# 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 2.8780683577060704*${_u_distance}
variable latticeconst_converted equal 2.8780683577060704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87806835770607
Lattice spacing in x,y,z = 2.8780684 2.8780684 2.8780684
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 (28.780684 28.780684 28.780684)
  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 (28.780684 28.780684 28.780684)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== 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-XXXXXX8StgVB/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXX8StgVB/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23839.8387891947    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*1*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23839.8387891947*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23839.8387891947 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_731771351835_000#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   -7601.9866   -7601.9866   -7672.5661   -7672.5661       273.15       273.15    23839.839    23839.839    3162.2225    3162.2225 
    1000   -7529.7457   -7529.7457   -7600.0255   -7600.0255    271.99006    271.99006    23967.836    23967.836    -112.4603    -112.4603 
Loop time of 43.7072 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.977 ns/day, 12.141 hours/ns, 22.880 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.138     | 43.138     | 43.138     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13245    | 0.13245    | 0.13245    |   0.0 |  0.30
Output  | 0.00019978 | 0.00019978 | 0.00019978 |   0.0 |  0.00
Modify  | 0.36958    | 0.36958    | 0.36958    |   0.0 |  0.85
Other   |            | 0.06718    |            |       |  0.15

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   -7529.7457   -7529.7457   -7600.0255   -7600.0255    271.99006    271.99006    23967.836    23967.836    -112.4603    -112.4603 
    2000   -7528.2731   -7528.2731    -7598.982    -7598.982     273.6505     273.6505    23976.663    23976.663   -672.46936   -672.46936 
Loop time of 43.6734 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.978 ns/day, 12.131 hours/ns, 22.897 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    | 43.111     | 43.111     | 43.111     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12867    | 0.12867    | 0.12867    |   0.0 |  0.29
Output  | 0.00023549 | 0.00023549 | 0.00023549 |   0.0 |  0.00
Modify  | 0.36646    | 0.36646    | 0.36646    |   0.0 |  0.84
Other   |            | 0.06743    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5416.00 ave        5416 max        5416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136136.0 ave      136136 max      136136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136136
Ave neighs/atom = 68.068000
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   -7528.2731   -7528.2731    -7598.982    -7598.982     273.6505     273.6505    23976.663    23976.663   -672.46936   -672.46936 
    3000    -7531.367    -7531.367   -7601.9871   -7601.9871    273.30698    273.30698    23978.463    23978.463   -1280.0944   -1280.0944 
Loop time of 44.368 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.947 ns/day, 12.324 hours/ns, 22.539 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    | 43.783     | 43.783     | 43.783     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13204    | 0.13204    | 0.13204    |   0.0 |  0.30
Output  | 0.00018893 | 0.00018893 | 0.00018893 |   0.0 |  0.00
Modify  | 0.38387    | 0.38387    | 0.38387    |   0.0 |  0.87
Other   |            | 0.06933    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136135.0 ave      136135 max      136135 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136135
Ave neighs/atom = 68.067500
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    -7531.367    -7531.367   -7601.9871   -7601.9871    273.30698    273.30698    23978.463    23978.463   -1280.0944   -1280.0944 
    4000   -7527.1493   -7527.1493     -7599.24     -7599.24    278.99837    278.99837    23988.174    23988.174   -1521.1688   -1521.1688 
Loop time of 45.1412 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.564     | 44.564     | 44.564     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13182    | 0.13182    | 0.13182    |   0.0 |  0.29
Output  | 0.00019059 | 0.00019059 | 0.00019059 |   0.0 |  0.00
Modify  | 0.37669    | 0.37669    | 0.37669    |   0.0 |  0.83
Other   |            | 0.06853    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136119.0 ave      136119 max      136119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136119
Ave neighs/atom = 68.059500
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   -7527.1493   -7527.1493     -7599.24     -7599.24    278.99837    278.99837    23988.174    23988.174   -1521.1688   -1521.1688 
