# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8780683577060704*${_u_distance}
variable latticeconst_converted equal 2.8780683577060704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87806835770607
Lattice spacing in x,y,z = 2.8780684 2.8780684 2.8780684
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.780684 28.780684 28.780684)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.780684 28.780684 28.780684)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXX12v4ce/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXX12v4ce/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23839.8387891947 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -7607.1544   -7607.1544   -7672.5661   -7672.5661       253.15       253.15    23839.839    23839.839     2930.684     2930.684 
    1000   -7540.2928   -7540.2928   -7604.8222   -7604.8222    249.73548    249.73548    23922.745    23922.745    2511.3503    2511.3503 
Loop time of 49.1814 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.757 ns/day, 13.662 hours/ns, 20.333 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.541     | 48.541     | 48.541     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14551    | 0.14551    | 0.14551    |   0.0 |  0.30
Output  | 0.00019463 | 0.00019463 | 0.00019463 |   0.0 |  0.00
Modify  | 0.4277     | 0.4277     | 0.4277     |   0.0 |  0.87
Other   |            | 0.06699    |            |       |  0.14

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   -7540.2928   -7540.2928   -7604.8222   -7604.8222    249.73548    249.73548    23922.745    23922.745    2511.3503    2511.3503 
    2000   -7538.8825   -7538.8825   -7603.8716   -7603.8716    251.51447    251.51447    23930.453    23930.453     2192.837     2192.837 
Loop time of 48.3301 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.788 ns/day, 13.425 hours/ns, 20.691 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    | 47.719     | 47.719     | 47.719     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13894    | 0.13894    | 0.13894    |   0.0 |  0.29
Output  | 0.0001829  | 0.0001829  | 0.0001829  |   0.0 |  0.00
Modify  | 0.40491    | 0.40491    | 0.40491    |   0.0 |  0.84
Other   |            | 0.06748    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136122.0 ave      136122 max      136122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136122
Ave neighs/atom = 68.061000
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   -7538.8825   -7538.8825   -7603.8716   -7603.8716    251.51447    251.51447    23930.453    23930.453     2192.837     2192.837 
    3000   -7541.7239   -7541.7239   -7607.3955   -7607.3955     254.1559     254.1559    23939.005    23939.005    691.43749    691.43749 
Loop time of 44.8717 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.925 ns/day, 12.464 hours/ns, 22.286 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    | 44.287     | 44.287     | 44.287     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13276    | 0.13276    | 0.13276    |   0.0 |  0.30
Output  | 0.00022943 | 0.00022943 | 0.00022943 |   0.0 |  0.00
Modify  | 0.38239    | 0.38239    | 0.38239    |   0.0 |  0.85
Other   |            | 0.06965    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136141.0 ave      136141 max      136141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136141
Ave neighs/atom = 68.070500
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   -7541.7239   -7541.7239   -7607.3955   -7607.3955     254.1559     254.1559    23939.005    23939.005    691.43749    691.43749 
    4000   -7537.9278   -7537.9278   -7604.1495   -7604.1495    256.28498    256.28498    23954.923    23954.923    21.818477    21.818477 
Loop time of 44.0729 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.499     | 43.499     | 43.499     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13042    | 0.13042    | 0.13042    |   0.0 |  0.30
Output  | 0.00026779 | 0.00026779 | 0.00026779 |   0.0 |  0.00
Modify  | 0.37516    | 0.37516    | 0.37516    |   0.0 |  0.85
Other   |            | 0.06834    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5402.00 ave        5402 max        5402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136102.0 ave      136102 max      136102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136102
Ave neighs/atom = 68.051000
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   -7537.9278   -7537.9278   -7604.1495   -7604.1495    256.28498    256.28498    23954.923    23954.923    21.818477    21.818477 
    5000   -7541.7681   -7541.7681    -7606.482    -7606.482    250.44963    250.44963    23952.156    23952.156   -121.68913   -121.68913 
Loop time of 43.8062 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.972 ns/day, 12.168 hours/ns, 22.828 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.232     | 43.232     | 43.232     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13051    | 0.13051    | 0.13051    |   0.0 |  0.30
Output  | 0.00015593 | 0.00015593 | 0.00015593 |   0.0 |  0.00
Modify  | 0.37416    | 0.37416    | 0.37416    |   0.0 |  0.85
Other   |            | 0.06894    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136113.0 ave      136113 max      136113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136113
Ave neighs/atom = 68.056500
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 = 250.626074696439, Press = 112.896680085595
