# 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 3.16519995033741*${_u_distance}
variable latticeconst_converted equal 3.16519995033741*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519995033741
Lattice spacing in x,y,z = 3.1652000 3.1652000 3.1652000
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 (31.652000 31.652000 31.652000)
  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 (31.652000 31.652000 31.652000)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== 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-XXXXXXc9Xcqd/FeCrW_d.eam.alloy W
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXc9Xcqd/FeCrW_s.eam.fs W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5263471754    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5263471754*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5263471754 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_699257350704_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 9 9 9
  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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17724.257   -17724.257   -17800.005   -17800.005       293.15       293.15    31710.526    31710.526    2551.4656    2551.4656 
    1000   -17645.762   -17645.762   -17726.103   -17726.103    310.93109    310.93109    31797.591    31797.591   -2338.9528   -2338.9528 
Loop time of 34.5947 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.497 ns/day, 9.610 hours/ns, 28.906 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    | 34.032     | 34.032     | 34.032     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10494    | 0.10494    | 0.10494    |   0.0 |  0.30
Output  | 0.00029349 | 0.00029349 | 0.00029349 |   0.0 |  0.00
Modify  | 0.39291    | 0.39291    | 0.39291    |   0.0 |  1.14
Other   |            | 0.06466    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17645.762   -17645.762   -17726.103   -17726.103    310.93109    310.93109    31797.591    31797.591   -2338.9528   -2338.9528 
    2000   -17646.818   -17646.818   -17720.772   -17720.772    286.20812    286.20812    31776.462    31776.462   -544.53794   -544.53794 
Loop time of 36.8149 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.347 ns/day, 10.226 hours/ns, 27.163 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    | 36.217     | 36.217     | 36.217     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10952    | 0.10952    | 0.10952    |   0.0 |  0.30
Output  | 0.00019029 | 0.00019029 | 0.00019029 |   0.0 |  0.00
Modify  | 0.41897    | 0.41897    | 0.41897    |   0.0 |  1.14
Other   |            | 0.06922    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17646.818   -17646.818   -17720.772   -17720.772    286.20812    286.20812    31776.462    31776.462   -544.53794   -544.53794 
    3000   -17647.949   -17647.949   -17722.096   -17722.096    286.95614    286.95614    31745.039    31745.039    2290.8149    2290.8149 
Loop time of 34.8473 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.479 ns/day, 9.680 hours/ns, 28.697 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    | 34.291     | 34.291     | 34.291     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10431    | 0.10431    | 0.10431    |   0.0 |  0.30
Output  | 0.00019851 | 0.00019851 | 0.00019851 |   0.0 |  0.00
Modify  | 0.38775    | 0.38775    | 0.38775    |   0.0 |  1.11
Other   |            | 0.06356    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17647.949   -17647.949   -17722.096   -17722.096    286.95614    286.95614    31745.039    31745.039    2290.8149    2290.8149 
    4000   -17647.251   -17647.251   -17720.472   -17720.472    283.37265    283.37265     31794.19     31794.19   -2314.6671   -2314.6671 
Loop time of 34.2383 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.523 ns/day, 9.511 hours/ns, 29.207 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    | 33.665     | 33.665     | 33.665     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10617    | 0.10617    | 0.10617    |   0.0 |  0.31
Output  | 0.0001903  | 0.0001903  | 0.0001903  |   0.0 |  0.00
Modify  | 0.40087    | 0.40087    | 0.40087    |   0.0 |  1.17
Other   |            | 0.06569    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111993.0 ave      111993 max      111993 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17647.251   -17647.251   -17720.472   -17720.472    283.37265    283.37265     31794.19     31794.19   -2314.6671   -2314.6671 
    5000   -17646.917   -17646.917   -17724.192   -17724.192    299.06154    299.06154    31776.476    31776.476    -235.8097    -235.8097 
Loop time of 36.3157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.379 ns/day, 10.088 hours/ns, 27.536 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.71      | 35.71      | 35.71      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11128    | 0.11128    | 0.11128    |   0.0 |  0.31
Output  | 0.00019046 | 0.00019046 | 0.00019046 |   0.0 |  0.00
Modify  | 0.42852    | 0.42852    | 0.42852    |   0.0 |  1.18