    5000    -7531.341    -7531.341   -7600.8228   -7600.8228    268.90195    268.90195    23938.324    23938.324    1812.8457    1812.8457 
Loop time of 43.7887 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.973 ns/day, 12.164 hours/ns, 22.837 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.218     | 43.218     | 43.218     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.129      | 0.129      | 0.129      |   0.0 |  0.29
Output  | 0.00015558 | 0.00015558 | 0.00015558 |   0.0 |  0.00
Modify  | 0.37293    | 0.37293    | 0.37293    |   0.0 |  0.85
Other   |            | 0.0685     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136150.0 ave      136150 max      136150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136150
Ave neighs/atom = 68.075000
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 = 269.658157875076, Press = 358.296638714207
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    -7531.341    -7531.341   -7600.8228   -7600.8228    268.90195    268.90195    23938.324    23938.324    1812.8457    1812.8457 
    6000   -7529.0639   -7529.0639   -7598.9623   -7598.9623    270.51373    270.51373    23971.031    23971.031    -661.2715    -661.2715 
Loop time of 47.0872 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.835 ns/day, 13.080 hours/ns, 21.237 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.463     | 46.463     | 46.463     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13661    | 0.13661    | 0.13661    |   0.0 |  0.29
Output  | 0.00015272 | 0.00015272 | 0.00015272 |   0.0 |  0.00
Modify  | 0.41844    | 0.41844    | 0.41844    |   0.0 |  0.89
Other   |            | 0.06861    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136119.0 ave      136119 max      136119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136119
Ave neighs/atom = 68.059500
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 = 272.606500666369, Press = -28.2366189097109
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   -7529.0639   -7529.0639   -7598.9623   -7598.9623    270.51373    270.51373    23971.031    23971.031    -661.2715    -661.2715 
    7000   -7528.6611   -7528.6611   -7601.0913   -7601.0913     280.3124     280.3124    23992.199    23992.199   -1822.2289   -1822.2289 
Loop time of 44.6992 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.416 hours/ns, 22.372 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.107     | 44.107     | 44.107     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13123    | 0.13123    | 0.13123    |   0.0 |  0.29
Output  | 0.00015246 | 0.00015246 | 0.00015246 |   0.0 |  0.00
Modify  | 0.39397    | 0.39397    | 0.39397    |   0.0 |  0.88
Other   |            | 0.06647    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136149.0 ave      136149 max      136149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136149
Ave neighs/atom = 68.074500
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 = 272.444340441174, Press = -12.1319155211307
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   -7528.6611   -7528.6611   -7601.0913   -7601.0913     280.3124     280.3124    23992.199    23992.199   -1822.2289   -1822.2289 
    8000   -7530.8805   -7530.8805   -7600.2856   -7600.2856    268.60476    268.60476    23971.005    23971.005   -288.37928   -288.37928 
Loop time of 45.7511 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.888 ns/day, 12.709 hours/ns, 21.857 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    | 45.15      | 45.15      | 45.15      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13295    | 0.13295    | 0.13295    |   0.0 |  0.29
Output  | 0.00019793 | 0.00019793 | 0.00019793 |   0.0 |  0.00
Modify  | 0.3996     | 0.3996     | 0.3996     |   0.0 |  0.87
Other   |            | 0.06816    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136098.0 ave      136098 max      136098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136098
Ave neighs/atom = 68.049000
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 = 273.153428008495, Press = 28.2987201133574
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   -7530.8805   -7530.8805   -7600.2856   -7600.2856    268.60476    268.60476    23971.005    23971.005   -288.37928   -288.37928 
    9000   -7530.9866   -7530.9866   -7599.8452   -7599.8452    266.49012    266.49012    23908.705    23908.705     4212.322     4212.322 
Loop time of 49.2792 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.689 hours/ns, 20.293 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    | 48.638     | 48.638     | 48.638     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14174    | 0.14174    | 0.14174    |   0.0 |  0.29
Output  | 0.00023786 | 0.00023786 | 0.00023786 |   0.0 |  0.00
Modify  | 0.43232    | 0.43232    | 0.43232    |   0.0 |  0.88
