# 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-XXXXXXmyk1mJ/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXmyk1mJ/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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   -7596.8188   -7596.8188   -7672.5661   -7672.5661       293.15       293.15    23839.839    23839.839     3393.761     3393.761 
    1000    -7519.138    -7519.138   -7595.2466   -7595.2466    294.54819    294.54819     24011.58     24011.58   -2635.2846   -2635.2846 
Loop time of 45.5212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.898 ns/day, 12.645 hours/ns, 21.968 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    | 44.928     | 44.928     | 44.928     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13758    | 0.13758    | 0.13758    |   0.0 |  0.30
Output  | 0.00028281 | 0.00028281 | 0.00028281 |   0.0 |  0.00
Modify  | 0.38499    | 0.38499    | 0.38499    |   0.0 |  0.85
Other   |            | 0.06985    |            |       |  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    -7519.138    -7519.138   -7595.2466   -7595.2466    294.54819    294.54819     24011.58     24011.58   -2635.2846   -2635.2846 
    2000   -7517.4392   -7517.4392   -7593.9056   -7593.9056    295.93296    295.93296    23984.526    23984.526   -447.99182   -447.99182 
Loop time of 44.2921 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.951 ns/day, 12.303 hours/ns, 22.577 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    | 43.717     | 43.717     | 43.717     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12971    | 0.12971    | 0.12971    |   0.0 |  0.29
Output  | 0.00018787 | 0.00018787 | 0.00018787 |   0.0 |  0.00
Modify  | 0.37515    | 0.37515    | 0.37515    |   0.0 |  0.85
Other   |            | 0.06986    |            |       |  0.16

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:        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 = 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   -7517.4392   -7517.4392   -7593.9056   -7593.9056    295.93296    295.93296    23984.526    23984.526   -447.99182   -447.99182 
    3000   -7520.9356   -7520.9356     -7595.29     -7595.29    287.75929    287.75929    23990.906    23990.906   -886.13753   -886.13753 
Loop time of 47.0253 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.063 hours/ns, 21.265 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    | 46.412     | 46.412     | 46.412     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13822    | 0.13822    | 0.13822    |   0.0 |  0.29
Output  | 0.00023598 | 0.00023598 | 0.00023598 |   0.0 |  0.00
Modify  | 0.40399    | 0.40399    | 0.40399    |   0.0 |  0.86
Other   |            | 0.07113    |            |       |  0.15

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:        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 = 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   -7520.9356   -7520.9356     -7595.29     -7595.29    287.75929    287.75929    23990.906    23990.906   -886.13753   -886.13753 
    4000    -7516.463    -7516.463    -7593.497    -7593.497    298.12967    298.12967    23960.133    23960.133    1648.7423    1648.7423 
Loop time of 46.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.898 hours/ns, 21.536 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    | 45.839     | 45.839     | 45.839     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13403    | 0.13403    | 0.13403    |   0.0 |  0.29
Output  | 0.0001875  | 0.0001875  | 0.0001875  |   0.0 |  0.00
Modify  | 0.39035    | 0.39035    | 0.39035    |   0.0 |  0.84
Other   |            | 0.06952    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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 = 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    -7516.463    -7516.463    -7593.497    -7593.497    298.12967    298.12967    23960.133    23960.133    1648.7423    1648.7423 
    5000   -7521.1507   -7521.1507    -7596.492    -7596.492    291.57842    291.57842    23998.324    23998.324   -2183.1409   -2183.1409 
Loop time of 41.6861 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.579 hours/ns, 23.989 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    | 41.16      | 41.16      | 41.16      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12066    | 0.12066    | 0.12066    |   0.0 |  0.29
Output  | 0.00019924 | 0.00019924 | 0.00019924 |   0.0 |  0.00
Modify  | 0.33963    | 0.33963    | 0.33963    |   0.0 |  0.81
Other   |            | 0.06557    |            |       |  0.16