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   -7541.7681   -7541.7681    -7606.482    -7606.482    250.44963    250.44963    23952.156    23952.156   -121.68913   -121.68913 
    6000   -7540.0326   -7540.0326   -7604.6356   -7604.6356    250.02046    250.02046    23966.984    23966.984    -1131.288    -1131.288 
Loop time of 44.1607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.956 ns/day, 12.267 hours/ns, 22.645 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.579     | 43.579     | 43.579     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12977    | 0.12977    | 0.12977    |   0.0 |  0.29
Output  | 0.00015278 | 0.00015278 | 0.00015278 |   0.0 |  0.00
Modify  | 0.3836     | 0.3836     | 0.3836     |   0.0 |  0.87
Other   |            | 0.06775    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5414.00 ave        5414 max        5414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136084.0 ave      136084 max      136084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136084
Ave neighs/atom = 68.042000
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 = 252.540769158648, Press = -51.6982017483927
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   -7540.0326   -7540.0326   -7604.6356   -7604.6356    250.02046    250.02046    23966.984    23966.984    -1131.288    -1131.288 
    7000   -7541.5705   -7541.5705   -7605.3765   -7605.3765    246.93594    246.93594    23951.529    23951.529    403.45686    403.45686 
Loop time of 45.0051 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.920 ns/day, 12.501 hours/ns, 22.220 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    | 44.405     | 44.405     | 44.405     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13193    | 0.13193    | 0.13193    |   0.0 |  0.29
Output  | 0.00015098 | 0.00015098 | 0.00015098 |   0.0 |  0.00
Modify  | 0.3986     | 0.3986     | 0.3986     |   0.0 |  0.89
Other   |            | 0.06951    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5393.00 ave        5393 max        5393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136095.0 ave      136095 max      136095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136095
Ave neighs/atom = 68.047500
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 = 251.561027490953, Press = -24.9549172276027
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   -7541.5705   -7541.5705   -7605.3765   -7605.3765    246.93594    246.93594    23951.529    23951.529    403.45686    403.45686 
    8000   -7541.2879   -7541.2879    -7607.462    -7607.462    256.10091    256.10091    23932.232    23932.232    1387.6956    1387.6956 
Loop time of 43.8837 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.969 ns/day, 12.190 hours/ns, 22.787 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.295     | 43.295     | 43.295     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1302     | 0.1302     | 0.1302     |   0.0 |  0.30
Output  | 0.00015145 | 0.00015145 | 0.00015145 |   0.0 |  0.00
Modify  | 0.38902    | 0.38902    | 0.38902    |   0.0 |  0.89
Other   |            | 0.06888    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5406.00 ave        5406 max        5406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136112.0 ave      136112 max      136112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136112
Ave neighs/atom = 68.056000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.174543606373, Press = -23.0774045350165
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   -7541.2879   -7541.2879    -7607.462    -7607.462    256.10091    256.10091    23932.232    23932.232    1387.6956    1387.6956 
    9000   -7537.2034   -7537.2034   -7602.7914   -7602.7914    253.83259    253.83259    23956.857    23956.857    86.023541    86.023541 
Loop time of 41.6174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.560 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    | 41.072     | 41.072     | 41.072     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.30
Output  | 0.00017022 | 0.00017022 | 0.00017022 |   0.0 |  0.00
Modify  | 0.35623    | 0.35623    | 0.35623    |   0.0 |  0.86
Other   |            | 0.06574    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5421.00 ave        5421 max        5421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136121.0 ave      136121 max      136121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136121
Ave neighs/atom = 68.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.861471043879, Press = -9.30981495057737
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   -7537.2034   -7537.2034   -7602.7914   -7602.7914    253.83259    253.83259    23956.857    23956.857    86.023541    86.023541 
   10000   -7541.2696   -7541.2696   -7607.1415   -7607.1415    254.93115    254.93115    23961.955    23961.955   -684.23953   -684.23953 
Loop time of 44.3302 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.949 ns/day, 12.314 hours/ns, 22.558 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.74      | 43.74      | 43.74      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13137    | 0.13137    | 0.13137    |   0.0 |  0.30
Output  | 0.00015369 | 0.00015369 | 0.00015369 |   0.0 |  0.00
Modify  | 0.39004    | 0.39004    | 0.39004    |   0.0 |  0.88
Other   |            | 0.06878    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5418.00 ave        5418 max        5418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136143.0 ave      136143 max      136143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136143
