# 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 2.855312466621399*${_u_distance}
variable latticeconst_converted equal 2.855312466621399*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8553124666214
Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125
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 (28.553125 28.553125 28.553125)
  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 (28.553125 28.553125 28.553125)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXX1qyHGj/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXX1qyHGj/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.8179810057    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8179810057*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8179810057 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_731771351835_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7950.2173   -7950.2173   -8025.9646   -8025.9646       293.15       293.15    23278.818    23278.818    3475.5439    3475.5439 
    1000   -7870.8547   -7870.8547   -7940.0524   -7940.0524    267.80228    267.80228    23388.332    23388.332    408.72516    408.72516 
Loop time of 46.5817 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.959     | 45.959     | 45.959     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14007    | 0.14007    | 0.14007    |   0.0 |  0.30
Output  | 0.00021425 | 0.00021425 | 0.00021425 |   0.0 |  0.00
Modify  | 0.40969    | 0.40969    | 0.40969    |   0.0 |  0.88
Other   |            | 0.07314    |            |       |  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   -7870.8547   -7870.8547   -7940.0524   -7940.0524    267.80228    267.80228    23388.332    23388.332    408.72516    408.72516 
    2000   -7870.3562   -7870.3562    -7946.997    -7946.997    296.60798    296.60798    23395.325    23395.325   -756.70725   -756.70725 
Loop time of 48.0281 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.799 ns/day, 13.341 hours/ns, 20.821 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.417     | 47.417     | 47.417     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13794    | 0.13794    | 0.13794    |   0.0 |  0.29
Output  | 0.00018722 | 0.00018722 | 0.00018722 |   0.0 |  0.00
Modify  | 0.40107    | 0.40107    | 0.40107    |   0.0 |  0.84
Other   |            | 0.07157    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139062.0 ave      139062 max      139062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139062
Ave neighs/atom = 69.531000
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 = 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   -7870.3562   -7870.3562    -7946.997    -7946.997    296.60798    296.60798    23395.325    23395.325   -756.70725   -756.70725 
    3000   -7871.5247   -7871.5247   -7943.7115   -7943.7115    279.37028    279.37028    23356.446    23356.446    2194.6239    2194.6239 
Loop time of 45.3811 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.792     | 44.792     | 44.792     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.29
Output  | 0.00022837 | 0.00022837 | 0.00022837 |   0.0 |  0.00
Modify  | 0.38496    | 0.38496    | 0.38496    |   0.0 |  0.85
Other   |            | 0.07078    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138525.0 ave      138525 max      138525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138525
Ave neighs/atom = 69.262500
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   -7871.5247   -7871.5247   -7943.7115   -7943.7115    279.37028    279.37028    23356.446    23356.446    2194.6239    2194.6239 
    4000   -7869.7087   -7869.7087   -7946.1258   -7946.1258    295.74206    295.74206    23356.098    23356.098    2598.4517    2598.4517 
Loop time of 47.003 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.056 hours/ns, 21.275 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.391     | 46.391     | 46.391     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13833    | 0.13833    | 0.13833    |   0.0 |  0.29
Output  | 0.00019002 | 0.00019002 | 0.00019002 |   0.0 |  0.00
Modify  | 0.40124    | 0.40124    | 0.40124    |   0.0 |  0.85
Other   |            | 0.07185    |            |       |  0.15

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:        138867.0 ave      138867 max      138867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138867
Ave neighs/atom = 69.433500
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   -7869.7087   -7869.7087   -7946.1258   -7946.1258    295.74206    295.74206    23356.098    23356.098    2598.4517    2598.4517 
    5000   -7871.9534   -7871.9534   -7948.0691   -7948.0691    294.57595    294.57595    23382.528    23382.528    900.67012    900.67012 
Loop time of 50.1712 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.722 ns/day, 13.936 hours/ns, 19.932 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.549     | 49.549     | 49.549     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14017    | 0.14017    | 0.14017    |   0.0 |  0.28
Output  | 0.00018895 | 0.00018895 | 0.00018895 |   0.0 |  0.00
Modify  | 0.41125    | 0.41125    | 0.41125    |   0.0 |  0.82
Other   |            | 0.07023    |            |       |  0.14

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:        138753.0 ave      138753 max      138753 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138753
Ave neighs/atom = 69.376500
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 = 294.158738243748, Press = -127.082205430079
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   -7871.9534   -7871.9534   -7948.0691   -7948.0691    294.57595    294.57595    23382.528    23382.528    900.67012    900.67012 
    6000   -7869.3444   -7869.3444   -7942.7866   -7942.7866     284.2291     284.2291    23375.758    23375.758    1073.3058    1073.3058 
Loop time of 49.0669 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.761 ns/day, 13.630 hours/ns, 20.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.456     | 48.456     | 48.456     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1357     | 0.1357     | 0.1357     |   0.0 |  0.28
Output  | 0.00015259 | 0.00015259 | 0.00015259 |   0.0 |  0.00
Modify  | 0.40914    | 0.40914    | 0.40914    |   0.0 |  0.83
Other   |            | 0.06614    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138361.0 ave      138361 max      138361 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138361
Ave neighs/atom = 69.180500
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 = 292.628591861561, Press = -34.9610860975469
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   -7869.3444   -7869.3444   -7942.7866   -7942.7866     284.2291     284.2291    23375.758    23375.758    1073.3058    1073.3058 
    7000   -7871.6137   -7871.6137   -7947.8145   -7947.8145    294.90499    294.90499    23374.935    23374.935    1588.6237    1588.6237 
Loop time of 47.351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.825 ns/day, 13.153 hours/ns, 21.119 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.784     | 46.784     | 46.784     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12834    | 0.12834    | 0.12834    |   0.0 |  0.27
Output  | 0.00014873 | 0.00014873 | 0.00014873 |   0.0 |  0.00
Modify  | 0.37498    | 0.37498    | 0.37498    |   0.0 |  0.79
Other   |            | 0.06323    |            |       |  0.13

