# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXIHHcIq/FeCr_d.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXIHHcIq/FeCr_s.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.7872   -8158.7872   -8244.8702   -8244.8702       333.15       333.15    23279.115    23279.115    3949.7952    3949.7952 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
Loop time of 21.5408 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.011 ns/day, 5.984 hours/ns, 46.424 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.25      | 21.25      | 21.25      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047781   | 0.047781   | 0.047781   |   0.0 |  0.22
Output  | 0.00039452 | 0.00039452 | 0.00039452 |   0.0 |  0.00
Modify  | 0.21321    | 0.21321    | 0.21321    |   0.0 |  0.99
Other   |            | 0.02957    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
Loop time of 19.7567 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.373 ns/day, 5.488 hours/ns, 50.616 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.52      | 19.52      | 19.52      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04413    | 0.04413    | 0.04413    |   0.0 |  0.22
Output  | 0.00011961 | 0.00011961 | 0.00011961 |   0.0 |  0.00
Modify  | 0.16569    | 0.16569    | 0.16569    |   0.0 |  0.84
Other   |            | 0.02681    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139487.0 ave      139487 max      139487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139487
Ave neighs/atom = 69.743500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
Loop time of 17.8837 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.917 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.679     | 17.679     | 17.679     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040916   | 0.040916   | 0.040916   |   0.0 |  0.23
Output  | 0.00022729 | 0.00022729 | 0.00022729 |   0.0 |  0.00
Modify  | 0.14167    | 0.14167    | 0.14167    |   0.0 |  0.79
Other   |            | 0.02188    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139069.0 ave      139069 max      139069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139069
Ave neighs/atom = 69.534500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
Loop time of 17.7135 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.878 ns/day, 4.920 hours/ns, 56.454 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.512     | 17.512     | 17.512     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040694   | 0.040694   | 0.040694   |   0.0 |  0.23
Output  | 0.00012081 | 0.00012081 | 0.00012081 |   0.0 |  0.00
Modify  | 0.13953    | 0.13953    | 0.13953    |   0.0 |  0.79
Other   |            | 0.02074    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139105.0 ave      139105 max      139105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139105
Ave neighs/atom = 69.552500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
Loop time of 17.7285 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.874 ns/day, 4.925 hours/ns, 56.406 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.525     | 17.525     | 17.525     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040946   | 0.040946   | 0.040946   |   0.0 |  0.23
Output  | 9.3766e-05 | 9.3766e-05 | 9.3766e-05 |   0.0 |  0.00
Modify  | 0.14095    | 0.14095    | 0.14095    |   0.0 |  0.80
Other   |            | 0.02188    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139195.0 ave      139195 max      139195 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139195
Ave neighs/atom = 69.597500
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 = 333.563105474095, Press = -122.520449306584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
Loop time of 17.7421 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.870 ns/day, 4.928 hours/ns, 56.363 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.534     | 17.534     | 17.534     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041169   | 0.041169   | 0.041169   |   0.0 |  0.23
Output  | 7.8233e-05 | 7.8233e-05 | 7.8233e-05 |   0.0 |  0.00
Modify  | 0.14511    | 0.14511    | 0.14511    |   0.0 |  0.82
Other   |            | 0.02136    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138531.0 ave      138531 max      138531 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138531
Ave neighs/atom = 69.265500
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 = 332.358237221402, Press = -16.4352106179189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
Loop time of 17.6682 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.890 ns/day, 4.908 hours/ns, 56.599 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.463     | 17.463     | 17.463     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040572   | 0.040572   | 0.040572   |   0.0 |  0.23
Output  | 9.1239e-05 | 9.1239e-05 | 9.1239e-05 |   0.0 |  0.00
Modify  | 0.1435     | 0.1435     | 0.1435     |   0.0 |  0.81
Other   |            | 0.02064    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139574.0 ave      139574 max      139574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139574
Ave neighs/atom = 69.787000
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 = 332.398775351605, Press = 6.34790886461396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