Ave neighs/atom = 68.071500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.202216709025, Press = -11.1649149098472
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   -7541.2696   -7541.2696   -7607.1415   -7607.1415    254.93115    254.93115    23961.955    23961.955   -684.23953   -684.23953 
   11000   -7539.3128   -7539.3128   -7605.2206   -7605.2206    255.07011    255.07011    23938.153    23938.153    1516.3217    1516.3217 
Loop time of 44.2665 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.669     | 43.669     | 43.669     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13061    | 0.13061    | 0.13061    |   0.0 |  0.30
Output  | 0.00015335 | 0.00015335 | 0.00015335 |   0.0 |  0.00
Modify  | 0.39646    | 0.39646    | 0.39646    |   0.0 |  0.90
Other   |            | 0.07006    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136122.0 ave      136122 max      136122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136122
Ave neighs/atom = 68.061000
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 = 253.23961655853, Press = -4.81388533995032
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   -7539.3128   -7539.3128   -7605.2206   -7605.2206    255.07011    255.07011    23938.153    23938.153    1516.3217    1516.3217 
   12000   -7541.2116   -7541.2116   -7606.3391   -7606.3391    252.05011    252.05011    23954.143    23954.143    102.89924    102.89924 
Loop time of 43.9677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.379     | 43.379     | 43.379     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13176    | 0.13176    | 0.13176    |   0.0 |  0.30
Output  | 0.00015131 | 0.00015131 | 0.00015131 |   0.0 |  0.00
Modify  | 0.38767    | 0.38767    | 0.38767    |   0.0 |  0.88
Other   |            | 0.06889    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136108.0 ave      136108 max      136108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136108
Ave neighs/atom = 68.054000
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 = 253.165366386359, Press = -3.75622480339072
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   -7541.2116   -7541.2116   -7606.3391   -7606.3391    252.05011    252.05011    23954.143    23954.143    102.89924    102.89924 
   13000   -7540.2043   -7540.2043   -7605.4967   -7605.4967     252.6886     252.6886    23970.701    23970.701   -1168.9475   -1168.9475 
Loop time of 42.7999 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.889 hours/ns, 23.365 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    | 42.227     | 42.227     | 42.227     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.30
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.37785    | 0.37785    | 0.37785    |   0.0 |  0.88
Other   |            | 0.06818    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5418.00 ave        5418 max        5418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136108.0 ave      136108 max      136108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136108
Ave neighs/atom = 68.054000
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 = 252.907900688177, Press = -2.79689828260172
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   -7540.2043   -7540.2043   -7605.4967   -7605.4967     252.6886     252.6886    23970.701    23970.701   -1168.9475   -1168.9475 
   14000   -7540.4805   -7540.4805   -7605.5106   -7605.5106    251.67304    251.67304    23958.241    23958.241   -315.96298   -315.96298 
Loop time of 41.11 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.102 ns/day, 11.419 hours/ns, 24.325 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.572     | 40.572     | 40.572     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.29
Output  | 0.00015722 | 0.00015722 | 0.00015722 |   0.0 |  0.00
Modify  | 0.352      | 0.352      | 0.352      |   0.0 |  0.86
Other   |            | 0.06495    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5414.00 ave        5414 max        5414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136098.0 ave      136098 max      136098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136098
Ave neighs/atom = 68.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.886973556179, Press = -3.4345800232615
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   -7540.4805   -7540.4805   -7605.5106   -7605.5106    251.67304    251.67304    23958.241    23958.241   -315.96298   -315.96298 
   15000   -7541.9558   -7541.9558   -7606.1266   -7606.1266    248.34791    248.34791     23936.68     23936.68    1181.6133    1181.6133 
Loop time of 41.4927 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.526 hours/ns, 24.101 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    | 40.951     | 40.951     | 40.951     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.30
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.35349    | 0.35349    | 0.35349    |   0.0 |  0.85
Other   |            | 0.06496    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5423.00 ave        5423 max        5423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136109.0 ave      136109 max      136109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136109
Ave neighs/atom = 68.054500
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 = 252.731113145677, Press = -9.08968717767093
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   -7541.9558   -7541.9558   -7606.1266   -7606.1266    248.34791    248.34791     23936.68     23936.68    1181.6133    1181.6133 