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:        138930.0 ave      138930 max      138930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138930
Ave neighs/atom = 69.465000
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 = 292.920319999986, Press = -34.9854769895976
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   -7871.6137   -7871.6137   -7947.8145   -7947.8145    294.90499    294.90499    23374.935    23374.935    1588.6237    1588.6237 
    8000   -7870.3743   -7870.3743   -7945.3988   -7945.3988    290.35259    290.35259    23382.034    23382.034    530.84841    530.84841 
Loop time of 45.5365 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.897 ns/day, 12.649 hours/ns, 21.960 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.929     | 44.929     | 44.929     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13294    | 0.13294    | 0.13294    |   0.0 |  0.29
Output  | 0.00016136 | 0.00016136 | 0.00016136 |   0.0 |  0.00
Modify  | 0.40356    | 0.40356    | 0.40356    |   0.0 |  0.89
Other   |            | 0.07039    |            |       |  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:        138453.0 ave      138453 max      138453 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138453
Ave neighs/atom = 69.226500
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 = 292.996002216843, Press = -40.1533550659046
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   -7870.3743   -7870.3743   -7945.3988   -7945.3988    290.35259    290.35259    23382.034    23382.034    530.84841    530.84841 
    9000   -7873.9293   -7873.9293   -7948.7382   -7948.7382     289.5181     289.5181    23392.952    23392.952    336.93157    336.93157 
Loop time of 46.0468 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.791 hours/ns, 21.717 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.421     | 45.421     | 45.421     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13752    | 0.13752    | 0.13752    |   0.0 |  0.30
Output  | 0.00015418 | 0.00015418 | 0.00015418 |   0.0 |  0.00
Modify  | 0.41538    | 0.41538    | 0.41538    |   0.0 |  0.90
Other   |            | 0.07286    |            |       |  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:        138657.0 ave      138657 max      138657 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138657
Ave neighs/atom = 69.328500
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 = 292.981448339053, Press = -19.0819869839223
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   -7873.9293   -7873.9293   -7948.7382   -7948.7382     289.5181     289.5181    23392.952    23392.952    336.93157    336.93157 
   10000   -7869.8049   -7869.8049   -7945.5307   -7945.5307    293.06671    293.06671    23408.527    23408.527   -839.86574   -839.86574 
Loop time of 46.2382 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.844 hours/ns, 21.627 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.608     | 45.608     | 45.608     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13732    | 0.13732    | 0.13732    |   0.0 |  0.30
Output  | 0.00015186 | 0.00015186 | 0.00015186 |   0.0 |  0.00
Modify  | 0.41971    | 0.41971    | 0.41971    |   0.0 |  0.91
Other   |            | 0.07316    |            |       |  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:        138380.0 ave      138380 max      138380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138380
Ave neighs/atom = 69.190000
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 = 292.926407754045, Press = -9.23075619788494
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   -7869.8049   -7869.8049   -7945.5307   -7945.5307    293.06671    293.06671    23408.527    23408.527   -839.86574   -839.86574 
   11000   -7871.7704   -7871.7704   -7945.9503   -7945.9503    287.08364    287.08364    23423.125    23423.125   -2120.4553   -2120.4553 
Loop time of 49.5097 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.745 ns/day, 13.753 hours/ns, 20.198 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.856     | 48.856     | 48.856     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.29
Output  | 0.00015314 | 0.00015314 | 0.00015314 |   0.0 |  0.00
Modify  | 0.43996    | 0.43996    | 0.43996    |   0.0 |  0.89
Other   |            | 0.07143    |            |       |  0.14

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:        138453.0 ave      138453 max      138453 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138453
Ave neighs/atom = 69.226500
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 = 292.987883643794, Press = -6.61394777642797
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   -7871.7704   -7871.7704   -7945.9503   -7945.9503    287.08364    287.08364    23423.125    23423.125   -2120.4553   -2120.4553 
   12000   -7869.8585   -7869.8585   -7945.9132   -7945.9132    294.33959    294.33959    23425.391    23425.391   -2508.4473   -2508.4473 
Loop time of 54.8021 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 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    | 54.09      | 54.09      | 54.09      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15228    | 0.15228    | 0.15228    |   0.0 |  0.28
Output  | 0.00018939 | 0.00018939 | 0.00018939 |   0.0 |  0.00
Modify  | 0.48789    | 0.48789    | 0.48789    |   0.0 |  0.89
Other   |            | 0.07172    |            |       |  0.13

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:        138374.0 ave      138374 max      138374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138374
Ave neighs/atom = 69.187000
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 = 293.014010342497, Press = 3.47340320077331
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   -7869.8585   -7869.8585   -7945.9132   -7945.9132    294.33959    294.33959    23425.391    23425.391   -2508.4473   -2508.4473 
   13000   -7868.4705   -7868.4705   -7945.4598   -7945.4598    297.95648    297.95648    23421.517    23421.517   -1993.1719   -1993.1719 
Loop time of 49.0485 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.762 ns/day, 13.625 hours/ns, 20.388 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.456     | 48.456     | 48.456     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13301    | 0.13301    | 0.13301    |   0.0 |  0.27
Output  | 0.00015592 | 0.00015592 | 0.00015592 |   0.0 |  0.00
Modify  | 0.39624    | 0.39624    | 0.39624    |   0.0 |  0.81
Other   |            | 0.06311    |            |       |  0.13

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:        138427.0 ave      138427 max      138427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138427
Ave neighs/atom = 69.213500
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 = 293.185208123685, Press = 6.14917474616197
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   -7868.4705   -7868.4705   -7945.4598   -7945.4598    297.95648    297.95648    23421.517    23421.517   -1993.1719   -1993.1719 
   14000   -7872.7942   -7872.7942   -7947.8916   -7947.8916    290.63489    290.63489    23413.337    23413.337   -1764.8586   -1764.8586 
Loop time of 46.4905 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.914 hours/ns, 21.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.951     | 45.951     | 45.951     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12407    | 0.12407    | 0.12407    |   0.0 |  0.27
Output  | 0.0001558  | 0.0001558  | 0.0001558  |   0.0 |  0.00
Modify  | 0.35524    | 0.35524    | 0.35524    |   0.0 |  0.76
Other   |            | 0.05998    |            |       |  0.13