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:        136214.0 ave      136214 max      136214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136214
Ave neighs/atom = 68.107000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 289.199859894555, Press = 270.589670803431
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   -7521.1507   -7521.1507    -7596.492    -7596.492    291.57842    291.57842    23998.324    23998.324   -2183.1409   -2183.1409 
    6000   -7518.9302   -7518.9302   -7592.5486   -7592.5486     284.9111     284.9111    23965.882    23965.882    1624.6473    1624.6473 
Loop time of 43.322 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.994 ns/day, 12.034 hours/ns, 23.083 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    | 42.748     | 42.748     | 42.748     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.29
Output  | 0.00015359 | 0.00015359 | 0.00015359 |   0.0 |  0.00
Modify  | 0.37965    | 0.37965    | 0.37965    |   0.0 |  0.88
Other   |            | 0.06787    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136146.0 ave      136146 max      136146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136146
Ave neighs/atom = 68.073000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.335592532307, Press = 56.5682648289161
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   -7518.9302   -7518.9302   -7592.5486   -7592.5486     284.9111     284.9111    23965.882    23965.882    1624.6473    1624.6473 
    7000   -7519.4041   -7519.4041    -7594.391    -7594.391    290.20709    290.20709    23982.782    23982.782    44.053423    44.053423 
Loop time of 44.9064 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.924 ns/day, 12.474 hours/ns, 22.269 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    | 44.312     | 44.312     | 44.312     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13055    | 0.13055    | 0.13055    |   0.0 |  0.29
Output  | 0.00015276 | 0.00015276 | 0.00015276 |   0.0 |  0.00
Modify  | 0.39499    | 0.39499    | 0.39499    |   0.0 |  0.88
Other   |            | 0.06864    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136205.0 ave      136205 max      136205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136205
Ave neighs/atom = 68.102500
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 = 291.200302736395, Press = 14.3576048018222
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   -7519.4041   -7519.4041    -7594.391    -7594.391    290.20709    290.20709    23982.782    23982.782    44.053423    44.053423 
    8000   -7520.5662   -7520.5662   -7595.0124   -7595.0124    288.11464    288.11464    23975.614    23975.614    451.10322    451.10322 
Loop time of 45.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.902 ns/day, 12.620 hours/ns, 22.010 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    | 44.823     | 44.823     | 44.823     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13411    | 0.13411    | 0.13411    |   0.0 |  0.30
Output  | 0.00018799 | 0.00018799 | 0.00018799 |   0.0 |  0.00
Modify  | 0.40623    | 0.40623    | 0.40623    |   0.0 |  0.89
Other   |            | 0.06996    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5395.00 ave        5395 max        5395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136169.0 ave      136169 max      136169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136169
Ave neighs/atom = 68.084500
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 = 291.549832571869, Press = -2.0692089581872
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   -7520.5662   -7520.5662   -7595.0124   -7595.0124    288.11464    288.11464    23975.614    23975.614    451.10322    451.10322 
    9000   -7515.5733   -7515.5733   -7593.2539   -7593.2539    300.63178    300.63178    24004.673    24004.673   -1791.9453   -1791.9453 
Loop time of 44.741 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.931 ns/day, 12.428 hours/ns, 22.351 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    | 44.152     | 44.152     | 44.152     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12938    | 0.12938    | 0.12938    |   0.0 |  0.29
Output  | 0.00015275 | 0.00015275 | 0.00015275 |   0.0 |  0.00
Modify  | 0.39081    | 0.39081    | 0.39081    |   0.0 |  0.87
Other   |            | 0.0688     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136152.0 ave      136152 max      136152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136152
Ave neighs/atom = 68.076000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.002343183769, Press = 18.3690392484565
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   -7515.5733   -7515.5733   -7593.2539   -7593.2539    300.63178    300.63178    24004.673    24004.673   -1791.9453   -1791.9453 
   10000   -7519.9646   -7519.9646   -7595.4311   -7595.4311     292.0633     292.0633    23961.381    23961.381    1404.8084    1404.8084 
Loop time of 44.0568 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 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    | 43.469     | 43.469     | 43.469     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.29
Output  | 0.00023417 | 0.00023417 | 0.00023417 |   0.0 |  0.00
Modify  | 0.39001    | 0.39001    | 0.39001    |   0.0 |  0.89
Other   |            | 0.06895    |            |       |  0.16

