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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.003 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-XXXXXXqwNLZp/FeCr_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXqwNLZp/FeCr_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

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

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_237089298463_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8116.3885   -8116.3885   -8202.4715   -8202.4715       333.15       333.15    23541.376    23541.376    3905.7411    3905.7411 
    1000   -8030.2922   -8030.2922   -8117.8395   -8117.8395    338.81696    338.81696    23647.304    23647.304   -3529.1022   -3529.1022 
Loop time of 41.1321 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.101 ns/day, 11.426 hours/ns, 24.312 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    | 40.577     | 40.577     | 40.577     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.31
Output  | 0.00020148 | 0.00020148 | 0.00020148 |   0.0 |  0.00
Modify  | 0.3613     | 0.3613     | 0.3613     |   0.0 |  0.88
Other   |            | 0.06551    |            |       |  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   -8030.2922   -8030.2922   -8117.8395   -8117.8395    338.81696    338.81696    23647.304    23647.304   -3529.1022   -3529.1022 
    2000   -8027.1946   -8027.1946   -8118.8771   -8118.8771    354.82075    354.82075    23584.238    23584.238    2682.2641    2682.2641 
Loop time of 41.0573 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.104 ns/day, 11.405 hours/ns, 24.356 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    | 40.511     | 40.511     | 40.511     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.31
Output  | 0.00018676 | 0.00018676 | 0.00018676 |   0.0 |  0.00
Modify  | 0.35328    | 0.35328    | 0.35328    |   0.0 |  0.86
Other   |            | 0.06683    |            |       |  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:        137213.0 ave      137213 max      137213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137213
Ave neighs/atom = 68.606500
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   -8027.1946   -8027.1946   -8118.8771   -8118.8771    354.82075    354.82075    23584.238    23584.238    2682.2641    2682.2641 
    3000   -8032.1481   -8032.1481   -8111.0776   -8111.0776    305.46536    305.46536    23661.417    23661.417   -4913.9403   -4913.9403 
Loop time of 41.0885 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 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    | 40.549     | 40.549     | 40.549     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1245     | 0.1245     | 0.1245     |   0.0 |  0.30
Output  | 0.00018572 | 0.00018572 | 0.00018572 |   0.0 |  0.00
Modify  | 0.34928    | 0.34928    | 0.34928    |   0.0 |  0.85
Other   |            | 0.06513    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137231.0 ave      137231 max      137231 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137231
Ave neighs/atom = 68.615500
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   -8032.1481   -8032.1481   -8111.0776   -8111.0776    305.46536    305.46536    23661.417    23661.417   -4913.9403   -4913.9403 
    4000    -8027.208    -8027.208   -8115.3532   -8115.3532    341.13106    341.13106    23573.979    23573.979    3433.1795    3433.1795 
Loop time of 41.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.085 ns/day, 11.509 hours/ns, 24.135 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    | 40.893     | 40.893     | 40.893     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12363    | 0.12363    | 0.12363    |   0.0 |  0.30
Output  | 0.0001871  | 0.0001871  | 0.0001871  |   0.0 |  0.00
Modify  | 0.35156    | 0.35156    | 0.35156    |   0.0 |  0.85
Other   |            | 0.06514    |            |       |  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:        137405.0 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.702500