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:        138379.0 ave      138379 max      138379 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138379
Ave neighs/atom = 69.189500
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 = 293.195313444343, Press = 12.9296128457817
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   -7872.7942   -7872.7942   -7947.8916   -7947.8916    290.63489    290.63489    23413.337    23413.337   -1764.8586   -1764.8586 
   15000   -7869.2341   -7869.2341   -7945.4384   -7945.4384    294.91842    294.91842    23384.207    23384.207    633.01067    633.01067 
Loop time of 46.3123 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.865 hours/ns, 21.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.774     | 45.774     | 45.774     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12469    | 0.12469    | 0.12469    |   0.0 |  0.27
Output  | 0.0001573  | 0.0001573  | 0.0001573  |   0.0 |  0.00
Modify  | 0.35427    | 0.35427    | 0.35427    |   0.0 |  0.76
Other   |            | 0.05916    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138383.0 ave      138383 max      138383 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138383
Ave neighs/atom = 69.191500
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 = 293.294319227951, Press = 3.99326151575663
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   -7869.2341   -7869.2341   -7945.4384   -7945.4384    294.91842    294.91842    23384.207    23384.207    633.01067    633.01067 
   16000   -7874.6703   -7874.6703    -7948.997    -7948.997    287.65228    287.65228    23370.916    23370.916     1280.225     1280.225 
Loop time of 46.3031 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.862 hours/ns, 21.597 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.763     | 45.763     | 45.763     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12534    | 0.12534    | 0.12534    |   0.0 |  0.27
Output  | 0.00015702 | 0.00015702 | 0.00015702 |   0.0 |  0.00
Modify  | 0.35381    | 0.35381    | 0.35381    |   0.0 |  0.76
Other   |            | 0.06042    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138516.0 ave      138516 max      138516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138516
Ave neighs/atom = 69.258000
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 = 293.097149716084, Press = 2.04739555624484
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   -7874.6703   -7874.6703    -7948.997    -7948.997    287.65228    287.65228    23370.916    23370.916     1280.225     1280.225 
   17000   -7871.1761   -7871.1761   -7948.2863   -7948.2863    298.42435    298.42435    23364.323    23364.323    1498.3986    1498.3986 
Loop time of 46.7918 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.251     | 46.251     | 46.251     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12426    | 0.12426    | 0.12426    |   0.0 |  0.27
Output  | 0.00015351 | 0.00015351 | 0.00015351 |   0.0 |  0.00
Modify  | 0.35535    | 0.35535    | 0.35535    |   0.0 |  0.76
Other   |            | 0.06064    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138588.0 ave      138588 max      138588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138588
Ave neighs/atom = 69.294000
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 = 293.051565394378, Press = 4.15531959628181
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   -7871.1761   -7871.1761   -7948.2863   -7948.2863    298.42435    298.42435    23364.323    23364.323    1498.3986    1498.3986 
   18000   -7872.5633   -7872.5633   -7949.2135   -7949.2135    296.64433    296.64433    23374.127    23374.127    597.50021    597.50021 
Loop time of 47.5528 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.817 ns/day, 13.209 hours/ns, 21.029 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.993     | 46.993     | 46.993     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12727    | 0.12727    | 0.12727    |   0.0 |  0.27
Output  | 0.00018637 | 0.00018637 | 0.00018637 |   0.0 |  0.00
Modify  | 0.37048    | 0.37048    | 0.37048    |   0.0 |  0.78
Other   |            | 0.0615     |            |       |  0.13

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:        138619.0 ave      138619 max      138619 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138619
Ave neighs/atom = 69.309500
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 = 293.043863532617, Press = 0.522293035119299
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   -7872.5633   -7872.5633   -7949.2135   -7949.2135    296.64433    296.64433    23374.127    23374.127    597.50021    597.50021 
   19000   -7870.5487   -7870.5487   -7946.0073   -7946.0073     292.0326     292.0326    23342.008    23342.008    3171.3109    3171.3109 
Loop time of 54.3016 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.591 ns/day, 15.084 hours/ns, 18.416 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    | 53.649     | 53.649     | 53.649     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14264    | 0.14264    | 0.14264    |   0.0 |  0.26
Output  | 0.00018969 | 0.00018969 | 0.00018969 |   0.0 |  0.00
Modify  | 0.44351    | 0.44351    | 0.44351    |   0.0 |  0.82
Other   |            | 0.06601    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138481.0 ave      138481 max      138481 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138481
Ave neighs/atom = 69.240500
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 = 292.934675698806, Press = -5.17712377711889
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   -7870.5487   -7870.5487   -7946.0073   -7946.0073     292.0326     292.0326    23342.008    23342.008    3171.3109    3171.3109 
   20000   -7872.3314   -7872.3314   -7948.0656   -7948.0656     293.0991     293.0991    23364.069    23364.069    1897.2888    1897.2888 
Loop time of 45.0095 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.920 ns/day, 12.503 hours/ns, 22.218 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.434     | 44.434     | 44.434     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.29
Output  | 0.00015526 | 0.00015526 | 0.00015526 |   0.0 |  0.00
Modify  | 0.38096    | 0.38096    | 0.38096    |   0.0 |  0.85
Other   |            | 0.06563    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138783.0 ave      138783 max      138783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138783
Ave neighs/atom = 69.391500
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 = 292.953859241159, Press = -4.98123402136091
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   -7872.3314   -7872.3314   -7948.0656   -7948.0656     293.0991     293.0991    23364.069    23364.069    1897.2888    1897.2888 
   21000   -7868.5539   -7868.5539   -7944.8313   -7944.8313    295.20143    295.20143    23394.092    23394.092   -70.217574   -70.217574 
Loop time of 41.556 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.543 hours/ns, 24.064 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    | 41.019     | 41.019     | 41.019     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12275    | 0.12275    | 0.12275    |   0.0 |  0.30
Output  | 0.00015429 | 0.00015429 | 0.00015429 |   0.0 |  0.00
Modify  | 0.3485     | 0.3485     | 0.3485     |   0.0 |  0.84
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:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138382.0 ave      138382 max      138382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138382
Ave neighs/atom = 69.191000
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 = 293.144897816122, Press = -2.67792135421842
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   -7868.5539   -7868.5539   -7944.8313   -7944.8313    295.20143    295.20143    23394.092    23394.092   -70.217574   -70.217574 
   22000   -7870.8392   -7870.8392   -7947.5185   -7947.5185    296.75674    296.75674    23404.418    23404.418   -899.29141   -899.29141 
Loop time of 41.664 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.573 hours/ns, 24.002 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    | 41.125     | 41.125     | 41.125     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.29
Output  | 0.00015535 | 0.00015535 | 0.00015535 |   0.0 |  0.00
Modify  | 0.35132    | 0.35132    | 0.35132    |   0.0 |  0.84
Other   |            | 0.06519    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138652.0 ave      138652 max      138652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138652
Ave neighs/atom = 69.326000
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 = 293.180254423049, Press = -4.08509082078426
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   -7870.8392   -7870.8392   -7947.5185   -7947.5185    296.75674    296.75674    23404.418    23404.418   -899.29141   -899.29141 
   23000   -7868.3664   -7868.3664   -7944.4088   -7944.4088    294.29171    294.29171     23416.23     23416.23   -1593.6438   -1593.6438 
Loop time of 41.5823 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.551 hours/ns, 24.049 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    | 41.045     | 41.045     | 41.045     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12103    | 0.12103    | 0.12103    |   0.0 |  0.29
Output  | 0.00019417 | 0.00019417 | 0.00019417 |   0.0 |  0.00
Modify  | 0.3513     | 0.3513     | 0.3513     |   0.0 |  0.84
Other   |            | 0.06494    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138353.0 ave      138353 max      138353 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138353
Ave neighs/atom = 69.176500
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 = 293.338817148888, Press = -1.13416609974755
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   -7868.3664   -7868.3664   -7944.4088   -7944.4088    294.29171    294.29171     23416.23     23416.23   -1593.6438   -1593.6438 
   24000   -7870.9947   -7870.9947   -7946.5635   -7946.5635    292.45904    292.45904     23408.28     23408.28   -1432.3569   -1432.3569 
Loop time of 41.5701 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.547 hours/ns, 24.056 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    | 41.034     | 41.034     | 41.034     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12057    | 0.12057    | 0.12057    |   0.0 |  0.29
Output  | 0.0001523  | 0.0001523  | 0.0001523  |   0.0 |  0.00
Modify  | 0.35043    | 0.35043    | 0.35043    |   0.0 |  0.84
Other   |            | 0.06535    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138339.0 ave      138339 max      138339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138339
Ave neighs/atom = 69.169500
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 = 293.404918096394, Press = -0.933688590053584
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   -7870.9947   -7870.9947   -7946.5635   -7946.5635    292.45904    292.45904     23408.28     23408.28   -1432.3569   -1432.3569 
   25000   -7870.6693   -7870.6693   -7945.3386   -7945.3386     288.9782     288.9782    23404.237    23404.237   -639.54506   -639.54506 
Loop time of 41.4915 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.525 hours/ns, 24.101 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    | 40.955     | 40.955     | 40.955     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.29
Output  | 0.00019871 | 0.00019871 | 0.00019871 |   0.0 |  0.00
Modify  | 0.35023    | 0.35023    | 0.35023    |   0.0 |  0.84
Other   |            | 0.06557    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138488.0 ave      138488 max      138488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138488
Ave neighs/atom = 69.244000
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 = 293.426658119128, Press = -0.598173808646855
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   -7870.6693   -7870.6693   -7945.3386   -7945.3386     288.9782     288.9782    23404.237    23404.237   -639.54506   -639.54506 
   26000   -7867.9911   -7867.9911   -7944.2069   -7944.2069    294.96323    294.96323    23418.003    23418.003    -1858.626    -1858.626 
Loop time of 41.4958 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 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    | 40.958     | 40.958     | 40.958     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12088    | 0.12088    | 0.12088    |   0.0 |  0.29
Output  | 0.00015504 | 0.00015504 | 0.00015504 |   0.0 |  0.00
Modify  | 0.35056    | 0.35056    | 0.35056    |   0.0 |  0.84
Other   |            | 0.06569    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138385.0 ave      138385 max      138385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138385
Ave neighs/atom = 69.192500
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 = 293.422724406934, Press = -0.329896155073163
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   -7867.9911   -7867.9911   -7944.2069   -7944.2069    294.96323    294.96323    23418.003    23418.003    -1858.626    -1858.626 
   27000   -7871.5786   -7871.5786   -7945.5398   -7945.5398    286.23773    286.23773    23436.535    23436.535   -3186.0688   -3186.0688 
Loop time of 41.4625 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.084 ns/day, 11.517 hours/ns, 24.118 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    | 40.926     | 40.926     | 40.926     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12048    | 0.12048    | 0.12048    |   0.0 |  0.29
Output  | 0.00016552 | 0.00016552 | 0.00016552 |   0.0 |  0.00
Modify  | 0.35034    | 0.35034    | 0.35034    |   0.0 |  0.84
Other   |            | 0.06549    |            |       |  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:        138515.0 ave      138515 max      138515 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138515
Ave neighs/atom = 69.257500
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 = 293.444227511375, Press = 0.11763014262679
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   -7871.5786   -7871.5786   -7945.5398   -7945.5398    286.23773    286.23773    23436.535    23436.535   -3186.0688   -3186.0688 
   28000   -7870.3204   -7870.3204   -7947.5123   -7947.5123    298.74084    298.74084     23409.87     23409.87   -1307.8131   -1307.8131 
Loop time of 41.4608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.084 ns/day, 11.517 hours/ns, 24.119 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    | 40.924     | 40.924     | 40.924     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12052    | 0.12052    | 0.12052    |   0.0 |  0.29
Output  | 0.00015407 | 0.00015407 | 0.00015407 |   0.0 |  0.00
Modify  | 0.35059    | 0.35059    | 0.35059    |   0.0 |  0.85
Other   |            | 0.06527    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138207.0 ave      138207 max      138207 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138207
Ave neighs/atom = 69.103500
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 = 293.552542920994, Press = -0.0394211721405623
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   -7870.3204   -7870.3204   -7947.5123   -7947.5123    298.74084    298.74084     23409.87     23409.87   -1307.8131   -1307.8131 
   29000   -7870.8979   -7870.8979   -7944.9106   -7944.9106    286.43678    286.43678    23405.632    23405.632   -817.50611   -817.50611 
Loop time of 41.6809 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.578 hours/ns, 23.992 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    | 41.142     | 41.142     | 41.142     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.29
Output  | 0.00020582 | 0.00020582 | 0.00020582 |   0.0 |  0.00
Modify  | 0.35243    | 0.35243    | 0.35243    |   0.0 |  0.85
Other   |            | 0.06511    |            |       |  0.16