Loop time of 17.688 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.885 ns/day, 4.913 hours/ns, 56.536 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.483     | 17.483     | 17.483     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040501   | 0.040501   | 0.040501   |   0.0 |  0.23
Output  | 8.9314e-05 | 8.9314e-05 | 8.9314e-05 |   0.0 |  0.00
Modify  | 0.14334    | 0.14334    | 0.14334    |   0.0 |  0.81
Other   |            | 0.02086    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138965.0 ave      138965 max      138965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138965
Ave neighs/atom = 69.482500
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 = 333.381521776722, Press = 2.91167689472935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
Loop time of 17.759 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.865 ns/day, 4.933 hours/ns, 56.309 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.553     | 17.553     | 17.553     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040835   | 0.040835   | 0.040835   |   0.0 |  0.23
Output  | 6.3472e-05 | 6.3472e-05 | 6.3472e-05 |   0.0 |  0.00
Modify  | 0.14424    | 0.14424    | 0.14424    |   0.0 |  0.81
Other   |            | 0.02087    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139199.0 ave      139199 max      139199 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139199
Ave neighs/atom = 69.599500
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 = 333.840031093122, Press = 0.0980913706386611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
Loop time of 17.8811 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.832 ns/day, 4.967 hours/ns, 55.925 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.668     | 17.668     | 17.668     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041613   | 0.041613   | 0.041613   |   0.0 |  0.23
Output  | 9.7012e-05 | 9.7012e-05 | 9.7012e-05 |   0.0 |  0.00
Modify  | 0.14863    | 0.14863    | 0.14863    |   0.0 |  0.83
Other   |            | 0.02244    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138898.0 ave      138898 max      138898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138898
Ave neighs/atom = 69.449000
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 = 334.021970178729, Press = -0.926810846613746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
Loop time of 18.1063 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.772 ns/day, 5.030 hours/ns, 55.229 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.887     | 17.887     | 17.887     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042787   | 0.042787   | 0.042787   |   0.0 |  0.24
Output  | 6.4976e-05 | 6.4976e-05 | 6.4976e-05 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.85
Other   |            | 0.0229     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138998.0 ave      138998 max      138998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138998
Ave neighs/atom = 69.499000
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 = 333.814702870665, Press = 3.92485131737616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
Loop time of 18.4628 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.680 ns/day, 5.129 hours/ns, 54.163 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.233     | 18.233     | 18.233     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044784   | 0.044784   | 0.044784   |   0.0 |  0.24
Output  | 6.338e-05  | 6.338e-05  | 6.338e-05  |   0.0 |  0.00
Modify  | 0.15991    | 0.15991    | 0.15991    |   0.0 |  0.87
Other   |            | 0.02469    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138946.0 ave      138946 max      138946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138946
Ave neighs/atom = 69.473000
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 = 333.254187908973, Press = 0.55542190071055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
Loop time of 17.8428 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.956 hours/ns, 56.045 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.632     | 17.632     | 17.632     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041702   | 0.041702   | 0.041702   |   0.0 |  0.23
Output  | 9.6615e-05 | 9.6615e-05 | 9.6615e-05 |   0.0 |  0.00
Modify  | 0.14755    | 0.14755    | 0.14755    |   0.0 |  0.83
Other   |            | 0.02174    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138887.0 ave      138887 max      138887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138887
Ave neighs/atom = 69.443500
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 = 333.196086687251, Press = 2.76666551443071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22731    341.22731    23344.333    23344.333    2870.6924    2870.6924 
Loop time of 18.0142 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.512 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.798     | 17.798     | 17.798     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042514   | 0.042514   | 0.042514   |   0.0 |  0.24
Output  | 7.046e-05  | 7.046e-05  | 7.046e-05  |   0.0 |  0.00
Modify  | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.84
Other   |            | 0.02264    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138841.0 ave      138841 max      138841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138841