Other   |            | 0.0654     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111992.0 ave      111992 max      111992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111992
Ave neighs/atom = 55.996000
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 = 293.402736789381, Press = 36.8177702797281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17646.917   -17646.917   -17724.192   -17724.192    299.06154    299.06154    31776.476    31776.476    -235.8097    -235.8097 
    6000   -17644.188   -17644.188   -17721.915   -17721.915    300.81319    300.81319    31820.565    31820.565   -4500.0842   -4500.0842 
Loop time of 33.234 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.600 ns/day, 9.232 hours/ns, 30.090 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    | 32.678     | 32.678     | 32.678     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10077    | 0.10077    | 0.10077    |   0.0 |  0.30
Output  | 0.00020146 | 0.00020146 | 0.00020146 |   0.0 |  0.00
Modify  | 0.39128    | 0.39128    | 0.39128    |   0.0 |  1.18
Other   |            | 0.06388    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 293.581934868223, Press = 21.2995584404843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17644.188   -17644.188   -17721.915   -17721.915    300.81319    300.81319    31820.565    31820.565   -4500.0842   -4500.0842 
    7000     -17646.9     -17646.9   -17722.185   -17722.185    291.35952    291.35952    31762.553    31762.553     1460.367     1460.367 
Loop time of 32.9362 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 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    | 32.391     | 32.391     | 32.391     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099221   | 0.099221   | 0.099221   |   0.0 |  0.30
Output  | 0.00015193 | 0.00015193 | 0.00015193 |   0.0 |  0.00
Modify  | 0.38259    | 0.38259    | 0.38259    |   0.0 |  1.16
Other   |            | 0.06282    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111986.0 ave      111986 max      111986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111986
Ave neighs/atom = 55.993000
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 = 293.970544426497, Press = 10.7616943696159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -17646.9     -17646.9   -17722.185   -17722.185    291.35952    291.35952    31762.553    31762.553     1460.367     1460.367 
    8000   -17650.604   -17650.604   -17723.588   -17723.588    282.45673    282.45673    31743.969    31743.969    2646.9835    2646.9835 
Loop time of 32.5953 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.651 ns/day, 9.054 hours/ns, 30.679 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    | 32.057     | 32.057     | 32.057     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097972   | 0.097972   | 0.097972   |   0.0 |  0.30
Output  | 0.00019409 | 0.00019409 | 0.00019409 |   0.0 |  0.00
Modify  | 0.37774    | 0.37774    | 0.37774    |   0.0 |  1.16
Other   |            | 0.06208    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111992.0 ave      111992 max      111992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111992
Ave neighs/atom = 55.996000
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 = 293.555744175527, Press = 13.8020968611311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17650.604   -17650.604   -17723.588   -17723.588    282.45673    282.45673    31743.969    31743.969    2646.9835    2646.9835 
    9000   -17646.815   -17646.815    -17719.27    -17719.27    280.41026    280.41026    31784.515    31784.515    -744.7451    -744.7451 
Loop time of 32.8326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.632 ns/day, 9.120 hours/ns, 30.458 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    | 32.288     | 32.288     | 32.288     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099622   | 0.099622   | 0.099622   |   0.0 |  0.30
Output  | 0.00015732 | 0.00015732 | 0.00015732 |   0.0 |  0.00
Modify  | 0.38193    | 0.38193    | 0.38193    |   0.0 |  1.16
Other   |            | 0.06249    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
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 = 292.868043568544, Press = -4.74324741840569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17646.815   -17646.815    -17719.27    -17719.27    280.41026    280.41026    31784.515    31784.515    -744.7451    -744.7451 
   10000   -17647.974   -17647.974    -17722.23    -17722.23    287.38005    287.38005    31760.858    31760.858    1186.4427    1186.4427 
Loop time of 33.2577 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.598 ns/day, 9.238 hours/ns, 30.068 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    | 32.704     | 32.704     | 32.704     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10121    | 0.10121    | 0.10121    |   0.0 |  0.30
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.38803    | 0.38803    | 0.38803    |   0.0 |  1.17