Other   |            | 0.06657    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5409.00 ave        5409 max        5409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136142.0 ave      136142 max      136142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136142
Ave neighs/atom = 68.071000
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 = 273.420409792633, Press = 2.0214738782265
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   -7530.9866   -7530.9866   -7599.8452   -7599.8452    266.49012    266.49012    23908.705    23908.705     4212.322     4212.322 
   10000   -7532.3352   -7532.3352    -7601.026    -7601.026    265.84047    265.84047    23964.317    23964.317   -460.09737   -460.09737 
Loop time of 43.6938 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.977 ns/day, 12.137 hours/ns, 22.887 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    | 43.113     | 43.113     | 43.113     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13014    | 0.13014    | 0.13014    |   0.0 |  0.30
Output  | 0.00015523 | 0.00015523 | 0.00015523 |   0.0 |  0.00
Modify  | 0.38334    | 0.38334    | 0.38334    |   0.0 |  0.88
Other   |            | 0.06742    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136182.0 ave      136182 max      136182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136182
Ave neighs/atom = 68.091000
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 = 273.195252001545, Press = -9.20857895755694
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   -7532.3352   -7532.3352    -7601.026    -7601.026    265.84047    265.84047    23964.317    23964.317   -460.09737   -460.09737 
   11000    -7529.481    -7529.481   -7599.6916   -7599.6916    271.72197    271.72197    23988.706    23988.706   -1510.0252   -1510.0252 
Loop time of 43.6312 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.980 ns/day, 12.120 hours/ns, 22.919 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    | 43.039     | 43.039     | 43.039     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13007    | 0.13007    | 0.13007    |   0.0 |  0.30
Output  | 0.00015312 | 0.00015312 | 0.00015312 |   0.0 |  0.00
Modify  | 0.39385    | 0.39385    | 0.39385    |   0.0 |  0.90
Other   |            | 0.06857    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5423.00 ave        5423 max        5423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136127.0 ave      136127 max      136127 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136127
Ave neighs/atom = 68.063500
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 = 272.987215031969, Press = -1.42255940861995
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    -7529.481    -7529.481   -7599.6916   -7599.6916    271.72197    271.72197    23988.706    23988.706   -1510.0252   -1510.0252 
   12000   -7527.8074   -7527.8074   -7600.6854   -7600.6854    282.04546    282.04546    23954.763    23954.763    1083.2578    1083.2578 
Loop time of 43.1421 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.003 ns/day, 11.984 hours/ns, 23.179 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    | 42.568     | 42.568     | 42.568     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1275     | 0.1275     | 0.1275     |   0.0 |  0.30
Output  | 0.00015212 | 0.00015212 | 0.00015212 |   0.0 |  0.00
Modify  | 0.37911    | 0.37911    | 0.37911    |   0.0 |  0.88
Other   |            | 0.06726    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5398.00 ave        5398 max        5398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136105.0 ave      136105 max      136105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136105
Ave neighs/atom = 68.052500
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 = 273.030761458657, Press = 6.81984303652554
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   -7527.8074   -7527.8074   -7600.6854   -7600.6854    282.04546    282.04546    23954.763    23954.763    1083.2578    1083.2578 
   13000   -7530.6886   -7530.6886   -7602.9748   -7602.9748    279.75497    279.75497    23942.871    23942.871    1684.0524    1684.0524 
Loop time of 42.8602 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.016 ns/day, 11.906 hours/ns, 23.332 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    | 42.302     | 42.302     | 42.302     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.29
Output  | 0.00015847 | 0.00015847 | 0.00015847 |   0.0 |  0.00
Modify  | 0.36688    | 0.36688    | 0.36688    |   0.0 |  0.86
Other   |            | 0.06519    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5422.00 ave        5422 max        5422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136128.0 ave      136128 max      136128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136128
Ave neighs/atom = 68.064000
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 = 273.344817438645, Press = -5.92101418369528
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   -7530.6886   -7530.6886   -7602.9748   -7602.9748    279.75497    279.75497    23942.871    23942.871    1684.0524    1684.0524 
