# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
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 (28.660072 28.660072 28.660072)
  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 (28.660072 28.660072 28.660072)
  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-XXXXXXkchcgL/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXkchcgL/FeCrW_s.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 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_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 = 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   -8131.8919   -8131.8919   -8202.4715   -8202.4715       273.15       273.15    23541.376    23541.376    3202.3191    3202.3191 
    1000   -8061.5707   -8061.5707   -8133.8856   -8133.8856    279.86614    279.86614    23595.552    23595.552   -104.12175   -104.12175 
Loop time of 40.6326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.126 ns/day, 11.287 hours/ns, 24.611 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    | 40.088     | 40.088     | 40.088     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12734    | 0.12734    | 0.12734    |   0.0 |  0.31
Output  | 0.00019926 | 0.00019926 | 0.00019926 |   0.0 |  0.00
Modify  | 0.35181    | 0.35181    | 0.35181    |   0.0 |  0.87
Other   |            | 0.06485    |            |       |  0.16

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   -8061.5707   -8061.5707   -8133.8856   -8133.8856    279.86614    279.86614    23595.552    23595.552   -104.12175   -104.12175 
    2000   -8058.8999   -8058.8999   -8133.4975   -8133.4975    288.70049    288.70049    23599.899    23599.899    33.768157    33.768157 
Loop time of 40.5856 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.129 ns/day, 11.274 hours/ns, 24.639 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    | 40.048     | 40.048     | 40.048     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12569    | 0.12569    | 0.12569    |   0.0 |  0.31
Output  | 0.00019197 | 0.00019197 | 0.00019197 |   0.0 |  0.00
Modify  | 0.34587    | 0.34587    | 0.34587    |   0.0 |  0.85
Other   |            | 0.06543    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136928.0 ave      136928 max      136928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136928
Ave neighs/atom = 68.464000
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   -8058.8999   -8058.8999   -8133.4975   -8133.4975    288.70049    288.70049    23599.899    23599.899    33.768157    33.768157 
    3000    -8063.057    -8063.057   -8125.6477   -8125.6477     242.2327     242.2327    23626.567    23626.567   -2932.0104   -2932.0104 
Loop time of 41.0603 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 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    | 40.52      | 40.52      | 40.52      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.31
Output  | 0.0001934  | 0.0001934  | 0.0001934  |   0.0 |  0.00
Modify  | 0.3505     | 0.3505     | 0.3505     |   0.0 |  0.85
Other   |            | 0.06402    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136783.0 ave      136783 max      136783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136783
Ave neighs/atom = 68.391500
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    -8063.057    -8063.057   -8125.6477   -8125.6477     242.2327     242.2327    23626.567    23626.567   -2932.0104   -2932.0104 
    4000   -8059.0998   -8059.0998    -8128.008    -8128.008    266.68185    266.68185    23631.934    23631.934   -3040.0765   -3040.0765 
Loop time of 41.1362 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.100 ns/day, 11.427 hours/ns, 24.309 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    | 40.595     | 40.595     | 40.595     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12562    | 0.12562    | 0.12562    |   0.0 |  0.31
Output  | 0.00019127 | 0.00019127 | 0.00019127 |   0.0 |  0.00
Modify  | 0.34992    | 0.34992    | 0.34992    |   0.0 |  0.85
Other   |            | 0.06504    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137093.0 ave      137093 max      137093 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137093
Ave neighs/atom = 68.546500
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   -8059.0998   -8059.0998    -8128.008    -8128.008    266.68185    266.68185    23631.934    23631.934   -3040.0765   -3040.0765 
    5000   -8062.2631   -8062.2631   -8132.6942   -8132.6942    272.57575    272.57575    23609.637    23609.637    -982.6055    -982.6055 
Loop time of 42.0359 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.055 ns/day, 11.677 hours/ns, 23.789 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    | 41.473     | 41.473     | 41.473     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12954    | 0.12954    | 0.12954    |   0.0 |  0.31
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.36732    | 0.36732    | 0.36732    |   0.0 |  0.87
Other   |            | 0.06586    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137062.0 ave      137062 max      137062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137062
Ave neighs/atom = 68.531000
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 = 265.945922941542, Press = 136.485635538471