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:        136184.0 ave      136184 max      136184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136184
Ave neighs/atom = 68.092000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.662905498686, Press = -7.39068220720862
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   -7519.9646   -7519.9646   -7595.4311   -7595.4311     292.0633     292.0633    23961.381    23961.381    1404.8084    1404.8084 
   11000    -7519.223    -7519.223   -7595.1161   -7595.1161    293.71417    293.71417     23999.81     23999.81   -1443.9732   -1443.9732 
Loop time of 47.7919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.276 hours/ns, 20.924 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    | 47.157     | 47.157     | 47.157     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13823    | 0.13823    | 0.13823    |   0.0 |  0.29
Output  | 0.00015027 | 0.00015027 | 0.00015027 |   0.0 |  0.00
Modify  | 0.42565    | 0.42565    | 0.42565    |   0.0 |  0.89
Other   |            | 0.07072    |            |       |  0.15

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:        136162.0 ave      136162 max      136162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136162
Ave neighs/atom = 68.081000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.775433992056, Press = 12.3237281137194
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    -7519.223    -7519.223   -7595.1161   -7595.1161    293.71417    293.71417     23999.81     23999.81   -1443.9732   -1443.9732 
   12000   -7520.3349   -7520.3349    -7593.334    -7593.334    282.51382    282.51382    23976.757    23976.757   -165.44985   -165.44985 
Loop time of 49.4885 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.746 ns/day, 13.747 hours/ns, 20.207 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    | 48.841     | 48.841     | 48.841     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14082    | 0.14082    | 0.14082    |   0.0 |  0.28
Output  | 0.00015565 | 0.00015565 | 0.00015565 |   0.0 |  0.00
Modify  | 0.43846    | 0.43846    | 0.43846    |   0.0 |  0.89
Other   |            | 0.06839    |            |       |  0.14

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:        136107.0 ave      136107 max      136107 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136107
Ave neighs/atom = 68.053500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.397309344604, Press = 0.228905509968846
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   -7520.3349   -7520.3349    -7593.334    -7593.334    282.51382    282.51382    23976.757    23976.757   -165.44985   -165.44985 
   13000   -7514.6772   -7514.6772   -7590.5457   -7590.5457    293.61903    293.61903    24009.712    24009.712   -1888.2733   -1888.2733 
Loop time of 47.3998 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.823 ns/day, 13.167 hours/ns, 21.097 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    | 46.812     | 46.812     | 46.812     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13101    | 0.13101    | 0.13101    |   0.0 |  0.28
Output  | 0.00015716 | 0.00015716 | 0.00015716 |   0.0 |  0.00
Modify  | 0.3927     | 0.3927     | 0.3927     |   0.0 |  0.83
Other   |            | 0.06401    |            |       |  0.14