Ave neighs/atom = 69.420500
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 = 333.276007241604, Press = 1.40959952982594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22731    341.22731    23344.333    23344.333    2870.6924    2870.6924 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88886    324.88886    23427.508    23427.508   -2977.2132   -2977.2132 
Loop time of 17.9979 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.801 ns/day, 4.999 hours/ns, 55.562 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.785     | 17.785     | 17.785     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041968   | 0.041968   | 0.041968   |   0.0 |  0.23
Output  | 6.7835e-05 | 6.7835e-05 | 6.7835e-05 |   0.0 |  0.00
Modify  | 0.14888    | 0.14888    | 0.14888    |   0.0 |  0.83
Other   |            | 0.0222     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139183.0 ave      139183 max      139183 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139183
Ave neighs/atom = 69.591500
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 = 333.550509465067, Press = 1.90017102376781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88886    324.88886    23427.508    23427.508   -2977.2132   -2977.2132 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62945    337.62945    23341.485    23341.485    3452.4608    3452.4608 
Loop time of 17.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.834 ns/day, 4.965 hours/ns, 55.950 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.659     | 17.659     | 17.659     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041903   | 0.041903   | 0.041903   |   0.0 |  0.23
Output  | 0.00010282 | 0.00010282 | 0.00010282 |   0.0 |  0.00
Modify  | 0.14904    | 0.14904    | 0.14904    |   0.0 |  0.83
Other   |            | 0.02297    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138823.0 ave      138823 max      138823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138823
Ave neighs/atom = 69.411500
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 = 333.53630915443, Press = -2.1285490061425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62945    337.62945    23341.485    23341.485    3452.4608    3452.4608 
   17000   -8069.9961   -8069.9961   -8154.9563   -8154.9563    328.80481    328.80481    23407.027    23407.027   -1411.9745   -1411.9745 
Loop time of 18.2515 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.734 ns/day, 5.070 hours/ns, 54.790 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.022     | 18.022     | 18.022     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044259   | 0.044259   | 0.044259   |   0.0 |  0.24
Output  | 6.8478e-05 | 6.8478e-05 | 6.8478e-05 |   0.0 |  0.00
Modify  | 0.15982    | 0.15982    | 0.15982    |   0.0 |  0.88
Other   |            | 0.02577    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139376.0 ave      139376 max      139376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139376
Ave neighs/atom = 69.688000
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 = 333.631065764973, Press = 4.47493816693093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8069.9961   -8069.9961   -8154.9563   -8154.9563    328.80481    328.80481    23407.027    23407.027   -1411.9745   -1411.9745 
   18000   -8066.7691   -8066.7691   -8152.2248   -8152.2248    330.72241    330.72241    23366.152    23366.152    1457.9653    1457.9653 
Loop time of 18.3113 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.718 ns/day, 5.086 hours/ns, 54.611 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.075     | 18.075     | 18.075     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044971   | 0.044971   | 0.044971   |   0.0 |  0.25
Output  | 6.8979e-05 | 6.8979e-05 | 6.8979e-05 |   0.0 |  0.00
Modify  | 0.1643     | 0.1643     | 0.1643     |   0.0 |  0.90
Other   |            | 0.02691    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138761.0 ave      138761 max      138761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138761
Ave neighs/atom = 69.380500
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 = 333.539545081864, Press = -0.712060310408415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8066.7691   -8066.7691   -8152.2248   -8152.2248    330.72241    330.72241    23366.152    23366.152    1457.9653    1457.9653 
   19000    -8066.243    -8066.243   -8151.4875   -8151.4875    329.90502    329.90502    23404.358    23404.358   -1151.8878   -1151.8878 
Loop time of 18.2428 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.736 ns/day, 5.067 hours/ns, 54.816 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.012     | 18.012     | 18.012     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044892   | 0.044892   | 0.044892   |   0.0 |  0.25
Output  | 6.6682e-05 | 6.6682e-05 | 6.6682e-05 |   0.0 |  0.00
Modify  | 0.16001    | 0.16001    | 0.16001    |   0.0 |  0.88
Other   |            | 0.02611    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139067.0 ave      139067 max      139067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139067
Ave neighs/atom = 69.533500