Other   |            | 0.06449    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
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 = 293.133112039125, Press = -0.246320547793687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17647.974   -17647.974    -17722.23    -17722.23    287.38005    287.38005    31760.858    31760.858    1186.4427    1186.4427 
   11000   -17644.622   -17644.622   -17720.712   -17720.712    294.47711    294.47711    31775.306    31775.306   -96.400557   -96.400557 
Loop time of 32.8994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.626 ns/day, 9.139 hours/ns, 30.396 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    | 32.348     | 32.348     | 32.348     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10052    | 0.10052    | 0.10052    |   0.0 |  0.31
Output  | 0.00022994 | 0.00022994 | 0.00022994 |   0.0 |  0.00
Modify  | 0.38671    | 0.38671    | 0.38671    |   0.0 |  1.18
Other   |            | 0.06421    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.545376495007, Press = -1.27114187996873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17644.622   -17644.622   -17720.712   -17720.712    294.47711    294.47711    31775.306    31775.306   -96.400557   -96.400557 
   12000   -17643.982   -17643.982   -17720.024   -17720.024    294.29225    294.29225     31789.03     31789.03   -1263.9311   -1263.9311 
Loop time of 33.4213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.585 ns/day, 9.284 hours/ns, 29.921 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    | 32.865     | 32.865     | 32.865     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1017     | 0.1017     | 0.1017     |   0.0 |  0.30
Output  | 0.00015743 | 0.00015743 | 0.00015743 |   0.0 |  0.00
Modify  | 0.38959    | 0.38959    | 0.38959    |   0.0 |  1.17
Other   |            | 0.06437    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.529781673629, Press = -3.21564390112709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17643.982   -17643.982   -17720.024   -17720.024    294.29225    294.29225     31789.03     31789.03   -1263.9311   -1263.9311 
   13000   -17647.459   -17647.459   -17722.593   -17722.593    290.77395    290.77395    31763.748    31763.748    640.87226    640.87226 
Loop time of 33.0873 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 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    | 32.538     | 32.538     | 32.538     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.30
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.3849     | 0.3849     | 0.3849     |   0.0 |  1.16
Other   |            | 0.06363    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
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 = 293.776625887043, Press = 1.17463393356417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17647.459   -17647.459   -17722.593   -17722.593    290.77395    290.77395    31763.748    31763.748    640.87226    640.87226 
   14000   -17643.524   -17643.524   -17720.845   -17720.845    299.23885    299.23885    31769.907    31769.907    325.95455    325.95455 
Loop time of 32.6429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.647 ns/day, 9.067 hours/ns, 30.635 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    | 32.11      | 32.11      | 32.11      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097801   | 0.097801   | 0.097801   |   0.0 |  0.30
Output  | 0.00023513 | 0.00023513 | 0.00023513 |   0.0 |  0.00
Modify  | 0.3727     | 0.3727     | 0.3727     |   0.0 |  1.14
Other   |            | 0.0621     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.900559452085, Press = 3.32384841242509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17643.524   -17643.524   -17720.845   -17720.845    299.23885    299.23885    31769.907    31769.907    325.95455    325.95455 
   15000   -17647.281   -17647.281    -17723.09    -17723.09    293.38846    293.38846    31789.343    31789.343   -2172.6458   -2172.6458 
Loop time of 32.9174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.625 ns/day, 9.144 hours/ns, 30.379 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    | 32.376     | 32.376     | 32.376     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099136   | 0.099136   | 0.099136   |   0.0 |  0.30
Output  | 0.00015579 | 0.00015579 | 0.00015579 |   0.0 |  0.00
Modify  | 0.38006    | 0.38006    | 0.38006    |   0.0 |  1.15
Other   |            | 0.06227    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 293.843512567563, Press = -3.68419628355272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17647.281   -17647.281    -17723.09    -17723.09    293.38846    293.38846    31789.343    31789.343   -2172.6458   -2172.6458 
   16000   -17647.422   -17647.422    -17722.12    -17722.12    289.09097    289.09097      31791.8      31791.8   -1689.6474   -1689.6474 
Loop time of 32.8314 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.632 ns/day, 9.120 hours/ns, 30.459 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    | 32.283     | 32.283     | 32.283     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099927   | 0.099927   | 0.099927   |   0.0 |  0.30