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:        138347.0 ave      138347 max      138347 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138347
Ave neighs/atom = 69.173500
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 = 293.601956512672, Press = 0.309810143269012
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   -7870.8979   -7870.8979   -7944.9106   -7944.9106    286.43678    286.43678    23405.632    23405.632   -817.50611   -817.50611 
   30000   -7873.4647   -7873.4647   -7947.0217   -7947.0217    284.67331    284.67331    23425.669    23425.669   -2588.0579   -2588.0579 
Loop time of 41.5878 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 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    | 41.048     | 41.048     | 41.048     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12183    | 0.12183    | 0.12183    |   0.0 |  0.29
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.35188    | 0.35188    | 0.35188    |   0.0 |  0.85
Other   |            | 0.06579    |            |       |  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:        138334.0 ave      138334 max      138334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138334
Ave neighs/atom = 69.167000
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 = 293.628374381603, Press = 0.322664816748502
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   -7873.4647   -7873.4647   -7947.0217   -7947.0217    284.67331    284.67331    23425.669    23425.669   -2588.0579   -2588.0579 
   31000   -7870.0498   -7870.0498   -7945.3367   -7945.3367     291.3681     291.3681    23426.256    23426.256   -2054.3806   -2054.3806 
Loop time of 41.6281 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.563 hours/ns, 24.022 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    | 41.09      | 41.09      | 41.09      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1211     | 0.1211     | 0.1211     |   0.0 |  0.29
Output  | 0.00015351 | 0.00015351 | 0.00015351 |   0.0 |  0.00
Modify  | 0.35155    | 0.35155    | 0.35155    |   0.0 |  0.84
Other   |            | 0.06573    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138288.0 ave      138288 max      138288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138288
Ave neighs/atom = 69.144000
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 = 293.590172153617, Press = 0.771542344787672
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   -7870.0498   -7870.0498   -7945.3367   -7945.3367     291.3681     291.3681    23426.256    23426.256   -2054.3806   -2054.3806 
   32000   -7870.4075   -7870.4075   -7947.6205   -7947.6205    298.82218    298.82218    23402.623    23402.623   -515.68843   -515.68843 
Loop time of 41.9855 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.058 ns/day, 11.663 hours/ns, 23.818 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    | 41.442     | 41.442     | 41.442     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.29
Output  | 0.00015107 | 0.00015107 | 0.00015107 |   0.0 |  0.00
Modify  | 0.35525    | 0.35525    | 0.35525    |   0.0 |  0.85
Other   |            | 0.06553    |            |       |  0.16