   16000   -7539.1332   -7539.1332   -7605.3545   -7605.3545     256.2833     256.2833    23940.459    23940.459    1201.5168    1201.5168 
Loop time of 41.4057 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.087 ns/day, 11.502 hours/ns, 24.151 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    | 40.866     | 40.866     | 40.866     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12185    | 0.12185    | 0.12185    |   0.0 |  0.29
Output  | 0.00015576 | 0.00015576 | 0.00015576 |   0.0 |  0.00
Modify  | 0.3526     | 0.3526     | 0.3526     |   0.0 |  0.85
Other   |            | 0.06533    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5417.00 ave        5417 max        5417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136117.0 ave      136117 max      136117 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136117
Ave neighs/atom = 68.058500
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 = 252.689109011964, Press = -0.930833291169553
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   -7539.1332   -7539.1332   -7605.3545   -7605.3545     256.2833     256.2833    23940.459    23940.459    1201.5168    1201.5168 
   17000   -7540.4104   -7540.4104   -7605.8434   -7605.8434    253.23244    253.23244    23952.805    23952.805    348.57195    348.57195 
Loop time of 40.8672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.114 ns/day, 11.352 hours/ns, 24.469 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    | 40.329     | 40.329     | 40.329     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.30
Output  | 0.00015225 | 0.00015225 | 0.00015225 |   0.0 |  0.00
Modify  | 0.35124    | 0.35124    | 0.35124    |   0.0 |  0.86
Other   |            | 0.06636    |            |       |  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:        136132.0 ave      136132 max      136132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136132
Ave neighs/atom = 68.066000
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 = 252.733373816166, Press = -1.25208968136958
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   -7540.4104   -7540.4104   -7605.8434   -7605.8434    253.23244    253.23244    23952.805    23952.805    348.57195    348.57195 
   18000   -7537.5104   -7537.5104    -7603.659    -7603.659    256.00199    256.00199    23958.808    23958.808   -228.75675   -228.75675 
Loop time of 40.8684 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.114 ns/day, 11.352 hours/ns, 24.469 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    | 40.33      | 40.33      | 40.33      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11985    | 0.11985    | 0.11985    |   0.0 |  0.29
Output  | 0.00015728 | 0.00015728 | 0.00015728 |   0.0 |  0.00
Modify  | 0.35192    | 0.35192    | 0.35192    |   0.0 |  0.86
Other   |            | 0.06667    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5405.00 ave        5405 max        5405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136104.0 ave      136104 max      136104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136104
Ave neighs/atom = 68.052000
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 = 252.848892474449, Press = -1.12194507103807
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   -7537.5104   -7537.5104    -7603.659    -7603.659    256.00199    256.00199    23958.808    23958.808   -228.75675   -228.75675 
   19000   -7539.8643   -7539.8643   -7605.1429   -7605.1429    252.63494    252.63494    23955.281    23955.281   -15.861399   -15.861399 
Loop time of 41.5645 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.546 hours/ns, 24.059 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.021     | 41.021     | 41.021     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.29
Output  | 0.00015518 | 0.00015518 | 0.00015518 |   0.0 |  0.00
Modify  | 0.35457    | 0.35457    | 0.35457    |   0.0 |  0.85
Other   |            | 0.06717    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5405.00 ave        5405 max        5405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136101.0 ave      136101 max      136101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136101
Ave neighs/atom = 68.050500
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 = 253.013683112763, Press = -1.67581223758696
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   -7539.8643   -7539.8643   -7605.1429   -7605.1429    252.63494    252.63494    23955.281    23955.281   -15.861399   -15.861399 
   20000   -7540.9216   -7540.9216   -7604.7531   -7604.7531    247.03447    247.03447    23958.841    23958.841    -278.2156    -278.2156 
Loop time of 45.7748 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.888 ns/day, 12.715 hours/ns, 21.846 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    | 45.179     | 45.179     | 45.179     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13215    | 0.13215    | 0.13215    |   0.0 |  0.29
Output  | 0.00015261 | 0.00015261 | 0.00015261 |   0.0 |  0.00
Modify  | 0.39652    | 0.39652    | 0.39652    |   0.0 |  0.87
Other   |            | 0.06721    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136111.0 ave      136111 max      136111 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136111
Ave neighs/atom = 68.055500
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 = 252.967687628605, Press = -3.80376698578921
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   -7540.9216   -7540.9216   -7604.7531   -7604.7531    247.03447    247.03447    23958.841    23958.841    -278.2156    -278.2156 