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:        136173.0 ave      136173 max      136173 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136173
Ave neighs/atom = 68.086500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.738908381272, Press = 6.12275786011557
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   -7514.6772   -7514.6772   -7590.5457   -7590.5457    293.61903    293.61903    24009.712    24009.712   -1888.2733   -1888.2733 
   14000   -7520.0967   -7520.0967   -7596.2466   -7596.2466    294.70814    294.70814    23949.465    23949.465    2294.7757    2294.7757 
Loop time of 44.9304 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.923 ns/day, 12.481 hours/ns, 22.257 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    | 44.391     | 44.391     | 44.391     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12335    | 0.12335    | 0.12335    |   0.0 |  0.27
Output  | 0.00015595 | 0.00015595 | 0.00015595 |   0.0 |  0.00
Modify  | 0.35497    | 0.35497    | 0.35497    |   0.0 |  0.79
Other   |            | 0.06088    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5357.00 ave        5357 max        5357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136173.0 ave      136173 max      136173 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136173
Ave neighs/atom = 68.086500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.915751917947, Press = -10.3932381028794
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   -7520.0967   -7520.0967   -7596.2466   -7596.2466    294.70814    294.70814    23949.465    23949.465    2294.7757    2294.7757 
   15000   -7520.0167   -7520.0167   -7596.7346   -7596.7346    296.90607    296.90607    23987.966    23987.966   -1427.3618   -1427.3618 
Loop time of 44.7688 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.930 ns/day, 12.436 hours/ns, 22.337 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    | 44.228     | 44.228     | 44.228     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12388    | 0.12388    | 0.12388    |   0.0 |  0.28
Output  | 0.00015424 | 0.00015424 | 0.00015424 |   0.0 |  0.00
Modify  | 0.35594    | 0.35594    | 0.35594    |   0.0 |  0.80
Other   |            | 0.06058    |            |       |  0.14

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:        136211.0 ave      136211 max      136211 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136211
Ave neighs/atom = 68.105500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.039475578245, Press = 8.73288813626535
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   -7520.0167   -7520.0167   -7596.7346   -7596.7346    296.90607    296.90607    23987.966    23987.966   -1427.3618   -1427.3618 
   16000   -7516.8663   -7516.8663   -7593.4284   -7593.4284    296.30311    296.30311    23992.036    23992.036   -429.33429   -429.33429 
Loop time of 45.1512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.914 ns/day, 12.542 hours/ns, 22.148 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    | 44.612     | 44.612     | 44.612     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12372    | 0.12372    | 0.12372    |   0.0 |  0.27
Output  | 0.00015548 | 0.00015548 | 0.00015548 |   0.0 |  0.00
Modify  | 0.35478    | 0.35478    | 0.35478    |   0.0 |  0.79
Other   |            | 0.06021    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136166.0 ave      136166 max      136166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136166
Ave neighs/atom = 68.083000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.258440643558, Press = -1.71536639885591
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   -7516.8663   -7516.8663   -7593.4284   -7593.4284    296.30311    296.30311    23992.036    23992.036   -429.33429   -429.33429 
   17000   -7519.7113   -7519.7113   -7594.9852   -7594.9852    291.31757    291.31757    23982.302    23982.302   -38.956122   -38.956122 
Loop time of 45.3977 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 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    | 44.859     | 44.859     | 44.859     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12425    | 0.12425    | 0.12425    |   0.0 |  0.27
Output  | 0.00015526 | 0.00015526 | 0.00015526 |   0.0 |  0.00
Modify  | 0.35365    | 0.35365    | 0.35365    |   0.0 |  0.78
Other   |            | 0.06111    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5356.00 ave        5356 max        5356 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 = 293.38113911647, Press = 6.22177763137888
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   -7519.7113   -7519.7113   -7594.9852   -7594.9852    291.31757    291.31757    23982.302    23982.302   -38.956122   -38.956122 
   18000   -7519.5064   -7519.5064   -7592.9024   -7592.9024    284.05024    284.05024    23981.704    23981.704    128.16879    128.16879 
Loop time of 44.0283 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 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    | 43.489     | 43.489     | 43.489     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.28
Output  | 0.00015422 | 0.00015422 | 0.00015422 |   0.0 |  0.00
Modify  | 0.35476    | 0.35476    | 0.35476    |   0.0 |  0.81
Other   |            | 0.06176    |            |       |  0.14