Output  | 0.00015254 | 0.00015254 | 0.00015254 |   0.0 |  0.00
Modify  | 0.38505    | 0.38505    | 0.38505    |   0.0 |  1.17
Other   |            | 0.0637     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.855719940502, Press = 2.49445932885024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17647.422   -17647.422    -17722.12    -17722.12    289.09097    289.09097      31791.8      31791.8   -1689.6474   -1689.6474 
   17000   -17650.217   -17650.217   -17723.993   -17723.993    285.52262    285.52262    31758.642    31758.642    904.89599    904.89599 
Loop time of 33.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.598 ns/day, 9.238 hours/ns, 30.068 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    | 32.708     | 32.708     | 32.708     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099861   | 0.099861   | 0.099861   |   0.0 |  0.30
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.38685    | 0.38685    | 0.38685    |   0.0 |  1.16
Other   |            | 0.06323    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
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 = 293.898945563827, Press = 5.62458007064095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17650.217   -17650.217   -17723.993   -17723.993    285.52262    285.52262    31758.642    31758.642    904.89599    904.89599 
   18000   -17646.044   -17646.044   -17721.594   -17721.594    292.38532    292.38532    31752.914    31752.914    1832.2186    1832.2186 
Loop time of 33.4427 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.584 ns/day, 9.290 hours/ns, 29.902 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    | 32.886     | 32.886     | 32.886     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10093    | 0.10093    | 0.10093    |   0.0 |  0.30
Output  | 0.00015749 | 0.00015749 | 0.00015749 |   0.0 |  0.00
Modify  | 0.391      | 0.391      | 0.391      |   0.0 |  1.17
Other   |            | 0.06441    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
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 = 293.678199295689, Press = 0.664665208840581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17646.044   -17646.044   -17721.594   -17721.594    292.38532    292.38532    31752.914    31752.914    1832.2186    1832.2186 
   19000   -17650.567   -17650.567   -17723.645   -17723.645    282.81869    282.81869    31767.465    31767.465    20.796329    20.796329 
Loop time of 32.7812 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.636 ns/day, 9.106 hours/ns, 30.505 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    | 32.238     | 32.238     | 32.238     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098595   | 0.098595   | 0.098595   |   0.0 |  0.30
Output  | 0.000154   | 0.000154   | 0.000154   |   0.0 |  0.00
Modify  | 0.38044    | 0.38044    | 0.38044    |   0.0 |  1.16
Other   |            | 0.06452    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111992.0 ave      111992 max      111992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111992
Ave neighs/atom = 55.996000
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 = 293.511944431032, Press = -2.22710010085125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17650.567   -17650.567   -17723.645   -17723.645    282.81869    282.81869    31767.465    31767.465    20.796329    20.796329 
   20000   -17645.883   -17645.883   -17721.118   -17721.118    291.16636    291.16636    31788.619    31788.619   -1861.4485   -1861.4485 
Loop time of 32.1275 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.689 ns/day, 8.924 hours/ns, 31.126 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    | 31.601     | 31.601     | 31.601     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096675   | 0.096675   | 0.096675   |   0.0 |  0.30
Output  | 0.00015629 | 0.00015629 | 0.00015629 |   0.0 |  0.00
Modify  | 0.36764    | 0.36764    | 0.36764    |   0.0 |  1.14
Other   |            | 0.06228    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
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 = 293.32765865416, Press = 0.852256277582984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17645.883   -17645.883   -17721.118   -17721.118    291.16636    291.16636    31788.619    31788.619   -1861.4485   -1861.4485 
   21000   -17647.551   -17647.551   -17722.864   -17722.864    291.46864    291.46864    31763.512    31763.512    758.56118    758.56118 
Loop time of 33.052 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 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    | 32.501     | 32.501     | 32.501     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  0.30
Output  | 0.00015534 | 0.00015534 | 0.00015534 |   0.0 |  0.00
Modify  | 0.3873     | 0.3873     | 0.3873     |   0.0 |  1.17
Other   |            | 0.06304    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