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    -8027.208    -8027.208   -8115.3532   -8115.3532    341.13106    341.13106    23573.979    23573.979    3433.1795    3433.1795 
    5000   -8031.5722   -8031.5722   -8115.1407   -8115.1407    323.41865    323.41865    23613.777    23613.777   -175.47069   -175.47069 
Loop time of 40.7851 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.118 ns/day, 11.329 hours/ns, 24.519 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    | 40.249     | 40.249     | 40.249     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12361    | 0.12361    | 0.12361    |   0.0 |  0.30
Output  | 0.00015505 | 0.00015505 | 0.00015505 |   0.0 |  0.00
Modify  | 0.34756    | 0.34756    | 0.34756    |   0.0 |  0.85
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:        5435.00 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137610.0 ave      137610 max      137610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137610
Ave neighs/atom = 68.805000
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 = 323.033986454526, Press = 814.904057984792
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   -8031.5722   -8031.5722   -8115.1407   -8115.1407    323.41865    323.41865    23613.777    23613.777   -175.47069   -175.47069 
    6000   -8029.5122   -8029.5122   -8117.7911   -8117.7911    341.64844    341.64844    23612.969    23612.969    21.925983    21.925983 
Loop time of 42.0326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.676 hours/ns, 23.791 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.46      | 41.46      | 41.46      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12699    | 0.12699    | 0.12699    |   0.0 |  0.30
Output  | 0.0002043  | 0.0002043  | 0.0002043  |   0.0 |  0.00
Modify  | 0.37931    | 0.37931    | 0.37931    |   0.0 |  0.90
Other   |            | 0.06605    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137394.0 ave      137394 max      137394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137394
Ave neighs/atom = 68.697000
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 = 332.557736792243, Press = 25.2943688151304
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   -8029.5122   -8029.5122   -8117.7911   -8117.7911    341.64844    341.64844    23612.969    23612.969    21.925983    21.925983 
    7000   -8030.2009   -8030.2009   -8123.9461   -8123.9461    362.80345    362.80345    23596.755    23596.755    1413.0733    1413.0733 
Loop time of 41.5804 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.550 hours/ns, 24.050 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.016     | 41.016     | 41.016     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12564    | 0.12564    | 0.12564    |   0.0 |  0.30
Output  | 0.0001541  | 0.0001541  | 0.0001541  |   0.0 |  0.00
Modify  | 0.37299    | 0.37299    | 0.37299    |   0.0 |  0.90
Other   |            | 0.0655     |            |       |  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:        137197.0 ave      137197 max      137197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137197
Ave neighs/atom = 68.598500
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 = 331.046908459458, Press = 23.6636226443466
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   -8030.2009   -8030.2009   -8123.9461   -8123.9461    362.80345    362.80345    23596.755    23596.755    1413.0733    1413.0733 
    8000   -8030.8779   -8030.8779   -8118.1781   -8118.1781    337.86101    337.86101    23676.542    23676.542   -6062.2934   -6062.2934 
Loop time of 43.3684 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.992 ns/day, 12.047 hours/ns, 23.058 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.768     | 42.768     | 42.768     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13288    | 0.13288    | 0.13288    |   0.0 |  0.31
Output  | 0.00015496 | 0.00015496 | 0.00015496 |   0.0 |  0.00
Modify  | 0.40109    | 0.40109    | 0.40109    |   0.0 |  0.92
Other   |            | 0.06673    |            |       |  0.15