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:        138315.0 ave      138315 max      138315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138315
Ave neighs/atom = 69.157500
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 = 293.467785045014, Press = 1.1749410069891
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   -7870.4075   -7870.4075   -7947.6205   -7947.6205    298.82218    298.82218    23402.623    23402.623   -515.68843   -515.68843 
   33000   -7873.1924   -7873.1924   -7947.4342   -7947.4342    287.32351    287.32351    23401.166    23401.166   -505.34375   -505.34375 
Loop time of 46.0137 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.878 ns/day, 12.782 hours/ns, 21.733 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.472     | 45.472     | 45.472     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12447    | 0.12447    | 0.12447    |   0.0 |  0.27
Output  | 0.00015454 | 0.00015454 | 0.00015454 |   0.0 |  0.00
Modify  | 0.35637    | 0.35637    | 0.35637    |   0.0 |  0.77
Other   |            | 0.06063    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138317.0 ave      138317 max      138317 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138317
Ave neighs/atom = 69.158500
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 = 293.425756218814, Press = 1.15693816160642
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   -7873.1924   -7873.1924   -7947.4342   -7947.4342    287.32351    287.32351    23401.166    23401.166   -505.34375   -505.34375 
   34000   -7870.4985   -7870.4985    -7946.664    -7946.664    294.76817    294.76817    23405.788    23405.788   -801.25384   -801.25384 
Loop time of 46.5017 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.917 hours/ns, 21.505 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.961     | 45.961     | 45.961     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12486    | 0.12486    | 0.12486    |   0.0 |  0.27
Output  | 0.00015528 | 0.00015528 | 0.00015528 |   0.0 |  0.00
Modify  | 0.35564    | 0.35564    | 0.35564    |   0.0 |  0.76
Other   |            | 0.06042    |            |       |  0.13

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:        138329.0 ave      138329 max      138329 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138329
Ave neighs/atom = 69.164500
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 = 293.434810156818, Press = 0.899916411471356
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   -7870.4985   -7870.4985    -7946.664    -7946.664    294.76817    294.76817    23405.788    23405.788   -801.25384   -801.25384 
   35000   -7867.4221   -7867.4221    -7944.713    -7944.713    299.12403    299.12403    23377.765    23377.765    1407.9828    1407.9828 
Loop time of 46.0618 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.795 hours/ns, 21.710 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    | 45.518     | 45.518     | 45.518     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12595    | 0.12595    | 0.12595    |   0.0 |  0.27
Output  | 0.00020941 | 0.00020941 | 0.00020941 |   0.0 |  0.00
Modify  | 0.35724    | 0.35724    | 0.35724    |   0.0 |  0.78
Other   |            | 0.06013    |            |       |  0.13

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:        138404.0 ave      138404 max      138404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138404
Ave neighs/atom = 69.202000
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 = 293.461705570631, Press = 1.61686900546842
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   -7867.4221   -7867.4221    -7944.713    -7944.713    299.12403    299.12403    23377.765    23377.765    1407.9828    1407.9828 
   36000   -7871.2747   -7871.2747     -7946.68     -7946.68     291.8263     291.8263    23358.362    23358.362    2703.6659    2703.6659 
Loop time of 46.0821 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.875 ns/day, 12.801 hours/ns, 21.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.538     | 45.538     | 45.538     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12532    | 0.12532    | 0.12532    |   0.0 |  0.27
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.35916    | 0.35916    | 0.35916    |   0.0 |  0.78
Other   |            | 0.05992    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138548.0 ave      138548 max      138548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138548
Ave neighs/atom = 69.274000
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 = 293.52852185105, Press = 3.10349578077851
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 
   36000   -7871.2747   -7871.2747     -7946.68     -7946.68     291.8263     291.8263    23358.362    23358.362    2703.6659    2703.6659 
   37000   -7866.6778   -7866.6778   -7946.9183   -7946.9183    310.53916    310.53916    23363.366    23363.366    2501.2802    2501.2802 
Loop time of 47.7431 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.810 ns/day, 13.262 hours/ns, 20.945 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.167     | 47.167     | 47.167     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13229    | 0.13229    | 0.13229    |   0.0 |  0.28
Output  | 0.00015711 | 0.00015711 | 0.00015711 |   0.0 |  0.00
Modify  | 0.38082    | 0.38082    | 0.38082    |   0.0 |  0.80
Other   |            | 0.06255    |            |       |  0.13

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:        138644.0 ave      138644 max      138644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138644
Ave neighs/atom = 69.322000
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 = 293.55965843874, Press = 1.80073911832045
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 
   37000   -7866.6778   -7866.6778   -7946.9183   -7946.9183    310.53916    310.53916    23363.366    23363.366    2501.2802    2501.2802 
   38000   -7870.8946   -7870.8946   -7945.9787   -7945.9787    290.58322    290.58322    23364.038    23364.038    2106.3902    2106.3902 
Loop time of 52.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.650 ns/day, 14.549 hours/ns, 19.092 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.713     | 51.713     | 51.713     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14573    | 0.14573    | 0.14573    |   0.0 |  0.28
Output  | 0.00018653 | 0.00018653 | 0.00018653 |   0.0 |  0.00
Modify  | 0.4505     | 0.4505     | 0.4505     |   0.0 |  0.86
Other   |            | 0.06698    |            |       |  0.13

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:        138574.0 ave      138574 max      138574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138574
Ave neighs/atom = 69.287000
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 = 293.601867746305, Press = 0.857964808379689
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 
   38000   -7870.8946   -7870.8946   -7945.9787   -7945.9787    290.58322    290.58322    23364.038    23364.038    2106.3902    2106.3902 
   39000   -7869.6716   -7869.6716   -7947.4152   -7947.4152    300.87581    300.87581    23375.125    23375.125    1512.1749    1512.1749 
Loop time of 52.1967 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.655 ns/day, 14.499 hours/ns, 19.158 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.538     | 51.538     | 51.538     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1451     | 0.1451     | 0.1451     |   0.0 |  0.28
Output  | 0.0002007  | 0.0002007  | 0.0002007  |   0.0 |  0.00
Modify  | 0.4471     | 0.4471     | 0.4471     |   0.0 |  0.86
Other   |            | 0.06662    |            |       |  0.13

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:        138665.0 ave      138665 max      138665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138665
Ave neighs/atom = 69.332500
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 = 293.575250907583, Press = 0.308835403720981
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 
   39000   -7869.6716   -7869.6716   -7947.4152   -7947.4152    300.87581    300.87581    23375.125    23375.125    1512.1749    1512.1749 
   40000   -7868.7549   -7868.7549   -7944.8204   -7944.8204    294.38145    294.38145    23351.504    23351.504    3218.9644    3218.9644 
Loop time of 47.8004 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.278 hours/ns, 20.920 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.251     | 47.251     | 47.251     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12677    | 0.12677    | 0.12677    |   0.0 |  0.27
Output  | 0.00015676 | 0.00015676 | 0.00015676 |   0.0 |  0.00
Modify  | 0.36148    | 0.36148    | 0.36148    |   0.0 |  0.76
Other   |            | 0.06109    |            |       |  0.13