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 = 293.354756457674, Press = 0.00322939984585291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17647.551   -17647.551   -17722.864   -17722.864    291.46864    291.46864    31763.512    31763.512    758.56118    758.56118 
   22000   -17643.494   -17643.494   -17719.567   -17719.567    294.41096    294.41096     31805.68     31805.68   -3161.4576   -3161.4576 
Loop time of 32.5401 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.731 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    | 32.006     | 32.006     | 32.006     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097061   | 0.097061   | 0.097061   |   0.0 |  0.30
Output  | 0.00019895 | 0.00019895 | 0.00019895 |   0.0 |  0.00
Modify  | 0.37497    | 0.37497    | 0.37497    |   0.0 |  1.15
Other   |            | 0.06228    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111992.0 ave      111992 max      111992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111992
Ave neighs/atom = 55.996000
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 = 293.379289991435, Press = -0.580978730484663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17643.494   -17643.494   -17719.567   -17719.567    294.41096    294.41096     31805.68     31805.68   -3161.4576   -3161.4576 
   23000   -17647.075   -17647.075   -17724.056   -17724.056    297.92329    297.92329    31775.758    31775.758   -218.11773   -218.11773 
Loop time of 32.9734 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.620 ns/day, 9.159 hours/ns, 30.327 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    | 32.419     | 32.419     | 32.419     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10101    | 0.10101    | 0.10101    |   0.0 |  0.31
Output  | 0.00015665 | 0.00015665 | 0.00015665 |   0.0 |  0.00
Modify  | 0.38977    | 0.38977    | 0.38977    |   0.0 |  1.18
Other   |            | 0.06331    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 293.441899527458, Press = 1.87679907059304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17647.075   -17647.075   -17724.056   -17724.056    297.92329    297.92329    31775.758    31775.758   -218.11773   -218.11773 
   24000    -17643.61    -17643.61    -17722.19    -17722.19    304.11202    304.11202    31758.075    31758.075    1338.3422    1338.3422 
Loop time of 33.1452 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.207 hours/ns, 30.170 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    | 32.6       | 32.6       | 32.6       |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10207    | 0.10207    | 0.10207    |   0.0 |  0.31
Output  | 0.00015767 | 0.00015767 | 0.00015767 |   0.0 |  0.00
Modify  | 0.38316    | 0.38316    | 0.38316    |   0.0 |  1.16
Other   |            | 0.05983    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 293.468177870859, Press = -1.57021208366434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17643.61    -17643.61    -17722.19    -17722.19    304.11202    304.11202    31758.075    31758.075    1338.3422    1338.3422 
   25000   -17648.015   -17648.015   -17723.052   -17723.052    290.39935    290.39935    31790.317    31790.317   -2201.3088   -2201.3088 
Loop time of 33.1728 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 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    | 32.619     | 32.619     | 32.619     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.30
Output  | 0.00015777 | 0.00015777 | 0.00015777 |   0.0 |  0.00
Modify  | 0.3891     | 0.3891     | 0.3891     |   0.0 |  1.17
Other   |            | 0.06405    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 293.57096558256, Press = 0.621268996127758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17648.015   -17648.015   -17723.052   -17723.052    290.39935    290.39935    31790.317    31790.317   -2201.3088   -2201.3088 
   26000    -17645.34    -17645.34   -17719.882   -17719.882    288.48528    288.48528     31760.75     31760.75    1313.3107    1313.3107 
Loop time of 32.5626 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 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    | 32.022     | 32.022     | 32.022     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098471   | 0.098471   | 0.098471   |   0.0 |  0.30
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.37822    | 0.37822    | 0.37822    |   0.0 |  1.16
Other   |            | 0.06406    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 293.5983039773, Press = -0.199448073798336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17645.34    -17645.34   -17719.882   -17719.882    288.48528    288.48528     31760.75     31760.75    1313.3107    1313.3107 
   27000    -17651.32    -17651.32   -17724.343   -17724.343    282.60317    282.60317    31765.209    31765.209    468.78857    468.78857 
Loop time of 32.8285 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.632 ns/day, 9.119 hours/ns, 30.461 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    | 32.301     | 32.301     | 32.301     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097285   | 0.097285   | 0.097285   |   0.0 |  0.30