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   -8062.2631   -8062.2631   -8132.6942   -8132.6942    272.57575    272.57575    23609.637    23609.637    -982.6055    -982.6055 
    6000   -8061.0002   -8061.0002   -8128.8976   -8128.8976    262.76981    262.76981    23600.736    23600.736   -62.289215   -62.289215 
Loop time of 41.617 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.560 hours/ns, 24.029 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    | 41.05      | 41.05      | 41.05      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12743    | 0.12743    | 0.12743    |   0.0 |  0.31
Output  | 0.00022588 | 0.00022588 | 0.00022588 |   0.0 |  0.00
Modify  | 0.37509    | 0.37509    | 0.37509    |   0.0 |  0.90
Other   |            | 0.06466    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136922.0 ave      136922 max      136922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136922
Ave neighs/atom = 68.461000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.730267038548, Press = -1.55890307702198
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   -8061.0002   -8061.0002   -8128.8976   -8128.8976    262.76981    262.76981    23600.736    23600.736   -62.289215   -62.289215 
    7000   -8060.9479   -8060.9479   -8132.9875   -8132.9875     278.8005     278.8005    23596.191    23596.191    458.01794    458.01794 
Loop time of 41.8546 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.064 ns/day, 11.626 hours/ns, 23.892 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    | 41.283     | 41.283     | 41.283     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12801    | 0.12801    | 0.12801    |   0.0 |  0.31
Output  | 0.00020824 | 0.00020824 | 0.00020824 |   0.0 |  0.00
Modify  | 0.37873    | 0.37873    | 0.37873    |   0.0 |  0.90
Other   |            | 0.06507    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136956.0 ave      136956 max      136956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136956
Ave neighs/atom = 68.478000
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 = 271.488383969346, Press = 1.11648199556369
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   -8060.9479   -8060.9479   -8132.9875   -8132.9875     278.8005     278.8005    23596.191    23596.191    458.01794    458.01794 
    8000   -8061.9096   -8061.9096   -8133.0565   -8133.0565    275.34581    275.34581    23591.499    23591.499    564.64659    564.64659 
Loop time of 42.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.836 hours/ns, 23.468 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    | 42.029     | 42.029     | 42.029     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  0.31
Output  | 0.00015385 | 0.00015385 | 0.00015385 |   0.0 |  0.00
Modify  | 0.38626    | 0.38626    | 0.38626    |   0.0 |  0.91
Other   |            | 0.06503    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136738.0 ave      136738 max      136738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136738
Ave neighs/atom = 68.369000
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 = 271.970308598895, Press = 3.5983898720515
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   -8061.9096   -8061.9096   -8133.0565   -8133.0565    275.34581    275.34581    23591.499    23591.499    564.64659    564.64659 
    9000   -8059.8728   -8059.8728   -8132.8831   -8132.8831    282.55756    282.55756    23602.543    23602.543   -125.18784   -125.18784 
Loop time of 42.1483 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.708 hours/ns, 23.726 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    | 41.568     | 41.568     | 41.568     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13004    | 0.13004    | 0.13004    |   0.0 |  0.31
Output  | 0.00015265 | 0.00015265 | 0.00015265 |   0.0 |  0.00
Modify  | 0.38456    | 0.38456    | 0.38456    |   0.0 |  0.91
Other   |            | 0.06601    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136897.0 ave      136897 max      136897 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136897
Ave neighs/atom = 68.448500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.590546518237, Press = -1.59354381098183
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   -8059.8728   -8059.8728   -8132.8831   -8132.8831    282.55756    282.55756    23602.543    23602.543   -125.18784   -125.18784 
   10000   -8066.3935   -8066.3935   -8132.4697   -8132.4697    255.72182    255.72182    23585.283    23585.283    1074.6537    1074.6537 
Loop time of 43.0521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.959 hours/ns, 23.228 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    | 42.455     | 42.455     | 42.455     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.31
Output  | 0.00015268 | 0.00015268 | 0.00015268 |   0.0 |  0.00
Modify  | 0.39853    | 0.39853    | 0.39853    |   0.0 |  0.93
Other   |            | 0.06652    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136819.0 ave      136819 max      136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.409500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.727483652627, Press = 3.0283537264178
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   -8066.3935   -8066.3935   -8132.4697   -8132.4697    255.72182    255.72182    23585.283    23585.283    1074.6537    1074.6537 
   11000   -8059.8212   -8059.8212   -8132.2789   -8132.2789    280.41878    280.41878    23593.883    23593.883    548.37208    548.37208 