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:        138450.0 ave      138450 max      138450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138450
Ave neighs/atom = 69.225000
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 = 293.559176680204, Press = 0.313120031567007
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 
   40000   -7868.7549   -7868.7549   -7944.8204   -7944.8204    294.38145    294.38145    23351.504    23351.504    3218.9644    3218.9644 
   41000     -7871.14     -7871.14   -7945.2663   -7945.2663    286.87639    286.87639    23359.611    23359.611    2342.5665    2342.5665 
Loop time of 51.0554 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.692 ns/day, 14.182 hours/ns, 19.587 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    | 50.449     | 50.449     | 50.449     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13578    | 0.13578    | 0.13578    |   0.0 |  0.27
Output  | 0.00019369 | 0.00019369 | 0.00019369 |   0.0 |  0.00
Modify  | 0.40691    | 0.40691    | 0.40691    |   0.0 |  0.80
Other   |            | 0.06345    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138714.0 ave      138714 max      138714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138714
Ave neighs/atom = 69.357000
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 = 293.4955392347, Press = -0.283707311599621
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 
   41000     -7871.14     -7871.14   -7945.2663   -7945.2663    286.87639    286.87639    23359.611    23359.611    2342.5665    2342.5665 
   42000   -7869.7869   -7869.7869   -7945.5587   -7945.5587    293.24446    293.24446    23379.934    23379.934     1055.227     1055.227 
Loop time of 53.5488 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.613 ns/day, 14.875 hours/ns, 18.675 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.902     | 52.902     | 52.902     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1445     | 0.1445     | 0.1445     |   0.0 |  0.27
Output  | 0.00019054 | 0.00019054 | 0.00019054 |   0.0 |  0.00
Modify  | 0.43563    | 0.43563    | 0.43563    |   0.0 |  0.81
Other   |            | 0.06652    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138777.0 ave      138777 max      138777 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138777
Ave neighs/atom = 69.388500
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 = 293.446142249479, Press = -0.217892492900367
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 
   42000   -7869.7869   -7869.7869   -7945.5587   -7945.5587    293.24446    293.24446    23379.934    23379.934     1055.227     1055.227 
   43000   -7871.8931   -7871.8931   -7947.1098   -7947.1098    291.09652    291.09652    23373.327    23373.327    1199.0169    1199.0169 
Loop time of 52.75 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.638 ns/day, 14.653 hours/ns, 18.957 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.087     | 52.087     | 52.087     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14579    | 0.14579    | 0.14579    |   0.0 |  0.28
Output  | 0.00019067 | 0.00019067 | 0.00019067 |   0.0 |  0.00
Modify  | 0.44952    | 0.44952    | 0.44952    |   0.0 |  0.85
Other   |            | 0.06771    |            |       |  0.13

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:        138584.0 ave      138584 max      138584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138584
Ave neighs/atom = 69.292000
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 = 293.368199900929, Press = 0.296378713945024
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 
   43000   -7871.8931   -7871.8931   -7947.1098   -7947.1098    291.09652    291.09652    23373.327    23373.327    1199.0169    1199.0169 
   44000   -7872.3113   -7872.3113    -7945.659    -7945.659    283.86315    283.86315    23382.753    23382.753    743.89531    743.89531 
Loop time of 48.6546 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.776 ns/day, 13.515 hours/ns, 20.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.102     | 48.102     | 48.102     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1275     | 0.1275     | 0.1275     |   0.0 |  0.26
Output  | 0.00015579 | 0.00015579 | 0.00015579 |   0.0 |  0.00
Modify  | 0.3637     | 0.3637     | 0.3637     |   0.0 |  0.75
Other   |            | 0.06169    |            |       |  0.13

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:        138574.0 ave      138574 max      138574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138574
Ave neighs/atom = 69.287000
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 = 293.363556704348, Press = 0.787821582546506
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 
   44000   -7872.3113   -7872.3113    -7945.659    -7945.659    283.86315    283.86315    23382.753    23382.753    743.89531    743.89531 
   45000   -7867.5463   -7867.5463   -7943.1871   -7943.1871    292.73769    292.73769    23378.629    23378.629    1366.7048    1366.7048 
Loop time of 46.8301 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.008 hours/ns, 21.354 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.283     | 46.283     | 46.283     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12684    | 0.12684    | 0.12684    |   0.0 |  0.27
Output  | 0.00020624 | 0.00020624 | 0.00020624 |   0.0 |  0.00
Modify  | 0.3581     | 0.3581     | 0.3581     |   0.0 |  0.76
Other   |            | 0.06158    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138566.0 ave      138566 max      138566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138566
Ave neighs/atom = 69.283000
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 = 293.411145844285, Press = 0.0942912116845216
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 
   45000   -7867.5463   -7867.5463   -7943.1871   -7943.1871    292.73769    292.73769    23378.629    23378.629    1366.7048    1366.7048 
   46000   -7872.7647   -7872.7647   -7946.3705   -7946.3705    284.86195    284.86195    23349.962    23349.962    3091.1315    3091.1315 
Loop time of 46.7642 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.219     | 46.219     | 46.219     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.27
Output  | 0.00015639 | 0.00015639 | 0.00015639 |   0.0 |  0.00
Modify  | 0.35694    | 0.35694    | 0.35694    |   0.0 |  0.76
Other   |            | 0.06163    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138718.0 ave      138718 max      138718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138718
Ave neighs/atom = 69.359000
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 = 293.422980750768, Press = -0.719110827810627
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 
   46000   -7872.7647   -7872.7647   -7946.3705   -7946.3705    284.86195    284.86195    23349.962    23349.962    3091.1315    3091.1315 
   47000   -7869.4542   -7869.4542   -7946.1316   -7946.1316    296.74971    296.74971    23354.765    23354.765     2797.641     2797.641 
Loop time of 46.7617 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.215     | 46.215     | 46.215     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12764    | 0.12764    | 0.12764    |   0.0 |  0.27
Output  | 0.00015559 | 0.00015559 | 0.00015559 |   0.0 |  0.00
Modify  | 0.35815    | 0.35815    | 0.35815    |   0.0 |  0.77
Other   |            | 0.06093    |            |       |  0.13

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:        138700.0 ave      138700 max      138700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138700
Ave neighs/atom = 69.350000
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 = 293.402479080333, Press = -1.20991076788455
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 
   47000   -7869.4542   -7869.4542   -7946.1316   -7946.1316    296.74971    296.74971    23354.765    23354.765     2797.641     2797.641 
   48000   -7870.7491   -7870.7491   -7947.4295   -7947.4295     296.7609     296.7609     23381.55     23381.55    1103.8723    1103.8723 
Loop time of 46.7631 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.218     | 46.218     | 46.218     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12592    | 0.12592    | 0.12592    |   0.0 |  0.27
Output  | 0.00015612 | 0.00015612 | 0.00015612 |   0.0 |  0.00
Modify  | 0.35847    | 0.35847    | 0.35847    |   0.0 |  0.77
Other   |            | 0.06093    |            |       |  0.13