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:        137098.0 ave      137098 max      137098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137098
Ave neighs/atom = 68.549000
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 = 331.49129709797, Press = 13.0986259500988
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   -8030.8779   -8030.8779   -8118.1781   -8118.1781    337.86101    337.86101    23676.542    23676.542   -6062.2934   -6062.2934 
    9000   -8028.7135   -8028.7135   -8113.8945   -8113.8945    329.65903    329.65903    23567.007    23567.007    4017.2961    4017.2961 
Loop time of 43.3754 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.992 ns/day, 12.049 hours/ns, 23.055 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.775     | 42.775     | 42.775     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13284    | 0.13284    | 0.13284    |   0.0 |  0.31
Output  | 0.00015216 | 0.00015216 | 0.00015216 |   0.0 |  0.00
Modify  | 0.40045    | 0.40045    | 0.40045    |   0.0 |  0.92
Other   |            | 0.0671     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137041.0 ave      137041 max      137041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137041
Ave neighs/atom = 68.520500
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 = 331.695949539135, Press = 0.0446398816939109
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   -8028.7135   -8028.7135   -8113.8945   -8113.8945    329.65903    329.65903    23567.007    23567.007    4017.2961    4017.2961 
   10000   -8034.2389   -8034.2389   -8115.3536   -8115.3536    313.92212    313.92212    23635.956    23635.956   -2493.2839   -2493.2839 
Loop time of 42.6785 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.091     | 42.091     | 42.091     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12946    | 0.12946    | 0.12946    |   0.0 |  0.30
Output  | 0.00015991 | 0.00015991 | 0.00015991 |   0.0 |  0.00
Modify  | 0.39155    | 0.39155    | 0.39155    |   0.0 |  0.92
Other   |            | 0.0665     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137478.0 ave      137478 max      137478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137478
Ave neighs/atom = 68.739000
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 = 331.879577775531, Press = 12.910465702218
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   -8034.2389   -8034.2389   -8115.3536   -8115.3536    313.92212    313.92212    23635.956    23635.956   -2493.2839   -2493.2839 
   11000     -8028.93     -8028.93   -8119.4149   -8119.4149    350.18578    350.18578    23597.146    23597.146    1590.4815    1590.4815 
Loop time of 43.2341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.998 ns/day, 12.009 hours/ns, 23.130 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.636     | 42.636     | 42.636     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13174    | 0.13174    | 0.13174    |   0.0 |  0.30
Output  | 0.00020152 | 0.00020152 | 0.00020152 |   0.0 |  0.00
Modify  | 0.39872    | 0.39872    | 0.39872    |   0.0 |  0.92
Other   |            | 0.06714    |            |       |  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:        137256.0 ave      137256 max      137256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137256
Ave neighs/atom = 68.628000
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 = 331.608320610859, Press = 2.23233727873776
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     -8028.93     -8028.93   -8119.4149   -8119.4149    350.18578    350.18578    23597.146    23597.146    1590.4815    1590.4815 
   12000   -8032.7277   -8032.7277   -8116.7114   -8116.7114     325.0258     325.0258    23626.792    23626.792   -1413.6448   -1413.6448 
Loop time of 42.2842 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.043 ns/day, 11.746 hours/ns, 23.650 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.703     | 41.703     | 41.703     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12804    | 0.12804    | 0.12804    |   0.0 |  0.30
Output  | 0.00015378 | 0.00015378 | 0.00015378 |   0.0 |  0.00
Modify  | 0.38699    | 0.38699    | 0.38699    |   0.0 |  0.92
Other   |            | 0.06611    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137200.0 ave      137200 max      137200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137200
Ave neighs/atom = 68.600000
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 = 331.63438818462, Press = 9.81389984579255
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   -8032.7277   -8032.7277   -8116.7114   -8116.7114     325.0258     325.0258    23626.792    23626.792   -1413.6448   -1413.6448 
   13000    -8029.321    -8029.321   -8115.6286   -8115.6286     334.0196     334.0196    23598.279    23598.279     1262.189     1262.189 
Loop time of 43.076 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.006 ns/day, 11.966 hours/ns, 23.215 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.485     | 42.485     | 42.485     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13098    | 0.13098    | 0.13098    |   0.0 |  0.30
Output  | 0.00019861 | 0.00019861 | 0.00019861 |   0.0 |  0.00
Modify  | 0.39411    | 0.39411    | 0.39411    |   0.0 |  0.91
Other   |            | 0.0657     |            |       |  0.15