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:        136143.0 ave      136143 max      136143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136143
Ave neighs/atom = 68.071500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.509199194417, Press = -0.935018539905667
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   -7519.5064   -7519.5064   -7592.9024   -7592.9024    284.05024    284.05024    23981.704    23981.704    128.16879    128.16879 
   19000   -7518.6058   -7518.6058   -7594.6617   -7594.6617    294.34444    294.34444    23971.618    23971.618    866.41763    866.41763 
Loop time of 46.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 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    | 46.049     | 46.049     | 46.049     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13028    | 0.13028    | 0.13028    |   0.0 |  0.28
Output  | 0.00015535 | 0.00015535 | 0.00015535 |   0.0 |  0.00
Modify  | 0.39385    | 0.39385    | 0.39385    |   0.0 |  0.84
Other   |            | 0.06521    |            |       |  0.14

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:        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 = 293.602382726217, Press = 7.5914543473987
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   -7518.6058   -7518.6058   -7594.6617   -7594.6617    294.34444    294.34444    23971.618    23971.618    866.41763    866.41763 
   20000   -7521.2561   -7521.2561   -7596.7616   -7596.7616    292.21414    292.21414     23987.65     23987.65   -513.29889   -513.29889 
Loop time of 52.1522 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.487 hours/ns, 19.175 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    | 51.497     | 51.497     | 51.497     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14165    | 0.14165    | 0.14165    |   0.0 |  0.27
Output  | 0.00019157 | 0.00019157 | 0.00019157 |   0.0 |  0.00
Modify  | 0.44573    | 0.44573    | 0.44573    |   0.0 |  0.85
Other   |            | 0.06799    |            |       |  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:        136181.0 ave      136181 max      136181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136181
Ave neighs/atom = 68.090500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.592118955551, Press = -5.23460690165679
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   -7521.2561   -7521.2561   -7596.7616   -7596.7616    292.21414    292.21414     23987.65     23987.65   -513.29889   -513.29889 
   21000     -7520.12     -7520.12   -7594.7771   -7594.7771    288.93081    288.93081    23963.896    23963.896    1365.8118    1365.8118 
Loop time of 51.8298 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 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    | 51.175     | 51.175     | 51.175     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14191    | 0.14191    | 0.14191    |   0.0 |  0.27
Output  | 0.00019238 | 0.00019238 | 0.00019238 |   0.0 |  0.00
Modify  | 0.44459    | 0.44459    | 0.44459    |   0.0 |  0.86
Other   |            | 0.06766    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136118.0 ave      136118 max      136118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136118
Ave neighs/atom = 68.059000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.568128325208, Press = 5.09092372889654
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     -7520.12     -7520.12   -7594.7771   -7594.7771    288.93081    288.93081    23963.896    23963.896    1365.8118    1365.8118 
   22000      -7517.3      -7517.3    -7593.305    -7593.305    294.14727    294.14727    24005.946    24005.946   -1817.3297   -1817.3297 
Loop time of 51.6868 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.357 hours/ns, 19.347 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    | 51.035     | 51.035     | 51.035     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14135    | 0.14135    | 0.14135    |   0.0 |  0.27
Output  | 0.00015267 | 0.00015267 | 0.00015267 |   0.0 |  0.00
Modify  | 0.44312    | 0.44312    | 0.44312    |   0.0 |  0.86
Other   |            | 0.06752    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136167.0 ave      136167 max      136167 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136167
Ave neighs/atom = 68.083500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.562405756562, Press = 3.34820917766343
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      -7517.3      -7517.3    -7593.305    -7593.305    294.14727    294.14727    24005.946    24005.946   -1817.3297   -1817.3297 
   23000    -7521.424    -7521.424   -7595.8035   -7595.8035    287.85625    287.85625    23958.054    23958.054    1559.7467    1559.7467 
Loop time of 45.7055 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 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    | 45.161     | 45.161     | 45.161     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12417    | 0.12417    | 0.12417    |   0.0 |  0.27
Output  | 0.00015576 | 0.00015576 | 0.00015576 |   0.0 |  0.00
Modify  | 0.35838    | 0.35838    | 0.35838    |   0.0 |  0.78
Other   |            | 0.0618     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5361.00 ave        5361 max        5361 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 = 293.392193277791, Press = 2.83393223035779
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    -7521.424    -7521.424   -7595.8035   -7595.8035    287.85625    287.85625    23958.054    23958.054    1559.7467    1559.7467 
   24000   -7517.3219   -7517.3219   -7592.8088   -7592.8088    292.14231    292.14231    23995.113    23995.113   -812.64632   -812.64632 
Loop time of 45.2914 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.908 ns/day, 12.581 hours/ns, 22.079 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    | 44.748     | 44.748     | 44.748     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12524    | 0.12524    | 0.12524    |   0.0 |  0.28
Output  | 0.00015764 | 0.00015764 | 0.00015764 |   0.0 |  0.00
Modify  | 0.35617    | 0.35617    | 0.35617    |   0.0 |  0.79
Other   |            | 0.06149    |            |       |  0.14