   21000   -7537.5465   -7537.5465   -7604.6317   -7604.6317    259.62657    259.62657    23948.144    23948.144    802.07222    802.07222 
Loop time of 41.5116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.081 ns/day, 11.531 hours/ns, 24.090 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    | 40.969     | 40.969     | 40.969     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12152    | 0.12152    | 0.12152    |   0.0 |  0.29
Output  | 0.00015283 | 0.00015283 | 0.00015283 |   0.0 |  0.00
Modify  | 0.356      | 0.356      | 0.356      |   0.0 |  0.86
Other   |            | 0.0648     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136122.0 ave      136122 max      136122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136122
Ave neighs/atom = 68.061000
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 = 253.040745095123, Press = -2.51591166540745
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   -7537.5465   -7537.5465   -7604.6317   -7604.6317    259.62657    259.62657    23948.144    23948.144    802.07222    802.07222 
   22000   -7540.7243   -7540.7243   -7606.4557   -7606.4557    254.38731    254.38731    23935.003    23935.003    1419.2895    1419.2895 
Loop time of 41.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.553 hours/ns, 24.043 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.051     | 41.051     | 41.051     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.29
Output  | 0.00015283 | 0.00015283 | 0.00015283 |   0.0 |  0.00
Modify  | 0.3543     | 0.3543     | 0.3543     |   0.0 |  0.85
Other   |            | 0.0653     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5411.00 ave        5411 max        5411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136095.0 ave      136095 max      136095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136095
Ave neighs/atom = 68.047500
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 = 253.103632913453, Press = -1.04014400382894
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   -7540.7243   -7540.7243   -7606.4557   -7606.4557    254.38731    254.38731    23935.003    23935.003    1419.2895    1419.2895 
   23000   -7540.0959   -7540.0959   -7607.1179   -7607.1179    259.38217    259.38217    23927.316    23927.316    1740.1111    1740.1111 
Loop time of 42.0989 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.052 ns/day, 11.694 hours/ns, 23.754 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.55      | 41.55      | 41.55      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12354    | 0.12354    | 0.12354    |   0.0 |  0.29
Output  | 0.00015546 | 0.00015546 | 0.00015546 |   0.0 |  0.00
Modify  | 0.36002    | 0.36002    | 0.36002    |   0.0 |  0.86
Other   |            | 0.06538    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136078.0 ave      136078 max      136078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136078
Ave neighs/atom = 68.039000
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 = 253.224777901923, Press = -1.7901404257854
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   -7540.0959   -7540.0959   -7607.1179   -7607.1179    259.38217    259.38217    23927.316    23927.316    1740.1111    1740.1111 
   24000   -7542.0445   -7542.0445   -7606.1855   -7606.1855    248.23223    248.23223    23945.244    23945.244    366.98094    366.98094 
Loop time of 50.4144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.714 ns/day, 14.004 hours/ns, 19.836 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    | 49.759     | 49.759     | 49.759     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14477    | 0.14477    | 0.14477    |   0.0 |  0.29
Output  | 0.00015692 | 0.00015692 | 0.00015692 |   0.0 |  0.00
Modify  | 0.44268    | 0.44268    | 0.44268    |   0.0 |  0.88
Other   |            | 0.06769    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5426.00 ave        5426 max        5426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136114.0 ave      136114 max      136114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136114
Ave neighs/atom = 68.057000
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 = 253.241784134808, Press = -0.375091910578412
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   -7542.0445   -7542.0445   -7606.1855   -7606.1855    248.23223    248.23223    23945.244    23945.244    366.98094    366.98094 
   25000   -7540.0443   -7540.0443   -7604.7584   -7604.7584     250.4506     250.4506    23949.257    23949.257    500.21838    500.21838 
Loop time of 50.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.706 ns/day, 14.064 hours/ns, 19.751 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.973     | 49.973     | 49.973     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14424    | 0.14424    | 0.14424    |   0.0 |  0.28
Output  | 0.00020565 | 0.00020565 | 0.00020565 |   0.0 |  0.00
Modify  | 0.44553    | 0.44553    | 0.44553    |   0.0 |  0.88
Other   |            | 0.06707    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136131.0 ave      136131 max      136131 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136131
Ave neighs/atom = 68.065500
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 = 253.101344772505, Press = -0.389730258036925
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   -7540.0443   -7540.0443   -7604.7584   -7604.7584     250.4506     250.4506    23949.257    23949.257    500.21838    500.21838 