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:        137260.0 ave      137260 max      137260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137260
Ave neighs/atom = 68.630000
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 = 331.66521471467, Press = 1.26286769178856
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    -8029.321    -8029.321   -8115.6286   -8115.6286     334.0196     334.0196    23598.279    23598.279     1262.189     1262.189 
   14000   -8031.5688   -8031.5688   -8114.4233   -8114.4233    320.65518    320.65518    23631.091    23631.091   -1630.5207   -1630.5207 
Loop time of 43.1667 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.991 hours/ns, 23.166 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.572     | 42.572     | 42.572     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13143    | 0.13143    | 0.13143    |   0.0 |  0.30
Output  | 0.00019144 | 0.00019144 | 0.00019144 |   0.0 |  0.00
Modify  | 0.39752    | 0.39752    | 0.39752    |   0.0 |  0.92
Other   |            | 0.0656     |            |       |  0.15

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:        137347.0 ave      137347 max      137347 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137347
Ave neighs/atom = 68.673500
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 = 331.933655109572, Press = 12.8586202761687
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   -8031.5688   -8031.5688   -8114.4233   -8114.4233    320.65518    320.65518    23631.091    23631.091   -1630.5207   -1630.5207 
   15000   -8030.6048   -8030.6048   -8115.3376   -8115.3376    327.92467    327.92467    23608.512    23608.512    371.87066    371.87066 
Loop time of 43.3282 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.994 ns/day, 12.036 hours/ns, 23.080 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.73      | 42.73      | 42.73      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13221    | 0.13221    | 0.13221    |   0.0 |  0.31
Output  | 0.00019041 | 0.00019041 | 0.00019041 |   0.0 |  0.00
Modify  | 0.40036    | 0.40036    | 0.40036    |   0.0 |  0.92
Other   |            | 0.06573    |            |       |  0.15

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:        137337.0 ave      137337 max      137337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137337
Ave neighs/atom = 68.668500
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 = 331.970694725111, Press = -4.82849644826011
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   -8030.6048   -8030.6048   -8115.3376   -8115.3376    327.92467    327.92467    23608.512    23608.512    371.87066    371.87066 
   16000   -8029.9061   -8029.9061   -8114.5269   -8114.5269    327.49123    327.49123    23607.865    23607.865    352.01274    352.01274 
Loop time of 42.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.774 hours/ns, 23.593 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    | 41.804     | 41.804     | 41.804     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12959    | 0.12959    | 0.12959    |   0.0 |  0.31
Output  | 0.00015229 | 0.00015229 | 0.00015229 |   0.0 |  0.00
Modify  | 0.38711    | 0.38711    | 0.38711    |   0.0 |  0.91
Other   |            | 0.06557    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137277.0 ave      137277 max      137277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137277
Ave neighs/atom = 68.638500
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 = 332.017451398188, Press = 9.61194080236726
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   -8029.9061   -8029.9061   -8114.5269   -8114.5269    327.49123    327.49123    23607.865    23607.865    352.01274    352.01274 
   17000   -8028.8354   -8028.8354   -8117.1202   -8117.1202    341.67116    341.67116    23628.157    23628.157    -1214.539    -1214.539 
Loop time of 42.7504 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.021 ns/day, 11.875 hours/ns, 23.392 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.163     | 42.163     | 42.163     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12997    | 0.12997    | 0.12997    |   0.0 |  0.30
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.39208    | 0.39208    | 0.39208    |   0.0 |  0.92
Other   |            | 0.06572    |            |       |  0.15