Output  | 0.00015596 | 0.00015596 | 0.00015596 |   0.0 |  0.00
Modify  | 0.3674     | 0.3674     | 0.3674     |   0.0 |  1.12
Other   |            | 0.06217    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.482178286656, Press = -1.91603797167996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17651.32    -17651.32   -17724.343   -17724.343    282.60317    282.60317    31765.209    31765.209    468.78857    468.78857 
   28000   -17645.551   -17645.551   -17721.655   -17721.655    294.53017    294.53017    31793.708    31793.708   -2188.3036   -2188.3036 
Loop time of 32.6733 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.076 hours/ns, 30.606 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    | 32.136     | 32.136     | 32.136     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09877    | 0.09877    | 0.09877    |   0.0 |  0.30
Output  | 0.0001578  | 0.0001578  | 0.0001578  |   0.0 |  0.00
Modify  | 0.37531    | 0.37531    | 0.37531    |   0.0 |  1.15
Other   |            | 0.06284    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
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 = 293.417040393535, Press = -0.430302655733945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17645.551   -17645.551   -17721.655   -17721.655    294.53017    294.53017    31793.708    31793.708   -2188.3036   -2188.3036 
   29000   -17649.977   -17649.977   -17724.159   -17724.159    287.09291    287.09291    31769.127    31769.127    341.15799    341.15799 
Loop time of 32.4618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.662 ns/day, 9.017 hours/ns, 30.805 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    | 31.926     | 31.926     | 31.926     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097462   | 0.097462   | 0.097462   |   0.0 |  0.30
Output  | 0.00019186 | 0.00019186 | 0.00019186 |   0.0 |  0.00
Modify  | 0.37548    | 0.37548    | 0.37548    |   0.0 |  1.16
Other   |            | 0.06256    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 293.330990153601, Press = 1.00827082610779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17649.977   -17649.977   -17724.159   -17724.159    287.09291    287.09291    31769.127    31769.127    341.15799    341.15799 
   30000   -17645.946   -17645.946   -17722.433   -17722.433    296.01291    296.01291     31772.29     31772.29   -195.77255   -195.77255 
Loop time of 32.4692 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.661 ns/day, 9.019 hours/ns, 30.798 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    | 31.934     | 31.934     | 31.934     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097455   | 0.097455   | 0.097455   |   0.0 |  0.30
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.37512    | 0.37512    | 0.37512    |   0.0 |  1.16
Other   |            | 0.06234    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
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 = 293.245182017765, Press = -0.585827872202589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17645.946   -17645.946   -17722.433   -17722.433    296.01291    296.01291     31772.29     31772.29   -195.77255   -195.77255 
   31000   -17650.322   -17650.322    -17724.33    -17724.33    286.41631    286.41631    31774.274    31774.274   -415.96344   -415.96344 
Loop time of 32.6422 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.647 ns/day, 9.067 hours/ns, 30.635 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    | 32.104     | 32.104     | 32.104     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098283   | 0.098283   | 0.098283   |   0.0 |  0.30
Output  | 0.00015672 | 0.00015672 | 0.00015672 |   0.0 |  0.00
Modify  | 0.37763    | 0.37763    | 0.37763    |   0.0 |  1.16
Other   |            | 0.06255    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
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 = 293.217343983644, Press = 1.35963870765524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17650.322   -17650.322    -17724.33    -17724.33    286.41631    286.41631    31774.274    31774.274   -415.96344   -415.96344 
   32000   -17645.493   -17645.493    -17721.67    -17721.67    294.81303    294.81303    31782.452    31782.452   -802.42317   -802.42317 
Loop time of 32.104 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.691 ns/day, 8.918 hours/ns, 31.149 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    | 31.579     | 31.579     | 31.579     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096192   | 0.096192   | 0.096192   |   0.0 |  0.30
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.36718    | 0.36718    | 0.36718    |   0.0 |  1.14
Other   |            | 0.06161    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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
31772.424859783

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0