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:        138737.0 ave      138737 max      138737 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138737
Ave neighs/atom = 69.368500
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 = 293.398541667581, Press = -1.49267645232322
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 
   48000   -7870.7491   -7870.7491   -7947.4295   -7947.4295     296.7609     296.7609     23381.55     23381.55    1103.8723    1103.8723 
   49000   -7873.1622   -7873.1622   -7947.8635   -7947.8635    289.10199    289.10199     23382.98     23382.98    276.38806    276.38806 
Loop time of 46.7128 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.976 hours/ns, 21.407 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.168     | 46.168     | 46.168     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12653    | 0.12653    | 0.12653    |   0.0 |  0.27
Output  | 0.00015801 | 0.00015801 | 0.00015801 |   0.0 |  0.00
Modify  | 0.35727    | 0.35727    | 0.35727    |   0.0 |  0.76
Other   |            | 0.06138    |            |       |  0.13

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:        138487.0 ave      138487 max      138487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138487
Ave neighs/atom = 69.243500
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 = 293.365109162811, Press = -1.03778712371102
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 
   49000   -7873.1622   -7873.1622   -7947.8635   -7947.8635    289.10199    289.10199     23382.98     23382.98    276.38806    276.38806 
   50000   -7873.1626   -7873.1626   -7947.5834   -7947.5834    288.01607    288.01607    23402.824    23402.824    -750.3599    -750.3599 
Loop time of 46.8124 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.003 hours/ns, 21.362 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    | 46.266     | 46.266     | 46.266     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12644    | 0.12644    | 0.12644    |   0.0 |  0.27
Output  | 0.00020428 | 0.00020428 | 0.00020428 |   0.0 |  0.00
Modify  | 0.35779    | 0.35779    | 0.35779    |   0.0 |  0.76
Other   |            | 0.06188    |            |       |  0.13

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:        138437.0 ave      138437 max      138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.218500
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 = 293.326778528637, Press = -1.18768658535649
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 
   50000   -7873.1626   -7873.1626   -7947.5834   -7947.5834    288.01607    288.01607    23402.824    23402.824    -750.3599    -750.3599 
   51000   -7870.8501   -7870.8501   -7947.1345   -7947.1345    295.22866    295.22866    23417.889    23417.889   -1806.7419   -1806.7419 
Loop time of 46.7669 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.991 hours/ns, 21.383 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.22      | 46.22      | 46.22      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.27
Output  | 0.00015546 | 0.00015546 | 0.00015546 |   0.0 |  0.00
Modify  | 0.35791    | 0.35791    | 0.35791    |   0.0 |  0.77
Other   |            | 0.06114    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138365.0 ave      138365 max      138365 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138365
Ave neighs/atom = 69.182500
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 = 293.355984444283, Press = -1.24128903594269
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 
   51000   -7870.8501   -7870.8501   -7947.1345   -7947.1345    295.22866    295.22866    23417.889    23417.889   -1806.7419   -1806.7419 
   52000   -7871.2651   -7871.2651    -7946.533    -7946.533    291.29455    291.29455    23422.653    23422.653   -1938.3872   -1938.3872 
Loop time of 46.8951 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.026 hours/ns, 21.324 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.348     | 46.348     | 46.348     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12689    | 0.12689    | 0.12689    |   0.0 |  0.27
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.35827    | 0.35827    | 0.35827    |   0.0 |  0.76
Other   |            | 0.06178    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138428.0 ave      138428 max      138428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138428
Ave neighs/atom = 69.214000
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 = 293.379327046719, Press = -1.04148692368228
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 
   52000   -7871.2651   -7871.2651    -7946.533    -7946.533    291.29455    291.29455    23422.653    23422.653   -1938.3872   -1938.3872 
   53000   -7865.5051   -7865.5051   -7943.8695   -7943.8695    303.27811    303.27811    23470.753    23470.753   -4826.1776   -4826.1776 
Loop time of 46.87 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.019 hours/ns, 21.336 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.324     | 46.324     | 46.324     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.27
Output  | 0.00015924 | 0.00015924 | 0.00015924 |   0.0 |  0.00
Modify  | 0.35763    | 0.35763    | 0.35763    |   0.0 |  0.76
Other   |            | 0.06166    |            |       |  0.13

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:        138263.0 ave      138263 max      138263 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138263
Ave neighs/atom = 69.131500
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 = 293.413705759516, Press = -0.495751523343595
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 
   53000   -7865.5051   -7865.5051   -7943.8695   -7943.8695    303.27811    303.27811    23470.753    23470.753   -4826.1776   -4826.1776 
   54000   -7871.6773   -7871.6773   -7947.1148   -7947.1148     291.9511     291.9511    23439.412    23439.412   -3525.6618   -3525.6618 
Loop time of 46.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.023 hours/ns, 21.329 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.337     | 46.337     | 46.337     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12716    | 0.12716    | 0.12716    |   0.0 |  0.27
Output  | 0.0001567  | 0.0001567  | 0.0001567  |   0.0 |  0.00
Modify  | 0.35814    | 0.35814    | 0.35814    |   0.0 |  0.76
Other   |            | 0.06106    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138257.0 ave      138257 max      138257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138257
Ave neighs/atom = 69.128500
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 = 293.435167773496, Press = 0.030432520900262
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 
   54000   -7871.6773   -7871.6773   -7947.1148   -7947.1148     291.9511     291.9511    23439.412    23439.412   -3525.6618   -3525.6618 
   55000   -7875.1767   -7875.1767   -7947.2736   -7947.2736     279.0227     279.0227    23411.024    23411.024   -1583.8711   -1583.8711 
Loop time of 46.7839 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.996 hours/ns, 21.375 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.238     | 46.238     | 46.238     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12692    | 0.12692    | 0.12692    |   0.0 |  0.27
Output  | 0.00015784 | 0.00015784 | 0.00015784 |   0.0 |  0.00
Modify  | 0.35785    | 0.35785    | 0.35785    |   0.0 |  0.76
Other   |            | 0.06121    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138303.0 ave      138303 max      138303 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138303
Ave neighs/atom = 69.151500
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 = 293.430312647234, Press = 0.0814985845900075
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 
   55000   -7875.1767   -7875.1767   -7947.2736   -7947.2736     279.0227     279.0227    23411.024    23411.024   -1583.8711   -1583.8711 
   56000    -7869.685    -7869.685    -7946.254    -7946.254    296.33006    296.33006    23404.111    23404.111   -452.13736   -452.13736 
Loop time of 43.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.004 ns/day, 11.977 hours/ns, 23.193 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.577     | 42.577     | 42.577     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12247    | 0.12247    | 0.12247    |   0.0 |  0.28
Output  | 0.00015316 | 0.00015316 | 0.00015316 |   0.0 |  0.00
Modify  | 0.35194    | 0.35194    | 0.35194    |   0.0 |  0.82
Other   |            | 0.06409    |            |       |  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:        138416.0 ave      138416 max      138416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138416
Ave neighs/atom = 69.208000
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 = 293.392721129504, Press = 1.06583695159812
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 
   56000    -7869.685    -7869.685    -7946.254    -7946.254    296.33006    296.33006    23404.111    23404.111   -452.13736   -452.13736 
   57000     -7872.87     -7872.87   -7948.6766   -7948.6766    293.37936    293.37936    23394.904    23394.904   -361.91649   -361.91649 
Loop time of 41.568 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.547 hours/ns, 24.057 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    | 41.031     | 41.031     | 41.031     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12162    | 0.12162    | 0.12162    |   0.0 |  0.29
Output  | 0.00015213 | 0.00015213 | 0.00015213 |   0.0 |  0.00
Modify  | 0.35069    | 0.35069    | 0.35069    |   0.0 |  0.84
Other   |            | 0.06486    |            |       |  0.16