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:        137372.0 ave      137372 max      137372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137372
Ave neighs/atom = 68.686000
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 = 331.868563167369, Press = 1.51516452452677
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   -8028.8354   -8028.8354   -8117.1202   -8117.1202    341.67116    341.67116    23628.157    23628.157    -1214.539    -1214.539 
   18000   -8032.5512   -8032.5512   -8121.5443   -8121.5443    344.41244    344.41244    23598.654    23598.654     1174.054     1174.054 
Loop time of 43.0061 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.009 ns/day, 11.946 hours/ns, 23.253 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.415     | 42.415     | 42.415     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13085    | 0.13085    | 0.13085    |   0.0 |  0.30
Output  | 0.00019113 | 0.00019113 | 0.00019113 |   0.0 |  0.00
Modify  | 0.39444    | 0.39444    | 0.39444    |   0.0 |  0.92
Other   |            | 0.06573    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137186.0 ave      137186 max      137186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137186
Ave neighs/atom = 68.593000
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 = 331.848930302715, Press = 3.49292055757548
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   -8032.5512   -8032.5512   -8121.5443   -8121.5443    344.41244    344.41244    23598.654    23598.654     1174.054     1174.054 
   19000   -8029.2622   -8029.2622   -8113.8415   -8113.8415    327.33068    327.33068    23630.142    23630.142    -1654.002    -1654.002 
Loop time of 42.6315 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.027 ns/day, 11.842 hours/ns, 23.457 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.047     | 42.047     | 42.047     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12952    | 0.12952    | 0.12952    |   0.0 |  0.30
Output  | 0.0001955  | 0.0001955  | 0.0001955  |   0.0 |  0.00
Modify  | 0.38989    | 0.38989    | 0.38989    |   0.0 |  0.91
Other   |            | 0.06513    |            |       |  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:        137125.0 ave      137125 max      137125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137125
Ave neighs/atom = 68.562500
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 = 331.722249044532, Press = 4.36376479830348
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   -8029.2622   -8029.2622   -8113.8415   -8113.8415    327.33068    327.33068    23630.142    23630.142    -1654.002    -1654.002 
   20000     -8031.28     -8031.28   -8118.4512   -8118.4512     337.3615     337.3615    23597.882    23597.882    1196.3121    1196.3121 
Loop time of 42.4959 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.033 ns/day, 11.804 hours/ns, 23.532 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.915     | 41.915     | 41.915     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1291     | 0.1291     | 0.1291     |   0.0 |  0.30
Output  | 0.00019516 | 0.00019516 | 0.00019516 |   0.0 |  0.00
Modify  | 0.38611    | 0.38611    | 0.38611    |   0.0 |  0.91
Other   |            | 0.06516    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5415.00 ave        5415 max        5415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137298.0 ave      137298 max      137298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137298
Ave neighs/atom = 68.649000
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 = 331.774597226072, Press = 1.41218882701356
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     -8031.28     -8031.28   -8118.4512   -8118.4512     337.3615     337.3615    23597.882    23597.882    1196.3121    1196.3121 
   21000   -8028.1915   -8028.1915   -8113.4611   -8113.4611    330.00228    330.00228    23634.281    23634.281    -2022.576    -2022.576 
Loop time of 43.4826 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.887     | 42.887     | 42.887     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13167    | 0.13167    | 0.13167    |   0.0 |  0.30
Output  | 0.0002001  | 0.0002001  | 0.0002001  |   0.0 |  0.00
Modify  | 0.39803    | 0.39803    | 0.39803    |   0.0 |  0.92
Other   |            | 0.06551    |            |       |  0.15

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:        137224.0 ave      137224 max      137224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137224
Ave neighs/atom = 68.612000
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 = 331.662878043937, Press = 5.14964138713649
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   -8028.1915   -8028.1915   -8113.4611   -8113.4611    330.00228    330.00228    23634.281    23634.281    -2022.576    -2022.576 
   22000   -8030.6254   -8030.6254    -8120.429    -8120.429     347.5494     347.5494    23571.494    23571.494    3853.1408    3853.1408 
Loop time of 42.0477 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.055 ns/day, 11.680 hours/ns, 23.782 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.477     | 41.477     | 41.477     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.30
Output  | 0.00020158 | 0.00020158 | 0.00020158 |   0.0 |  0.00
Modify  | 0.37863    | 0.37863    | 0.37863    |   0.0 |  0.90
Other   |            | 0.06478    |            |       |  0.15

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:        137405.0 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.702500
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 = 331.830151144848, Press = -3.05136086137975
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   -8030.6254   -8030.6254    -8120.429    -8120.429     347.5494     347.5494    23571.494    23571.494    3853.1408    3853.1408 
   23000   -8026.4515   -8026.4515   -8114.2459   -8114.2459    339.77338    339.77338    23629.675    23629.675   -1441.2491   -1441.2491 
Loop time of 42.7541 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.168     | 42.168     | 42.168     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13007    | 0.13007    | 0.13007    |   0.0 |  0.30
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.39056    | 0.39056    | 0.39056    |   0.0 |  0.91
Other   |            | 0.06577    |            |       |  0.15