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:        136187.0 ave      136187 max      136187 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136187
Ave neighs/atom = 68.093500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.34709602635, Press = 0.305996947210192
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   -7517.3219   -7517.3219   -7592.8088   -7592.8088    292.14231    292.14231    23995.113    23995.113   -812.64632   -812.64632 
   25000   -7519.7727   -7519.7727   -7595.8283   -7595.8283     294.3432     294.3432    23961.122    23961.122    1395.9088    1395.9088 
Loop time of 46.4366 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 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    | 45.89      | 45.89      | 45.89      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12514    | 0.12514    | 0.12514    |   0.0 |  0.27
Output  | 0.00015987 | 0.00015987 | 0.00015987 |   0.0 |  0.00
Modify  | 0.35983    | 0.35983    | 0.35983    |   0.0 |  0.77
Other   |            | 0.06153    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5402.00 ave        5402 max        5402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136156.0 ave      136156 max      136156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136156
Ave neighs/atom = 68.078000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.414016011133, Press = 2.79851103364567
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   -7519.7727   -7519.7727   -7595.8283   -7595.8283     294.3432     294.3432    23961.122    23961.122    1395.9088    1395.9088 
   26000   -7513.6293   -7513.6293   -7589.6222   -7589.6222    294.10042    294.10042    24035.857    24035.857   -3639.4151   -3639.4151 
Loop time of 46.2258 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.841 hours/ns, 21.633 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    | 45.678     | 45.678     | 45.678     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12511    | 0.12511    | 0.12511    |   0.0 |  0.27
Output  | 0.00015717 | 0.00015717 | 0.00015717 |   0.0 |  0.00
Modify  | 0.36108    | 0.36108    | 0.36108    |   0.0 |  0.78
Other   |            | 0.06114    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136213.0 ave      136213 max      136213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136213
Ave neighs/atom = 68.106500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.494129322598, Press = 1.82635285767428
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   -7513.6293   -7513.6293   -7589.6222   -7589.6222    294.10042    294.10042    24035.857    24035.857   -3639.4151   -3639.4151 
   27000   -7519.1887   -7519.1887   -7593.8744   -7593.8744    289.04133    289.04133    23950.115    23950.115    3091.9483    3091.9483 
Loop time of 46.3739 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.863 ns/day, 12.882 hours/ns, 21.564 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    | 45.828     | 45.828     | 45.828     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12558    | 0.12558    | 0.12558    |   0.0 |  0.27
Output  | 0.00015627 | 0.00015627 | 0.00015627 |   0.0 |  0.00
Modify  | 0.35947    | 0.35947    | 0.35947    |   0.0 |  0.78
Other   |            | 0.06045    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5367.00 ave        5367 max        5367 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136118.0 ave      136118 max      136118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136118
Ave neighs/atom = 68.059000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.528799784878, Press = -0.421563816807206
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 
   27000   -7519.1887   -7519.1887   -7593.8744   -7593.8744    289.04133    289.04133    23950.115    23950.115    3091.9483    3091.9483 
   28000   -7518.9944   -7518.9944   -7594.8555   -7594.8555    293.59025    293.59025     23985.87     23985.87   -324.87031   -324.87031 
Loop time of 48.1558 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.794 ns/day, 13.377 hours/ns, 20.766 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    | 47.579     | 47.579     | 47.579     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.27
Output  | 0.00028859 | 0.00028859 | 0.00028859 |   0.0 |  0.00
Modify  | 0.38315    | 0.38315    | 0.38315    |   0.0 |  0.80
Other   |            | 0.06261    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136225.0 ave      136225 max      136225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136225
Ave neighs/atom = 68.112500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.536953458075, Press = 2.08824926299504
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 
   28000   -7518.9944   -7518.9944   -7594.8555   -7594.8555    293.59025    293.59025     23985.87     23985.87   -324.87031   -324.87031 
   29000   -7516.1649   -7516.1649   -7592.6756   -7592.6756    296.10468    296.10468    23983.006    23983.006    553.22174    553.22174 
Loop time of 51.7249 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.670 ns/day, 14.368 hours/ns, 19.333 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    | 51.066     | 51.066     | 51.066     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14455    | 0.14455    | 0.14455    |   0.0 |  0.28
Output  | 0.00015676 | 0.00015676 | 0.00015676 |   0.0 |  0.00
Modify  | 0.44677    | 0.44677    | 0.44677    |   0.0 |  0.86
Other   |            | 0.06758    |            |       |  0.13