Loop time of 42.482 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.897     | 41.897     | 41.897     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1298     | 0.1298     | 0.1298     |   0.0 |  0.31
Output  | 0.0001859  | 0.0001859  | 0.0001859  |   0.0 |  0.00
Modify  | 0.38896    | 0.38896    | 0.38896    |   0.0 |  0.92
Other   |            | 0.06582    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136958.0 ave      136958 max      136958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136958
Ave neighs/atom = 68.479000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.602020979059, Press = 6.99699972885738
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   -8059.8212   -8059.8212   -8132.2789   -8132.2789    280.41878    280.41878    23593.883    23593.883    548.37208    548.37208 
   12000   -8060.7093   -8060.7093   -8130.0201   -8130.0201    268.23987    268.23987    23596.505    23596.505    150.97538    150.97538 
Loop time of 43.1074 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.004 ns/day, 11.974 hours/ns, 23.198 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    | 42.506     | 42.506     | 42.506     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1335     | 0.1335     | 0.1335     |   0.0 |  0.31
Output  | 0.00019084 | 0.00019084 | 0.00019084 |   0.0 |  0.00
Modify  | 0.40101    | 0.40101    | 0.40101    |   0.0 |  0.93
Other   |            | 0.06622    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136926.0 ave      136926 max      136926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136926
Ave neighs/atom = 68.463000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.619648111645, Press = 9.29157686105453
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   -8060.7093   -8060.7093   -8130.0201   -8130.0201    268.23987    268.23987    23596.505    23596.505    150.97538    150.97538 
   13000    -8060.963    -8060.963   -8132.0698   -8132.0698    275.19056    275.19056    23624.134    23624.134   -2175.9566   -2175.9566 
Loop time of 41.8819 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.063 ns/day, 11.634 hours/ns, 23.877 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    | 41.309     | 41.309     | 41.309     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12775    | 0.12775    | 0.12775    |   0.0 |  0.31
Output  | 0.00015843 | 0.00015843 | 0.00015843 |   0.0 |  0.00
Modify  | 0.37946    | 0.37946    | 0.37946    |   0.0 |  0.91
Other   |            | 0.0652     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137011.0 ave      137011 max      137011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137011
Ave neighs/atom = 68.505500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.767954044339, Press = 6.02282808829036
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    -8060.963    -8060.963   -8132.0698   -8132.0698    275.19056    275.19056    23624.134    23624.134   -2175.9566   -2175.9566 
   14000   -8058.3143   -8058.3143   -8129.2451   -8129.2451     274.5095     274.5095    23632.238    23632.238   -2924.8339   -2924.8339 
Loop time of 42.0682 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.686 hours/ns, 23.771 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    | 41.489     | 41.489     | 41.489     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12943    | 0.12943    | 0.12943    |   0.0 |  0.31
Output  | 0.00019548 | 0.00019548 | 0.00019548 |   0.0 |  0.00
Modify  | 0.38444    | 0.38444    | 0.38444    |   0.0 |  0.91
Other   |            | 0.06512    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136877.0 ave      136877 max      136877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136877
Ave neighs/atom = 68.438500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.815899192424, Press = 0.337352531905594
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   -8058.3143   -8058.3143   -8129.2451   -8129.2451     274.5095     274.5095    23632.238    23632.238   -2924.8339   -2924.8339 
   15000   -8061.8312   -8061.8312   -8130.5944   -8130.5944    266.12059    266.12059    23616.426    23616.426   -1451.5202   -1451.5202 
Loop time of 42.5384 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.031 ns/day, 11.816 hours/ns, 23.508 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    | 41.947     | 41.947     | 41.947     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13207    | 0.13207    | 0.13207    |   0.0 |  0.31
Output  | 0.00019728 | 0.00019728 | 0.00019728 |   0.0 |  0.00
Modify  | 0.39293    | 0.39293    | 0.39293    |   0.0 |  0.92
Other   |            | 0.06635    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136788.0 ave      136788 max      136788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136788
Ave neighs/atom = 68.394000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049860867033, Press = -3.52742877265755
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   -8061.8312   -8061.8312   -8130.5944   -8130.5944    266.12059    266.12059    23616.426    23616.426   -1451.5202   -1451.5202 
   16000   -8060.2984   -8060.2984   -8130.1768   -8130.1768    270.43665    270.43665    23598.259    23598.259    228.86125    228.86125 