   26000   -7540.4061   -7540.4061   -7605.3492   -7605.3492    251.33642    251.33642    23936.731    23936.731    1135.4985    1135.4985 
Loop time of 51.0984 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.691 ns/day, 14.194 hours/ns, 19.570 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    | 50.448     | 50.448     | 50.448     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14409    | 0.14409    | 0.14409    |   0.0 |  0.28
Output  | 0.00015298 | 0.00015298 | 0.00015298 |   0.0 |  0.00
Modify  | 0.44076    | 0.44076    | 0.44076    |   0.0 |  0.86
Other   |            | 0.06568    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5421.00 ave        5421 max        5421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136110.0 ave      136110 max      136110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136110
Ave neighs/atom = 68.055000
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 = 253.081938024368, Press = -0.223450218912073
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   -7540.4061   -7540.4061   -7605.3492   -7605.3492    251.33642    251.33642    23936.731    23936.731    1135.4985    1135.4985 
   27000   -7537.7214   -7537.7214   -7603.0279   -7603.0279    252.74298    252.74298    23919.611    23919.611    2946.7611    2946.7611 
Loop time of 50.7825 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.701 ns/day, 14.106 hours/ns, 19.692 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    | 50.13      | 50.13      | 50.13      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14342    | 0.14342    | 0.14342    |   0.0 |  0.28
Output  | 0.00015353 | 0.00015353 | 0.00015353 |   0.0 |  0.00
Modify  | 0.44341    | 0.44341    | 0.44341    |   0.0 |  0.87
Other   |            | 0.06528    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5426.00 ave        5426 max        5426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136115.0 ave      136115 max      136115 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136115
Ave neighs/atom = 68.057500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.081957620329, Press = -1.0235987762286
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   -7537.7214   -7537.7214   -7603.0279   -7603.0279    252.74298    252.74298    23919.611    23919.611    2946.7611    2946.7611 
   28000   -7541.0018   -7541.0018   -7605.6757   -7605.6757    250.29486    250.29486    23900.524    23900.524    4513.6315    4513.6315 
Loop time of 42.8129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.018 ns/day, 11.892 hours/ns, 23.357 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    | 42.26      | 42.26      | 42.26      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12389    | 0.12389    | 0.12389    |   0.0 |  0.29
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.36351    | 0.36351    | 0.36351    |   0.0 |  0.85
Other   |            | 0.0658     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5405.00 ave        5405 max        5405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136140.0 ave      136140 max      136140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136140
Ave neighs/atom = 68.070000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.093458078852, Press = 0.792564663298261
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   -7541.0018   -7541.0018   -7605.6757   -7605.6757    250.29486    250.29486    23900.524    23900.524    4513.6315    4513.6315 
   29000   -7539.7559   -7539.7559   -7604.3373   -7604.3373    249.93692    249.93692    23924.578    23924.578    2401.7337    2401.7337 
Loop time of 47.1271 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.833 ns/day, 13.091 hours/ns, 21.219 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    | 46.528     | 46.528     | 46.528     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13394    | 0.13394    | 0.13394    |   0.0 |  0.28
Output  | 0.00019028 | 0.00019028 | 0.00019028 |   0.0 |  0.00
Modify  | 0.39929    | 0.39929    | 0.39929    |   0.0 |  0.85
Other   |            | 0.06608    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136138.0 ave      136138 max      136138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136138
Ave neighs/atom = 68.069000
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 = 253.055520023668, Press = 0.596158078216044
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   -7539.7559   -7539.7559   -7604.3373   -7604.3373    249.93692    249.93692    23924.578    23924.578    2401.7337    2401.7337 
   30000   -7540.5022   -7540.5022   -7603.5805   -7603.5805    244.11933    244.11933    23963.382    23963.382   -507.24526   -507.24526 
Loop time of 52.2593 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.653 ns/day, 14.516 hours/ns, 19.135 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    | 51.603     | 51.603     | 51.603     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14512    | 0.14512    | 0.14512    |   0.0 |  0.28
Output  | 0.00023539 | 0.00023539 | 0.00023539 |   0.0 |  0.00
Modify  | 0.44477    | 0.44477    | 0.44477    |   0.0 |  0.85
Other   |            | 0.06611    |            |       |  0.13

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:        136141.0 ave      136141 max      136141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136141
Ave neighs/atom = 68.070500
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 = 253.033899195143, Press = 0.31321483139136