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:        137367.0 ave      137367 max      137367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137367
Ave neighs/atom = 68.683500
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 = 332.050004262268, Press = 7.05589572792623
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   -8026.4515   -8026.4515   -8114.2459   -8114.2459    339.77338    339.77338    23629.675    23629.675   -1441.2491   -1441.2491 
   24000    -8028.182    -8028.182   -8110.4523   -8110.4523    318.39492    318.39492     23604.67     23604.67    711.72226    711.72226 
Loop time of 43.1137 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.004 ns/day, 11.976 hours/ns, 23.194 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.52      | 42.52      | 42.52      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13037    | 0.13037    | 0.13037    |   0.0 |  0.30
Output  | 0.00015441 | 0.00015441 | 0.00015441 |   0.0 |  0.00
Modify  | 0.39704    | 0.39704    | 0.39704    |   0.0 |  0.92
Other   |            | 0.06575    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5408.00 ave        5408 max        5408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137355.0 ave      137355 max      137355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137355
Ave neighs/atom = 68.677500
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 = 332.03378363617, Press = 0.237494007761178
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    -8028.182    -8028.182   -8110.4523   -8110.4523    318.39492    318.39492     23604.67     23604.67    711.72226    711.72226 
   25000   -8028.0445   -8028.0445   -8116.3457   -8116.3457    341.73445    341.73445    23616.815    23616.815   -285.05798   -285.05798 
Loop time of 41.9081 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.641 hours/ns, 23.862 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.336     | 41.336     | 41.336     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12646    | 0.12646    | 0.12646    |   0.0 |  0.30
Output  | 0.0001546  | 0.0001546  | 0.0001546  |   0.0 |  0.00
Modify  | 0.3801     | 0.3801     | 0.3801     |   0.0 |  0.91
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:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137373.0 ave      137373 max      137373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137373
Ave neighs/atom = 68.686500
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 = 331.990121322657, Press = 3.9566979860493
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   -8028.0445   -8028.0445   -8116.3457   -8116.3457    341.73445    341.73445    23616.815    23616.815   -285.05798   -285.05798 
   26000   -8031.9841   -8031.9841   -8116.2776   -8116.2776    326.22439    326.22439     23602.82     23602.82    685.12709    685.12709 
Loop time of 43.1386 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.003 ns/day, 11.983 hours/ns, 23.181 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.54      | 42.54      | 42.54      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13174    | 0.13174    | 0.13174    |   0.0 |  0.31
Output  | 0.00019889 | 0.00019889 | 0.00019889 |   0.0 |  0.00
Modify  | 0.40004    | 0.40004    | 0.40004    |   0.0 |  0.93
Other   |            | 0.06618    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5420.00 ave        5420 max        5420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137329.0 ave      137329 max      137329 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137329
Ave neighs/atom = 68.664500
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 = 331.880433515279, Press = 0.388447666835232
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   -8031.9841   -8031.9841   -8116.2776   -8116.2776    326.22439    326.22439     23602.82     23602.82    685.12709    685.12709 
   27000    -8029.884    -8029.884   -8115.9536   -8115.9536    333.09813    333.09813    23619.253    23619.253   -884.59545   -884.59545 
Loop time of 42.0348 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.462     | 41.462     | 41.462     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.30
Output  | 0.00015533 | 0.00015533 | 0.00015533 |   0.0 |  0.00
Modify  | 0.37896    | 0.37896    | 0.37896    |   0.0 |  0.90
Other   |            | 0.06575    |            |       |  0.16

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:        137298.0 ave      137298 max      137298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137298
Ave neighs/atom = 68.649000
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 = 331.88632690232, Press = 5.07143512198765
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    -8029.884    -8029.884   -8115.9536   -8115.9536    333.09813    333.09813    23619.253    23619.253   -884.59545   -884.59545 
   28000   -8027.5655   -8027.5655   -8118.6137   -8118.6137      352.366      352.366    23618.017    23618.017   -247.87089   -247.87089 
Loop time of 42.4911 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.033 ns/day, 11.803 hours/ns, 23.534 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.911     | 41.911     | 41.911     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12816    | 0.12816    | 0.12816    |   0.0 |  0.30
Output  | 0.00015519 | 0.00015519 | 0.00015519 |   0.0 |  0.00
Modify  | 0.3862     | 0.3862     | 0.3862     |   0.0 |  0.91
Other   |            | 0.06527    |            |       |  0.15