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:        138342.0 ave      138342 max      138342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138342
Ave neighs/atom = 69.171000
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 = 293.349757386132, Press = 0.650489067737477
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 
   57000     -7872.87     -7872.87   -7948.6766   -7948.6766    293.37936    293.37936    23394.904    23394.904   -361.91649   -361.91649 
   58000   -7871.1382   -7871.1382    -7946.812    -7946.812    292.86562    292.86562    23392.291    23392.291    20.995927    20.995927 
Loop time of 41.6017 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.556 hours/ns, 24.037 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.064     | 41.064     | 41.064     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.29
Output  | 0.00015368 | 0.00015368 | 0.00015368 |   0.0 |  0.00
Modify  | 0.35143    | 0.35143    | 0.35143    |   0.0 |  0.84
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:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138427.0 ave      138427 max      138427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138427
Ave neighs/atom = 69.213500
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 = 293.285409365518, Press = 1.51008340917091
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 
   58000   -7871.1382   -7871.1382    -7946.812    -7946.812    292.86562    292.86562    23392.291    23392.291    20.995927    20.995927 
   59000   -7872.5306   -7872.5306   -7948.2686   -7948.2686    293.11388    293.11388     23371.02     23371.02    1228.3337    1228.3337 
Loop time of 41.5668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.546 hours/ns, 24.058 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.03      | 41.03      | 41.03      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12139    | 0.12139    | 0.12139    |   0.0 |  0.29
Output  | 0.00015413 | 0.00015413 | 0.00015413 |   0.0 |  0.00
Modify  | 0.35062    | 0.35062    | 0.35062    |   0.0 |  0.84
Other   |            | 0.06464    |            |       |  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:        138545.0 ave      138545 max      138545 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138545
Ave neighs/atom = 69.272500
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 = 293.277484758333, Press = 1.52565336939352
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 
   59000   -7872.5306   -7872.5306   -7948.2686   -7948.2686    293.11388    293.11388     23371.02     23371.02    1228.3337    1228.3337 
   60000   -7870.3517   -7870.3517   -7946.4609   -7946.4609    294.55024    294.55024    23377.528    23377.528    1126.3183    1126.3183 
Loop time of 41.5828 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.047     | 41.047     | 41.047     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.29
Output  | 0.00015199 | 0.00015199 | 0.00015199 |   0.0 |  0.00
Modify  | 0.34977    | 0.34977    | 0.34977    |   0.0 |  0.84
Other   |            | 0.0649     |            |       |  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:        138472.0 ave      138472 max      138472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138472
Ave neighs/atom = 69.236000
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 = 293.26189617337, Press = 0.873703701085976
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 
   60000   -7870.3517   -7870.3517   -7946.4609   -7946.4609    294.55024    294.55024    23377.528    23377.528    1126.3183    1126.3183 
   61000   -7870.7491   -7870.7491   -7947.1819   -7947.1819    295.80257    295.80257    23361.389    23361.389    2592.6051    2592.6051 
Loop time of 41.6549 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.571 hours/ns, 24.007 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    | 41.119     | 41.119     | 41.119     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12057    | 0.12057    | 0.12057    |   0.0 |  0.29
Output  | 0.00015382 | 0.00015382 | 0.00015382 |   0.0 |  0.00
Modify  | 0.35136    | 0.35136    | 0.35136    |   0.0 |  0.84
Other   |            | 0.06419    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138623.0 ave      138623 max      138623 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138623
Ave neighs/atom = 69.311500
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 = 293.262691022657, Press = 0.665078536764608
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 
   61000   -7870.7491   -7870.7491   -7947.1819   -7947.1819    295.80257    295.80257    23361.389    23361.389    2592.6051    2592.6051 
   62000   -7865.3914   -7865.3914   -7943.7264   -7943.7264    303.16489    303.16489    23339.451    23339.451    4558.2976    4558.2976 
Loop time of 41.6465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.075 ns/day, 11.568 hours/ns, 24.012 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.111     | 41.111     | 41.111     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.29
Output  | 0.00015453 | 0.00015453 | 0.00015453 |   0.0 |  0.00
Modify  | 0.34909    | 0.34909    | 0.34909    |   0.0 |  0.84
Other   |            | 0.06493    |            |       |  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:        138488.0 ave      138488 max      138488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138488
Ave neighs/atom = 69.244000
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 = 293.285748772169, Press = 1.24214942222348
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 
   62000   -7865.3914   -7865.3914   -7943.7264   -7943.7264    303.16489    303.16489    23339.451    23339.451    4558.2976    4558.2976 
   63000   -7873.3819   -7873.3819   -7947.5244   -7947.5244    286.93912    286.93912     23350.32     23350.32    2891.0741    2891.0741 
Loop time of 41.6191 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.561 hours/ns, 24.027 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    | 41.084     | 41.084     | 41.084     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12037    | 0.12037    | 0.12037    |   0.0 |  0.29
Output  | 0.00015339 | 0.00015339 | 0.00015339 |   0.0 |  0.00
Modify  | 0.35017    | 0.35017    | 0.35017    |   0.0 |  0.84
Other   |            | 0.06457    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138872.0 ave      138872 max      138872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138872
Ave neighs/atom = 69.436000
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 = 293.317631599597, Press = 0.492060732113062
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 
   63000   -7873.3819   -7873.3819   -7947.5244   -7947.5244    286.93912    286.93912     23350.32     23350.32    2891.0741    2891.0741 
   64000   -7870.3088   -7870.3088   -7945.9752   -7945.9752    292.83696    292.83696    23370.319    23370.319    1449.8079    1449.8079 
Loop time of 41.6187 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.561 hours/ns, 24.028 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.082     | 41.082     | 41.082     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.29
Output  | 0.00015714 | 0.00015714 | 0.00015714 |   0.0 |  0.00
Modify  | 0.35007    | 0.35007    | 0.35007    |   0.0 |  0.84
Other   |            | 0.06419    |            |       |  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:        138617.0 ave      138617 max      138617 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138617
Ave neighs/atom = 69.308500
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
23393.4884092836

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0