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   -7540.5022   -7540.5022   -7603.5805   -7603.5805    244.11933    244.11933    23963.382    23963.382   -507.24526   -507.24526 
   31000    -7536.471    -7536.471   -7605.5831   -7605.5831     267.4712     267.4712    23962.523    23962.523   -553.38677   -553.38677 
Loop time of 48.1726 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.794 ns/day, 13.381 hours/ns, 20.759 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    | 47.564     | 47.564     | 47.564     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13556    | 0.13556    | 0.13556    |   0.0 |  0.28
Output  | 0.00015459 | 0.00015459 | 0.00015459 |   0.0 |  0.00
Modify  | 0.40759    | 0.40759    | 0.40759    |   0.0 |  0.85
Other   |            | 0.06564    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136128.0 ave      136128 max      136128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136128
Ave neighs/atom = 68.064000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075679569128, Press = 0.66818507562758
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    -7536.471    -7536.471   -7605.5831   -7605.5831     267.4712     267.4712    23962.523    23962.523   -553.38677   -553.38677 
   32000   -7539.5194   -7539.5194   -7606.7227   -7606.7227    260.08358    260.08358    23952.809    23952.809    231.02715    231.02715 
Loop time of 50.7141 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.704 ns/day, 14.087 hours/ns, 19.718 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.052     | 50.052     | 50.052     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14488    | 0.14488    | 0.14488    |   0.0 |  0.29
Output  | 0.00021252 | 0.00021252 | 0.00021252 |   0.0 |  0.00
Modify  | 0.44865    | 0.44865    | 0.44865    |   0.0 |  0.88
Other   |            | 0.06786    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136108.0 ave      136108 max      136108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136108
Ave neighs/atom = 68.054000
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 = 253.181056501981, Press = 1.28906902329236
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   -7539.5194   -7539.5194   -7606.7227   -7606.7227    260.08358    260.08358    23952.809    23952.809    231.02715    231.02715 
   33000   -7538.3579   -7538.3579   -7606.3948   -7606.3948    263.30966    263.30966    23931.992    23931.992    1611.1658    1611.1658 
Loop time of 51.4432 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.290 hours/ns, 19.439 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    | 50.787     | 50.787     | 50.787     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14416    | 0.14416    | 0.14416    |   0.0 |  0.28
Output  | 0.00019519 | 0.00019519 | 0.00019519 |   0.0 |  0.00
Modify  | 0.44418    | 0.44418    | 0.44418    |   0.0 |  0.86
Other   |            | 0.06752    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136131.0 ave      136131 max      136131 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136131
Ave neighs/atom = 68.065500
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 = 253.168458216616, Press = 0.503906861123731
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   -7538.3579   -7538.3579   -7606.3948   -7606.3948    263.30966    263.30966    23931.992    23931.992    1611.1658    1611.1658 
   34000   -7540.5185   -7540.5185   -7606.0818   -7606.0818    253.73657    253.73657    23934.476    23934.476    1265.6753    1265.6753 
Loop time of 49.55 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.744 ns/day, 13.764 hours/ns, 20.182 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    | 48.899     | 48.899     | 48.899     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.29
Output  | 0.00018738 | 0.00018738 | 0.00018738 |   0.0 |  0.00
Modify  | 0.44063    | 0.44063    | 0.44063    |   0.0 |  0.89
Other   |            | 0.06688    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5404.00 ave        5404 max        5404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136102.0 ave      136102 max      136102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136102
Ave neighs/atom = 68.051000
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 = 253.176542284099, Press = -1.33656539233491
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   -7540.5185   -7540.5185   -7606.0818   -7606.0818    253.73657    253.73657    23934.476    23934.476    1265.6753    1265.6753 
   35000    -7541.519    -7541.519   -7605.8564   -7605.8564    248.99218    248.99218    23940.528    23940.528    887.96102    887.96102 
Loop time of 50.1732 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.722 ns/day, 13.937 hours/ns, 19.931 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    | 49.508     | 49.508     | 49.508     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14831    | 0.14831    | 0.14831    |   0.0 |  0.30
Output  | 0.00024746 | 0.00024746 | 0.00024746 |   0.0 |  0.00
Modify  | 0.45067    | 0.45067    | 0.45067    |   0.0 |  0.90
Other   |            | 0.06628    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136104.0 ave      136104 max      136104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136104
Ave neighs/atom = 68.052000
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 = 253.184409634972, Press = -1.59981593486859
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    -7541.519    -7541.519   -7605.8564   -7605.8564    248.99218    248.99218    23940.528    23940.528    887.96102    887.96102 