Loop time of 42.8368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 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    | 42.245     | 42.245     | 42.245     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.31
Output  | 0.00015187 | 0.00015187 | 0.00015187 |   0.0 |  0.00
Modify  | 0.3933     | 0.3933     | 0.3933     |   0.0 |  0.92
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:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136909.0 ave      136909 max      136909 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136909
Ave neighs/atom = 68.454500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.263707830501, Press = -1.70359096643152
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   -8060.2984   -8060.2984   -8130.1768   -8130.1768    270.43665    270.43665    23598.259    23598.259    228.86125    228.86125 
   17000   -8061.8026   -8061.8026   -8129.8038   -8129.8038    263.17152    263.17152    23588.633    23588.633    816.07058    816.07058 
Loop time of 42.3971 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.777 hours/ns, 23.587 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    | 41.813     | 41.813     | 41.813     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13034    | 0.13034    | 0.13034    |   0.0 |  0.31
Output  | 0.00015454 | 0.00015454 | 0.00015454 |   0.0 |  0.00
Modify  | 0.38737    | 0.38737    | 0.38737    |   0.0 |  0.91
Other   |            | 0.06603    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136842.0 ave      136842 max      136842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136842
Ave neighs/atom = 68.421000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.387239212839, Press = -0.0954567491995755
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   -8061.8026   -8061.8026   -8129.8038   -8129.8038    263.17152    263.17152    23588.633    23588.633    816.07058    816.07058 
   18000   -8062.6089   -8062.6089   -8131.5898   -8131.5898     266.9633     266.9633    23593.405    23593.405    478.12183    478.12183 
Loop time of 44.2946 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.951 ns/day, 12.304 hours/ns, 22.576 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    | 43.677     | 43.677     | 43.677     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13672    | 0.13672    | 0.13672    |   0.0 |  0.31
Output  | 0.00015674 | 0.00015674 | 0.00015674 |   0.0 |  0.00
Modify  | 0.41398    | 0.41398    | 0.41398    |   0.0 |  0.93
Other   |            | 0.06707    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137031.0 ave      137031 max      137031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137031
Ave neighs/atom = 68.515500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.490452754373, Press = 1.24224423365925
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   -8062.6089   -8062.6089   -8131.5898   -8131.5898     266.9633     266.9633    23593.405    23593.405    478.12183    478.12183 
   19000   -8059.5628   -8059.5628   -8132.6822   -8132.6822    282.97953    282.97953    23590.112    23590.112    966.72918    966.72918 
Loop time of 41.8931 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 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    | 41.319     | 41.319     | 41.319     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.31
Output  | 0.0001559  | 0.0001559  | 0.0001559  |   0.0 |  0.00
Modify  | 0.37993    | 0.37993    | 0.37993    |   0.0 |  0.91
Other   |            | 0.06565    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136905.0 ave      136905 max      136905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136905
Ave neighs/atom = 68.452500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.429136693995, Press = 2.6240905727926
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   -8059.5628   -8059.5628   -8132.6822   -8132.6822    282.97953    282.97953    23590.112    23590.112    966.72918    966.72918 
   20000   -8060.5994   -8060.5994   -8130.5145   -8130.5145    270.57848    270.57848     23602.89     23602.89   -237.12578   -237.12578 
Loop time of 43.2431 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.998 ns/day, 12.012 hours/ns, 23.125 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    | 42.641     | 42.641     | 42.641     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13323    | 0.13323    | 0.13323    |   0.0 |  0.31
Output  | 0.00019126 | 0.00019126 | 0.00019126 |   0.0 |  0.00
Modify  | 0.40145    | 0.40145    | 0.40145    |   0.0 |  0.93
Other   |            | 0.06696    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136947.0 ave      136947 max      136947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136947
Ave neighs/atom = 68.473500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.316434959917, Press = 5.18174155950383
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   -8060.5994   -8060.5994   -8130.5145   -8130.5145    270.57848    270.57848     23602.89     23602.89   -237.12578   -237.12578 
   21000   -8061.4852   -8061.4852   -8132.3352   -8132.3352    274.19683    274.19683    23624.981    23624.981   -2250.8188   -2250.8188 
Loop time of 41.7877 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.068 ns/day, 11.608 hours/ns, 23.930 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    | 41.217     | 41.217     | 41.217     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12767    | 0.12767    | 0.12767    |   0.0 |  0.31