   14000   -7528.3296   -7528.3296   -7598.9524   -7598.9524    273.31777    273.31777    24018.547    24018.547   -3742.2801   -3742.2801 
Loop time of 44.2524 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.952 ns/day, 12.292 hours/ns, 22.598 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.712     | 43.712     | 43.712     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12491    | 0.12491    | 0.12491    |   0.0 |  0.28
Output  | 0.00019471 | 0.00019471 | 0.00019471 |   0.0 |  0.00
Modify  | 0.35461    | 0.35461    | 0.35461    |   0.0 |  0.80
Other   |            | 0.06018    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136134.0 ave      136134 max      136134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136134
Ave neighs/atom = 68.067000
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 = 273.389308583271, Press = -3.08184691045065
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   -7528.3296   -7528.3296   -7598.9524   -7598.9524    273.31777    273.31777    24018.547    24018.547   -3742.2801   -3742.2801 
   15000   -7529.9949   -7529.9949   -7600.6822   -7600.6822    273.56725    273.56725    23966.762    23966.762   -18.381291   -18.381291 
Loop time of 44.5142 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.941 ns/day, 12.365 hours/ns, 22.465 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.975     | 43.975     | 43.975     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.28
Output  | 0.00015692 | 0.00015692 | 0.00015692 |   0.0 |  0.00
Modify  | 0.35438    | 0.35438    | 0.35438    |   0.0 |  0.80
Other   |            | 0.06037    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136089.0 ave      136089 max      136089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136089
Ave neighs/atom = 68.044500
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 = 273.461961916416, Press = 6.99222884282213
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   -7529.9949   -7529.9949   -7600.6822   -7600.6822    273.56725    273.56725    23966.762    23966.762   -18.381291   -18.381291 
   16000   -7527.1413   -7527.1413   -7598.7081   -7598.7081    276.97095    276.97095    23953.629    23953.629    1710.7226    1710.7226 
Loop time of 44.5526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.939 ns/day, 12.376 hours/ns, 22.445 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.012     | 44.012     | 44.012     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12597    | 0.12597    | 0.12597    |   0.0 |  0.28
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.35377    | 0.35377    | 0.35377    |   0.0 |  0.79
Other   |            | 0.06023    |            |       |  0.14

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:        136121.0 ave      136121 max      136121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136121
Ave neighs/atom = 68.060500
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 = 273.644851629117, Press = -1.4411259896035
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   -7527.1413   -7527.1413   -7598.7081   -7598.7081    276.97095    276.97095    23953.629    23953.629    1710.7226    1710.7226 
   17000   -7531.8282   -7531.8282   -7601.5506   -7601.5506    269.83277    269.83277    23984.766    23984.766   -1723.3952   -1723.3952 
Loop time of 44.6072 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.937 ns/day, 12.391 hours/ns, 22.418 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    | 44.068     | 44.068     | 44.068     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.28
Output  | 0.00015453 | 0.00015453 | 0.00015453 |   0.0 |  0.00
Modify  | 0.35425    | 0.35425    | 0.35425    |   0.0 |  0.79
Other   |            | 0.05992    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136179.0 ave      136179 max      136179 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136179
Ave neighs/atom = 68.089500
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 = 273.493853562384, Press = 1.37726004985203
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   -7531.8282   -7531.8282   -7601.5506   -7601.5506    269.83277    269.83277    23984.766    23984.766   -1723.3952   -1723.3952 
   18000   -7527.8871   -7527.8871   -7598.5988   -7598.5988    273.66165    273.66165     23958.39     23958.39     750.1362     750.1362 
Loop time of 44.5006 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.942 ns/day, 12.361 hours/ns, 22.472 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    | 43.963     | 43.963     | 43.963     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12437    | 0.12437    | 0.12437    |   0.0 |  0.28
Output  | 0.00015504 | 0.00015504 | 0.00015504 |   0.0 |  0.00
Modify  | 0.3534     | 0.3534     | 0.3534     |   0.0 |  0.79