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 = 333.329253943469, Press = 1.9970597105241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8066.243    -8066.243   -8151.4875   -8151.4875    329.90502    329.90502    23404.358    23404.358   -1151.8878   -1151.8878 
   20000     -8067.95     -8067.95   -8153.4848   -8153.4848    331.02848    331.02848    23370.437    23370.437    1092.3092    1092.3092 
Loop time of 18.3771 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.701 ns/day, 5.105 hours/ns, 54.415 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.147     | 18.147     | 18.147     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044514   | 0.044514   | 0.044514   |   0.0 |  0.24
Output  | 6.9352e-05 | 6.9352e-05 | 6.9352e-05 |   0.0 |  0.00
Modify  | 0.1595     | 0.1595     | 0.1595     |   0.0 |  0.87
Other   |            | 0.02589    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138986.0 ave      138986 max      138986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138986
Ave neighs/atom = 69.493000
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 = 333.337123204673, Press = -0.673671181707768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     -8067.95     -8067.95   -8153.4848   -8153.4848    331.02848    331.02848    23370.437    23370.437    1092.3092    1092.3092 
   21000    -8065.605    -8065.605   -8152.9326   -8152.9326    337.96681    337.96681    23427.157    23427.157   -2383.2585   -2383.2585 
Loop time of 18.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.703 ns/day, 5.103 hours/ns, 54.437 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.141     | 18.141     | 18.141     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044367   | 0.044367   | 0.044367   |   0.0 |  0.24
Output  | 6.84e-05   | 6.84e-05   | 6.84e-05   |   0.0 |  0.00
Modify  | 0.15889    | 0.15889    | 0.15889    |   0.0 |  0.86
Other   |            | 0.02573    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139052.0 ave      139052 max      139052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139052
Ave neighs/atom = 69.526000
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 = 333.389438146609, Press = 3.27850196967226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8065.605    -8065.605   -8152.9326   -8152.9326    337.96681    337.96681    23427.157    23427.157   -2383.2585   -2383.2585 
   22000   -8070.2764   -8070.2764   -8152.5471   -8152.5471    318.39597    318.39597    23334.968    23334.968    3512.9525    3512.9525 
Loop time of 18.6596 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.630 ns/day, 5.183 hours/ns, 53.592 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.42      | 18.42      | 18.42      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04517    | 0.04517    | 0.04517    |   0.0 |  0.24
Output  | 6.3404e-05 | 6.3404e-05 | 6.3404e-05 |   0.0 |  0.00
Modify  | 0.16712    | 0.16712    | 0.16712    |   0.0 |  0.90
Other   |            | 0.02713    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138727.0 ave      138727 max      138727 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138727
Ave neighs/atom = 69.363500
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 = 333.314382036356, Press = -3.69865348086057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8070.2764   -8070.2764   -8152.5471   -8152.5471    318.39597    318.39597    23334.968    23334.968    3512.9525    3512.9525 
   23000   -8065.1732   -8065.1732   -8152.2775   -8152.2775     337.1026     337.1026    23427.101    23427.101   -2417.7244   -2417.7244 
Loop time of 18.1716 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.048 hours/ns, 55.031 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.954     | 17.954     | 17.954     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04225    | 0.04225    | 0.04225    |   0.0 |  0.23
Output  | 0.00010275 | 0.00010275 | 0.00010275 |   0.0 |  0.00
Modify  | 0.15252    | 0.15252    | 0.15252    |   0.0 |  0.84
Other   |            | 0.02316    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139319.0 ave      139319 max      139319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139319
Ave neighs/atom = 69.659500
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 = 333.278040113472, Press = 2.7308724895257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8065.1732   -8065.1732   -8152.2775   -8152.2775     337.1026     337.1026    23427.101    23427.101   -2417.7244   -2417.7244 
   24000   -8072.4492   -8072.4492   -8156.8589   -8156.8589    326.67428    326.67428    23348.481    23348.481    2481.2837    2481.2837 
Loop time of 18.7022 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.620 ns/day, 5.195 hours/ns, 53.470 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.468     | 18.468     | 18.468     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044956   | 0.044956   | 0.044956   |   0.0 |  0.24
Output  | 6.3988e-05 | 6.3988e-05 | 6.3988e-05 |   0.0 |  0.00
Modify  | 0.16365    | 0.16365    | 0.16365    |   0.0 |  0.88
Other   |            | 0.0256     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138767.0 ave      138767 max      138767 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138767
Ave neighs/atom = 69.383500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23387.508145817

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0