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:        136168.0 ave      136168 max      136168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136168
Ave neighs/atom = 68.084000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.50899571722, Press = 0.0401062858372344
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 
   29000   -7516.1649   -7516.1649   -7592.6756   -7592.6756    296.10468    296.10468    23983.006    23983.006    553.22174    553.22174 
   30000   -7518.7395   -7518.7395   -7595.7654   -7595.7654     298.0984     298.0984    23978.632    23978.632   -59.033447   -59.033447 
Loop time of 51.5206 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 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    | 50.876     | 50.876     | 50.876     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1408     | 0.1408     | 0.1408     |   0.0 |  0.27
Output  | 0.00015597 | 0.00015597 | 0.00015597 |   0.0 |  0.00
Modify  | 0.43716    | 0.43716    | 0.43716    |   0.0 |  0.85
Other   |            | 0.06697    |            |       |  0.13

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:        136204.0 ave      136204 max      136204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136204
Ave neighs/atom = 68.102000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.4759466132, Press = 3.39754677444353
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 
   30000   -7518.7395   -7518.7395   -7595.7654   -7595.7654     298.0984     298.0984    23978.632    23978.632   -59.033447   -59.033447 
   31000   -7518.4116   -7518.4116   -7594.6074   -7594.6074    294.88575    294.88575    23984.117    23984.117   -104.06483   -104.06483 
Loop time of 52.2231 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.654 ns/day, 14.506 hours/ns, 19.149 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    | 51.566     | 51.566     | 51.566     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1432     | 0.1432     | 0.1432     |   0.0 |  0.27
Output  | 0.00015406 | 0.00015406 | 0.00015406 |   0.0 |  0.00
Modify  | 0.44674    | 0.44674    | 0.44674    |   0.0 |  0.86
Other   |            | 0.06741    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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 = 293.40544384411, Press = 1.1554894677614
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 
   31000   -7518.4116   -7518.4116   -7594.6074   -7594.6074    294.88575    294.88575    23984.117    23984.117   -104.06483   -104.06483 
   32000   -7519.3001   -7519.3001   -7595.0741   -7595.0741    293.25308    293.25308    23980.025    23980.025   -323.81325   -323.81325 
Loop time of 53.9316 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.602 ns/day, 14.981 hours/ns, 18.542 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    | 53.271     | 53.271     | 53.271     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14593    | 0.14593    | 0.14593    |   0.0 |  0.27
Output  | 0.00015706 | 0.00015706 | 0.00015706 |   0.0 |  0.00
Modify  | 0.44635    | 0.44635    | 0.44635    |   0.0 |  0.83
Other   |            | 0.06789    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136161.0 ave      136161 max      136161 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136161
Ave neighs/atom = 68.080500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.294107350653, Press = 3.85794357147239
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 
   32000   -7519.3001   -7519.3001   -7595.0741   -7595.0741    293.25308    293.25308    23980.025    23980.025   -323.81325   -323.81325 
   33000   -7519.4311   -7519.4311   -7595.8754   -7595.8754     295.8476     295.8476    23989.929    23989.929   -606.92378   -606.92378 
Loop time of 52.0779 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.466 hours/ns, 19.202 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    | 51.42      | 51.42      | 51.42      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14414    | 0.14414    | 0.14414    |   0.0 |  0.28
Output  | 0.00016694 | 0.00016694 | 0.00016694 |   0.0 |  0.00
Modify  | 0.44657    | 0.44657    | 0.44657    |   0.0 |  0.86
Other   |            | 0.06677    |            |       |  0.13