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.37821    | 0.37821    | 0.37821    |   0.0 |  0.91
Other   |            | 0.065      |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136910.0 ave      136910 max      136910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136910
Ave neighs/atom = 68.455000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.30902341561, Press = 2.69481575124692
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   -8061.4852   -8061.4852   -8132.3352   -8132.3352    274.19683    274.19683    23624.981    23624.981   -2250.8188   -2250.8188 
   22000   -8059.5541   -8059.5541   -8128.4091   -8128.4091    266.47599    266.47599    23624.983    23624.983   -2463.6779   -2463.6779 
Loop time of 42.1751 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.715 hours/ns, 23.711 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    | 41.598     | 41.598     | 41.598     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12935    | 0.12935    | 0.12935    |   0.0 |  0.31
Output  | 0.0001525  | 0.0001525  | 0.0001525  |   0.0 |  0.00
Modify  | 0.38316    | 0.38316    | 0.38316    |   0.0 |  0.91
Other   |            | 0.06492    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136817.0 ave      136817 max      136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.408500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.290349038826, Press = -0.486562675897319
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   -8059.5541   -8059.5541   -8128.4091   -8128.4091    266.47599    266.47599    23624.983    23624.983   -2463.6779   -2463.6779 
   23000   -8060.3224   -8060.3224   -8130.1933   -8130.1933    270.40789    270.40789    23613.711    23613.711   -1288.7278   -1288.7278 
Loop time of 42.4439 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.036 ns/day, 11.790 hours/ns, 23.561 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    | 41.859     | 41.859     | 41.859     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.31
Output  | 0.00024074 | 0.00024074 | 0.00024074 |   0.0 |  0.00
Modify  | 0.38898    | 0.38898    | 0.38898    |   0.0 |  0.92
Other   |            | 0.06534    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136949.0 ave      136949 max      136949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136949
Ave neighs/atom = 68.474500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.260748689132, Press = -0.700697767240443
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   -8060.3224   -8060.3224   -8130.1933   -8130.1933    270.40789    270.40789    23613.711    23613.711   -1288.7278   -1288.7278 
   24000   -8060.6167   -8060.6167   -8133.8308   -8133.8308    283.34612    283.34612    23599.018    23599.018   -7.2117246   -7.2117246 
Loop time of 42.2985 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.043 ns/day, 11.750 hours/ns, 23.642 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    | 41.715     | 41.715     | 41.715     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13053    | 0.13053    | 0.13053    |   0.0 |  0.31
Output  | 0.00015112 | 0.00015112 | 0.00015112 |   0.0 |  0.00
Modify  | 0.3872     | 0.3872     | 0.3872     |   0.0 |  0.92
Other   |            | 0.06605    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136875.0 ave      136875 max      136875 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136875
Ave neighs/atom = 68.437500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.405142191924, Press = -0.1878345901783
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   -8060.6167   -8060.6167   -8133.8308   -8133.8308    283.34612    283.34612    23599.018    23599.018   -7.2117246   -7.2117246 
   25000   -8059.4453   -8059.4453   -8128.2255   -8128.2255    266.18654    266.18654    23603.782    23603.782   -350.46984   -350.46984 
Loop time of 43.126 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.003 ns/day, 11.979 hours/ns, 23.188 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    | 42.528     | 42.528     | 42.528     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13353    | 0.13353    | 0.13353    |   0.0 |  0.31
Output  | 0.00015241 | 0.00015241 | 0.00015241 |   0.0 |  0.00
Modify  | 0.39763    | 0.39763    | 0.39763    |   0.0 |  0.92
Other   |            | 0.06621    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136831.0 ave      136831 max      136831 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136831
Ave neighs/atom = 68.415500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.459409416545, Press = 0.217624344202322
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   -8059.4453   -8059.4453   -8128.2255   -8128.2255    266.18654    266.18654    23603.782    23603.782   -350.46984   -350.46984 
   26000   -8062.0352   -8062.0352   -8132.3102   -8132.3102    271.97157    271.97157    23596.687    23596.687    277.31382    277.31382 
Loop time of 43.1618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.989 hours/ns, 23.169 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    | 42.563     | 42.563     | 42.563     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.31
Output  | 0.00015916 | 0.00015916 | 0.00015916 |   0.0 |  0.00