Other   |            | 0.05985    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136130.0 ave      136130 max      136130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136130
Ave neighs/atom = 68.065000
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 = 273.367833548859, Press = 1.70343580983669
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   -7527.8871   -7527.8871   -7598.5988   -7598.5988    273.66165    273.66165     23958.39     23958.39     750.1362     750.1362 
   19000   -7525.7908   -7525.7908   -7598.0688   -7598.0688    279.72338    279.72338    23995.769    23995.769   -1494.8571   -1494.8571 
Loop time of 41.1415 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.100 ns/day, 11.428 hours/ns, 24.306 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    | 40.606     | 40.606     | 40.606     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.29
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.35139    | 0.35139    | 0.35139    |   0.0 |  0.85
Other   |            | 0.06395    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5396.00 ave        5396 max        5396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136158.0 ave      136158 max      136158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136158
Ave neighs/atom = 68.079000
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 = 273.346293519593, Press = -1.9610763555372
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   -7525.7908   -7525.7908   -7598.0688   -7598.0688    279.72338    279.72338    23995.769    23995.769   -1494.8571   -1494.8571 
   20000   -7530.5736   -7530.5736   -7599.4768   -7599.4768     266.6624     266.6624    23977.887    23977.887   -844.93894   -844.93894 
Loop time of 41.0338 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.106 ns/day, 11.398 hours/ns, 24.370 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    | 40.497     | 40.497     | 40.497     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12046    | 0.12046    | 0.12046    |   0.0 |  0.29
Output  | 0.00015366 | 0.00015366 | 0.00015366 |   0.0 |  0.00
Modify  | 0.35073    | 0.35073    | 0.35073    |   0.0 |  0.85
Other   |            | 0.06527    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136154.0 ave      136154 max      136154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136154
Ave neighs/atom = 68.077000
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 = 273.384448800112, Press = 3.59796337784571
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   -7530.5736   -7530.5736   -7599.4768   -7599.4768     266.6624     266.6624    23977.887    23977.887   -844.93894   -844.93894 
   21000   -7532.1473   -7532.1473    -7601.718    -7601.718    269.24573    269.24573    23937.914    23937.914    1494.2808    1494.2808 
Loop time of 40.9438 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.110 ns/day, 11.373 hours/ns, 24.424 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    | 40.406     | 40.406     | 40.406     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.30
Output  | 0.00015222 | 0.00015222 | 0.00015222 |   0.0 |  0.00
Modify  | 0.35254    | 0.35254    | 0.35254    |   0.0 |  0.86
Other   |            | 0.06459    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136112.0 ave      136112 max      136112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136112
Ave neighs/atom = 68.056000
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 = 273.311522251206, Press = -0.963569284112932
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   -7532.1473   -7532.1473    -7601.718    -7601.718    269.24573    269.24573    23937.914    23937.914    1494.2808    1494.2808 
   22000   -7527.8058   -7527.8058   -7599.4642   -7599.4642    277.32536    277.32536    23972.984    23972.984   -497.72951   -497.72951 
Loop time of 41.0015 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.107 ns/day, 11.389 hours/ns, 24.389 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    | 40.467     | 40.467     | 40.467     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.29
Output  | 0.00015239 | 0.00015239 | 0.00015239 |   0.0 |  0.00
Modify  | 0.34979    | 0.34979    | 0.34979    |   0.0 |  0.85
Other   |            | 0.06453    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136140.0 ave      136140 max      136140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136140
Ave neighs/atom = 68.070000
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 = 273.222293298217, Press = -3.07051911691127
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   -7527.8058   -7527.8058   -7599.4642   -7599.4642    277.32536    277.32536    23972.984    23972.984   -497.72951   -497.72951 
   23000   -7531.6682   -7531.6682   -7600.8059   -7600.8059    267.56983    267.56983    23977.076    23977.076   -584.24222   -584.24222 
Loop time of 44.081 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 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    | 43.54      | 43.54      | 43.54      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12367    | 0.12367    | 0.12367    |   0.0 |  0.28
