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 = 293.069668607888, Press = 0.354697028343339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13999.232   -13999.232   -14147.678   -14147.678     287.1786     287.1786    69565.614    69565.614   -148.31711   -148.31711 
   29000   -13994.836   -13994.836   -14149.236   -14149.236    298.69864    298.69864    69560.054    69560.054   -268.16552   -268.16552 
Loop time of 90.8301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.951 ns/day, 25.231 hours/ns, 11.010 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.421     | 90.421     | 90.421     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07802    | 0.07802    | 0.07802    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28819    | 0.28819    | 0.28819    |   0.0 |  0.32
Other   |            | 0.0429     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11000 ave 11000 max 11000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67135e+06 ave 1.67135e+06 max 1.67135e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1671354
Ave neighs/atom = 417.839
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 = 293.062021527429, Press = 1.9336257869909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13994.836   -13994.836   -14149.236   -14149.236    298.69864    298.69864    69560.054    69560.054   -268.16552   -268.16552 
   30000   -13997.854   -13997.854   -14150.354   -14150.354    295.02201    295.02201    69541.774    69541.774   -159.51464   -159.51464 
Loop time of 107.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.935 hours/ns, 9.279 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.88     | 106.88     | 106.88     |   0.0 | 99.18
Neigh   | 0.21715    | 0.21715    | 0.21715    |   0.0 |  0.20
Comm    | 0.15954    | 0.15954    | 0.15954    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44182    | 0.44182    | 0.44182    |   0.0 |  0.41
Other   |            | 0.06262    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11000 ave 11000 max 11000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67003e+06 ave 1.67003e+06 max 1.67003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670032
Ave neighs/atom = 417.508
Neighbor list builds = 2
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 = 293.091827909745, Press = 1.38049742549712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13997.854   -13997.854   -14150.354   -14150.354    295.02201    295.02201    69541.774    69541.774   -159.51464   -159.51464 
   31000   -13994.166   -13994.166   -14148.631   -14148.631    298.82301    298.82301    69558.277    69558.277   -65.010918   -65.010918 
Loop time of 102.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.592 hours/ns, 9.715 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.84     | 101.84     | 101.84     |   0.0 | 98.94
Neigh   | 0.38345    | 0.38345    | 0.38345    |   0.0 |  0.37
Comm    | 0.25278    | 0.25278    | 0.25278    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43073    | 0.43073    | 0.43073    |   0.0 |  0.42
Other   |            | 0.02227    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10986 ave 10986 max 10986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67246e+06 ave 1.67246e+06 max 1.67246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1672456
Ave neighs/atom = 418.114
Neighbor list builds = 4
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 = 293.093389236837, Press = 0.753004398011782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13994.166   -13994.166   -14148.631   -14148.631    298.82301    298.82301    69558.277    69558.277   -65.010918   -65.010918 
   32000   -13996.628   -13996.628   -14149.652   -14149.652    296.03539    296.03539    69513.348    69513.348    78.444917    78.444917 
Loop time of 107.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.47     | 106.47     | 106.47     |   0.0 | 98.78
Neigh   | 0.71078    | 0.71078    | 0.71078    |   0.0 |  0.66
Comm    | 0.12962    | 0.12962    | 0.12962    |   0.0 |  0.12
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34955    | 0.34955    | 0.34955    |   0.0 |  0.32
Other   |            | 0.1219     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10984 ave 10984 max 10984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67065e+06 ave 1.67065e+06 max 1.67065e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670654
Ave neighs/atom = 417.663
Neighbor list builds = 7
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69539.4104763016

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0