Modify  | 0.39996    | 0.39996    | 0.39996    |   0.0 |  0.93
Other   |            | 0.06614    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136896.0 ave      136896 max      136896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136896
Ave neighs/atom = 68.448000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.49349936842, Press = 0.35145578806144
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   -8062.0352   -8062.0352   -8132.3102   -8132.3102    271.97157    271.97157    23596.687    23596.687    277.31382    277.31382 
   27000   -8058.2632   -8058.2632   -8125.9338   -8125.9338    261.89225    261.89225    23606.236    23606.236   -663.22331   -663.22331 
Loop time of 43.2262 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.007 hours/ns, 23.134 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    | 42.628     | 42.628     | 42.628     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13327    | 0.13327    | 0.13327    |   0.0 |  0.31
Output  | 0.0001555  | 0.0001555  | 0.0001555  |   0.0 |  0.00
Modify  | 0.39875    | 0.39875    | 0.39875    |   0.0 |  0.92
Other   |            | 0.0658     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136836.0 ave      136836 max      136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.506976690893, Press = 0.0810344522432146
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   -8058.2632   -8058.2632   -8125.9338   -8125.9338    261.89225    261.89225    23606.236    23606.236   -663.22331   -663.22331 
   28000   -8062.5615   -8062.5615   -8130.4963   -8130.4963     262.9147     262.9147    23593.524    23593.524    549.25638    549.25638 
Loop time of 42.8376 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 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    | 42.249     | 42.249     | 42.249     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13142    | 0.13142    | 0.13142    |   0.0 |  0.31
Output  | 0.00015406 | 0.00015406 | 0.00015406 |   0.0 |  0.00
Modify  | 0.39107    | 0.39107    | 0.39107    |   0.0 |  0.91
Other   |            | 0.06604    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136960.0 ave      136960 max      136960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136960
Ave neighs/atom = 68.480000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.505115129128, Press = -0.179946225310753
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   -8062.5615   -8062.5615   -8130.4963   -8130.4963     262.9147     262.9147    23593.524    23593.524    549.25638    549.25638 
   29000   -8055.5802   -8055.5802   -8125.7513   -8125.7513    271.56929    271.56929    23598.869    23598.869    252.06858    252.06858 
Loop time of 41.5521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.542 hours/ns, 24.066 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.982     | 40.982     | 40.982     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12766    | 0.12766    | 0.12766    |   0.0 |  0.31
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.37677    | 0.37677    | 0.37677    |   0.0 |  0.91
Other   |            | 0.06537    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136922.0 ave      136922 max      136922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136922
Ave neighs/atom = 68.461000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.547940151508, Press = -0.000196042125557577
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   -8055.5802   -8055.5802   -8125.7513   -8125.7513    271.56929    271.56929    23598.869    23598.869    252.06858    252.06858 
   30000   -8062.5936   -8062.5936   -8129.7345   -8129.7345    259.84241    259.84241    23596.352    23596.352    266.65874    266.65874 
Loop time of 41.8424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.623 hours/ns, 23.899 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    | 41.269     | 41.269     | 41.269     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12824    | 0.12824    | 0.12824    |   0.0 |  0.31
Output  | 0.00019929 | 0.00019929 | 0.00019929 |   0.0 |  0.00
Modify  | 0.38058    | 0.38058    | 0.38058    |   0.0 |  0.91
Other   |            | 0.06433    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137032.0 ave      137032 max      137032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137032
Ave neighs/atom = 68.516000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.586139091511, Press = 0.58561127375733
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   -8062.5936   -8062.5936   -8129.7345   -8129.7345    259.84241    259.84241    23596.352    23596.352    266.65874    266.65874 
   31000   -8062.2223   -8062.2223   -8126.6131   -8126.6131    249.19888    249.19888    23605.124    23605.124   -589.66207   -589.66207 
Loop time of 42.0248 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 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    | 41.445     | 41.445     | 41.445     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12972    | 0.12972    | 0.12972    |   0.0 |  0.31
Output  | 0.00015331 | 0.00015331 | 0.00015331 |   0.0 |  0.00
Modify  | 0.38395    | 0.38395    | 0.38395    |   0.0 |  0.91
Other   |            | 0.06623    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136973.0 ave      136973 max      136973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136973