Output  | 0.00021139 | 0.00021139 | 0.00021139 |   0.0 |  0.00
Modify  | 0.35529    | 0.35529    | 0.35529    |   0.0 |  0.81
Other   |            | 0.06159    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136128.0 ave      136128 max      136128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136128
Ave neighs/atom = 68.064000
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 = 273.206424903758, Press = 1.14109169308614
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   -7531.6682   -7531.6682   -7600.8059   -7600.8059    267.56983    267.56983    23977.076    23977.076   -584.24222   -584.24222 
   24000   -7527.2643   -7527.2643   -7597.1098   -7597.1098    270.30925    270.30925     23951.15     23951.15    1507.4039    1507.4039 
Loop time of 45.1805 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.912 ns/day, 12.550 hours/ns, 22.133 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    | 44.636     | 44.636     | 44.636     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.28
Output  | 0.00015553 | 0.00015553 | 0.00015553 |   0.0 |  0.00
Modify  | 0.35882    | 0.35882    | 0.35882    |   0.0 |  0.79
Other   |            | 0.06056    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136115.0 ave      136115 max      136115 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136115
Ave neighs/atom = 68.057500
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 = 273.101126807864, Press = -1.70187540012927
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 
   24000   -7527.2643   -7527.2643   -7597.1098   -7597.1098    270.30925    270.30925     23951.15     23951.15    1507.4039    1507.4039 
   25000   -7530.3774   -7530.3774   -7598.6047   -7598.6047    264.04684    264.04684    24004.219    24004.219   -3003.6997   -3003.6997 
Loop time of 46.8751 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.021 hours/ns, 21.333 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    | 46.301     | 46.301     | 46.301     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13019    | 0.13019    | 0.13019    |   0.0 |  0.28
Output  | 0.00019209 | 0.00019209 | 0.00019209 |   0.0 |  0.00
Modify  | 0.3814     | 0.3814     | 0.3814     |   0.0 |  0.81
Other   |            | 0.06248    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136172.0 ave      136172 max      136172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136172
Ave neighs/atom = 68.086000
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 = 273.126006133601, Press = -2.73674931294871
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 
   25000   -7530.3774   -7530.3774   -7598.6047   -7598.6047    264.04684    264.04684    24004.219    24004.219   -3003.6997   -3003.6997 
   26000   -7526.6729   -7526.6729   -7598.9703   -7598.9703    279.79855    279.79855    23968.076    23968.076     126.3123     126.3123 
Loop time of 50.4547 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.712 ns/day, 14.015 hours/ns, 19.820 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    | 49.8       | 49.8       | 49.8       |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14453    | 0.14453    | 0.14453    |   0.0 |  0.29
Output  | 0.00019229 | 0.00019229 | 0.00019229 |   0.0 |  0.00
Modify  | 0.44317    | 0.44317    | 0.44317    |   0.0 |  0.88
Other   |            | 0.06716    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5362.00 ave        5362 max        5362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136120.0 ave      136120 max      136120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136120
Ave neighs/atom = 68.060000
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 = 273.246715877393, Press = 1.31497320232272
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 
   26000   -7526.6729   -7526.6729   -7598.9703   -7598.9703    279.79855    279.79855    23968.076    23968.076     126.3123     126.3123 
   27000   -7528.5147   -7528.5147   -7600.4731   -7600.4731    278.48642    278.48642     23966.65     23966.65    189.35873    189.35873 
Loop time of 50.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.709 ns/day, 14.039 hours/ns, 19.786 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    | 49.884     | 49.884     | 49.884     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.145      | 0.145      | 0.145      |   0.0 |  0.29
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.4456     | 0.4456     | 0.4456     |   0.0 |  0.88
Other   |            | 0.06678    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136160.0 ave      136160 max      136160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136160
Ave neighs/atom = 68.080000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23968.2640304054

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0