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:        136157.0 ave      136157 max      136157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136157
Ave neighs/atom = 68.078500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.282393180224, Press = -2.02773408705196
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 
   33000   -7519.4311   -7519.4311   -7595.8754   -7595.8754     295.8476     295.8476    23989.929    23989.929   -606.92378   -606.92378 
   34000   -7521.5563   -7521.5563   -7595.8126   -7595.8126     287.3796     287.3796    23948.667    23948.667    2126.9823    2126.9823 
Loop time of 50.1411 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.723 ns/day, 13.928 hours/ns, 19.944 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    | 49.482     | 49.482     | 49.482     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1452     | 0.1452     | 0.1452     |   0.0 |  0.29
Output  | 0.00015641 | 0.00015641 | 0.00015641 |   0.0 |  0.00
Modify  | 0.44645    | 0.44645    | 0.44645    |   0.0 |  0.89
Other   |            | 0.06746    |            |       |  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:        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 = 293.162217128188, Press = 3.47777114758776
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 
   34000   -7521.5563   -7521.5563   -7595.8126   -7595.8126     287.3796     287.3796    23948.667    23948.667    2126.9823    2126.9823 
   35000   -7520.9944   -7520.9944   -7596.3011   -7596.3011    291.44459    291.44459    23996.092    23996.092   -1010.0945   -1010.0945 
Loop time of 45.3018 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.907 ns/day, 12.584 hours/ns, 22.074 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    | 44.713     | 44.713     | 44.713     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13108    | 0.13108    | 0.13108    |   0.0 |  0.29
Output  | 0.00018889 | 0.00018889 | 0.00018889 |   0.0 |  0.00
Modify  | 0.3912     | 0.3912     | 0.3912     |   0.0 |  0.86
Other   |            | 0.06595    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5418.00 ave        5418 max        5418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136205.0 ave      136205 max      136205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136205
Ave neighs/atom = 68.102500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.163147663927, Press = -0.596907366157
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 
   35000   -7520.9944   -7520.9944   -7596.3011   -7596.3011    291.44459    291.44459    23996.092    23996.092   -1010.0945   -1010.0945 
   36000     -7516.03     -7516.03   -7594.2827   -7594.2827    302.84596    302.84596    23979.751    23979.751    459.48898    459.48898 
Loop time of 41.8154 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.615 hours/ns, 23.915 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    | 41.269     | 41.269     | 41.269     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12198    | 0.12198    | 0.12198    |   0.0 |  0.29
Output  | 0.00015381 | 0.00015381 | 0.00015381 |   0.0 |  0.00
Modify  | 0.35895    | 0.35895    | 0.35895    |   0.0 |  0.86
Other   |            | 0.06578    |            |       |  0.16

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:        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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23980.6537233148

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0