Ave neighs/atom = 68.486500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.554884100202, Press = 0.480874231631089
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   -8062.2223   -8062.2223   -8126.6131   -8126.6131    249.19888    249.19888    23605.124    23605.124   -589.66207   -589.66207 
   32000   -8060.0361   -8060.0361   -8130.0598   -8130.0598    270.99889    270.99889      23621.2      23621.2   -1986.2114   -1986.2114 
Loop time of 42.6089 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.836 hours/ns, 23.469 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    | 42.022     | 42.022     | 42.022     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13054    | 0.13054    | 0.13054    |   0.0 |  0.31
Output  | 0.00015561 | 0.00015561 | 0.00015561 |   0.0 |  0.00
Modify  | 0.39103    | 0.39103    | 0.39103    |   0.0 |  0.92
Other   |            | 0.06555    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137031.0 ave      137031 max      137031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137031
Ave neighs/atom = 68.515500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.446835733549, Press = 0.182872124722723
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   -8060.0361   -8060.0361   -8130.0598   -8130.0598    270.99889    270.99889      23621.2      23621.2   -1986.2114   -1986.2114 
   33000   -8062.3977   -8062.3977   -8131.7216   -8131.7216    268.29054    268.29054    23625.519    23625.519   -2406.0594   -2406.0594 
Loop time of 42.5097 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.032 ns/day, 11.808 hours/ns, 23.524 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    | 41.924     | 41.924     | 41.924     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13083    | 0.13083    | 0.13083    |   0.0 |  0.31
Output  | 0.00015502 | 0.00015502 | 0.00015502 |   0.0 |  0.00
Modify  | 0.38942    | 0.38942    | 0.38942    |   0.0 |  0.92
Other   |            | 0.06517    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136833.0 ave      136833 max      136833 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136833
Ave neighs/atom = 68.416500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.390693521335, Press = -1.85577472689234
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   -8062.3977   -8062.3977   -8131.7216   -8131.7216    268.29054    268.29054    23625.519    23625.519   -2406.0594   -2406.0594 
   34000   -8060.3435   -8060.3435   -8131.5147   -8131.5147    275.43996    275.43996    23607.297    23607.297   -680.00241   -680.00241 
Loop time of 42.1757 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.715 hours/ns, 23.710 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    | 41.593     | 41.593     | 41.593     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12967    | 0.12967    | 0.12967    |   0.0 |  0.31
Output  | 0.00015479 | 0.00015479 | 0.00015479 |   0.0 |  0.00
Modify  | 0.38695    | 0.38695    | 0.38695    |   0.0 |  0.92
Other   |            | 0.06594    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136823.0 ave      136823 max      136823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136823
Ave neighs/atom = 68.411500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.330307446491, Press = -2.56731514207953
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   -8060.3435   -8060.3435   -8131.5147   -8131.5147    275.43996    275.43996    23607.297    23607.297   -680.00241   -680.00241 
   35000   -8061.8624   -8061.8624    -8131.468    -8131.468     269.3811     269.3811    23580.575    23580.575    1633.9312    1633.9312 
Loop time of 42.5454 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.031 ns/day, 11.818 hours/ns, 23.504 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    | 41.957     | 41.957     | 41.957     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1314     | 0.1314     | 0.1314     |   0.0 |  0.31
Output  | 0.00018547 | 0.00018547 | 0.00018547 |   0.0 |  0.00
Modify  | 0.39047    | 0.39047    | 0.39047    |   0.0 |  0.92
Other   |            | 0.06601    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136828.0 ave      136828 max      136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.327735191789, Press = -1.78849462989571
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   -8061.8624   -8061.8624    -8131.468    -8131.468     269.3811     269.3811    23580.575    23580.575    1633.9312    1633.9312 
   36000   -8059.3236   -8059.3236   -8128.5069   -8128.5069     267.7465     267.7465    23589.351    23589.351    1027.8253    1027.8253 
Loop time of 42.0202 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.672 hours/ns, 23.798 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    | 41.444     | 41.444     | 41.444     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12922    | 0.12922    | 0.12922    |   0.0 |  0.31
Output  | 0.00019424 | 0.00019424 | 0.00019424 |   0.0 |  0.00
Modify  | 0.38162    | 0.38162    | 0.38162    |   0.0 |  0.91
Other   |            | 0.06533    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136957.0 ave      136957 max      136957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136957
Ave neighs/atom = 68.478500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23599.25460223

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0