   36000   -7538.5911   -7538.5911   -7605.3846   -7605.3846    258.49802    258.49802    23960.152    23960.152   -235.74955   -235.74955 
Loop time of 50.6899 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.704 ns/day, 14.081 hours/ns, 19.728 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    | 50.036     | 50.036     | 50.036     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14523    | 0.14523    | 0.14523    |   0.0 |  0.29
Output  | 0.00019243 | 0.00019243 | 0.00019243 |   0.0 |  0.00
Modify  | 0.44265    | 0.44265    | 0.44265    |   0.0 |  0.87
Other   |            | 0.06564    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5401.00 ave        5401 max        5401 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136090.0 ave      136090 max      136090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136090
Ave neighs/atom = 68.045000
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 = 253.18263443992, Press = -1.42296279305974
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   -7538.5911   -7538.5911   -7605.3846   -7605.3846    258.49802    258.49802    23960.152    23960.152   -235.74955   -235.74955 
   37000    -7543.431    -7543.431   -7606.6557   -7606.6557    244.68599    244.68599    23948.252    23948.252    519.31693    519.31693 
Loop time of 50.6498 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.706 ns/day, 14.069 hours/ns, 19.743 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.989     | 49.989     | 49.989     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14629    | 0.14629    | 0.14629    |   0.0 |  0.29
Output  | 0.00024614 | 0.00024614 | 0.00024614 |   0.0 |  0.00
Modify  | 0.449      | 0.449      | 0.449      |   0.0 |  0.89
Other   |            | 0.06557    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136127.0 ave      136127 max      136127 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136127
Ave neighs/atom = 68.063500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.125381097782, Press = -3.26506308466987
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    -7543.431    -7543.431   -7606.6557   -7606.6557    244.68599    244.68599    23948.252    23948.252    519.31693    519.31693 
   38000   -7539.1973   -7539.1973   -7604.0357   -7604.0357    250.93142    250.93142    23953.172    23953.172    523.52771    523.52771 
Loop time of 46.3082 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.863 hours/ns, 21.594 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    | 45.708     | 45.708     | 45.708     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13463    | 0.13463    | 0.13463    |   0.0 |  0.29
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.39901    | 0.39901    | 0.39901    |   0.0 |  0.86
Other   |            | 0.06641    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5406.00 ave        5406 max        5406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136084.0 ave      136084 max      136084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136084
Ave neighs/atom = 68.042000
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 = 253.102111271196, Press = -1.28069695234282
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   -7539.1973   -7539.1973   -7604.0357   -7604.0357    250.93142    250.93142    23953.172    23953.172    523.52771    523.52771 
   39000    -7536.032    -7536.032   -7603.6742   -7603.6742    261.78244    261.78244    23977.327    23977.327    -1373.126    -1373.126 
Loop time of 46.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.888 hours/ns, 21.553 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    | 45.853     | 45.853     | 45.853     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12607    | 0.12607    | 0.12607    |   0.0 |  0.27
Output  | 0.00015588 | 0.00015588 | 0.00015588 |   0.0 |  0.00
Modify  | 0.35825    | 0.35825    | 0.35825    |   0.0 |  0.77
Other   |            | 0.06044    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5409.00 ave        5409 max        5409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136116.0 ave      136116 max      136116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136116
Ave neighs/atom = 68.058000
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 = 253.135774072158, Press = -0.356926710420906
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    -7536.032    -7536.032   -7603.6742   -7603.6742    261.78244    261.78244    23977.327    23977.327    -1373.126    -1373.126 
   40000   -7541.7649   -7541.7649   -7606.0634   -7606.0634    248.84175    248.84175    23974.449    23974.449   -1601.6877   -1601.6877 
Loop time of 46.4554 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.904 hours/ns, 21.526 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    | 45.909     | 45.909     | 45.909     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.27
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.35881    | 0.35881    | 0.35881    |   0.0 |  0.77
Other   |            | 0.06055    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5421.00 ave        5421 max        5421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136098.0 ave      136098 max      136098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136098
Ave neighs/atom = 68.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23954.6460976432

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0