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:        137398.0 ave      137398 max      137398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137398
Ave neighs/atom = 68.699000
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 = 331.933846293734, Press = -2.26072511626196
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   -8027.5655   -8027.5655   -8118.6137   -8118.6137      352.366      352.366    23618.017    23618.017   -247.87089   -247.87089 
   29000    -8030.228    -8030.228   -8117.4433   -8117.4433    337.53239    337.53239    23598.099    23598.099    1400.1103    1400.1103 
Loop time of 42.2877 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.043 ns/day, 11.747 hours/ns, 23.648 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.716     | 41.716     | 41.716     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12653    | 0.12653    | 0.12653    |   0.0 |  0.30
Output  | 0.00015552 | 0.00015552 | 0.00015552 |   0.0 |  0.00
Modify  | 0.37962    | 0.37962    | 0.37962    |   0.0 |  0.90
Other   |            | 0.06581    |            |       |  0.16

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:        137182.0 ave      137182 max      137182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137182
Ave neighs/atom = 68.591000
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 = 332.032008120366, Press = 4.36453077359944
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    -8030.228    -8030.228   -8117.4433   -8117.4433    337.53239    337.53239    23598.099    23598.099    1400.1103    1400.1103 
   30000    -8025.286    -8025.286   -8115.6627   -8115.6627    349.76698    349.76698    23636.333    23636.333   -1965.0849   -1965.0849 
Loop time of 42.7598 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.177     | 42.177     | 42.177     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12994    | 0.12994    | 0.12994    |   0.0 |  0.30
Output  | 0.000156   | 0.000156   | 0.000156   |   0.0 |  0.00
Modify  | 0.38724    | 0.38724    | 0.38724    |   0.0 |  0.91
Other   |            | 0.06571    |            |       |  0.15

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:        137252.0 ave      137252 max      137252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137252
Ave neighs/atom = 68.626000
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 = 332.183290493402, Press = 0.291109441040716
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    -8025.286    -8025.286   -8115.6627   -8115.6627    349.76698    349.76698    23636.333    23636.333   -1965.0849   -1965.0849 
   31000   -8030.7058   -8030.7058   -8116.9611   -8116.9611    333.81682    333.81682    23584.507    23584.507    2437.4844    2437.4844 
Loop time of 42.5795 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.029 ns/day, 11.828 hours/ns, 23.485 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.997     | 41.997     | 41.997     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.30
Output  | 0.00020156 | 0.00020156 | 0.00020156 |   0.0 |  0.00
Modify  | 0.38724    | 0.38724    | 0.38724    |   0.0 |  0.91
Other   |            | 0.06615    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5410.00 ave        5410 max        5410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137283.0 ave      137283 max      137283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137283
Ave neighs/atom = 68.641500
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 = 332.299671212267, Press = 1.4787251686661
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   -8030.7058   -8030.7058   -8116.9611   -8116.9611    333.81682    333.81682    23584.507    23584.507    2437.4844    2437.4844 
   32000   -8027.2581   -8027.2581   -8113.1787   -8113.1787    332.52165    332.52165    23666.703    23666.703    -4806.052    -4806.052 
Loop time of 42.8161 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.018 ns/day, 11.893 hours/ns, 23.356 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.229     | 42.229     | 42.229     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13034    | 0.13034    | 0.13034    |   0.0 |  0.30
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.39089    | 0.39089    | 0.39089    |   0.0 |  0.91
Other   |            | 0.06552    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137450.0 ave      137450 max      137450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137450
Ave neighs/atom = 68.725000
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 = 332.417751892663, Press = 3.48560546861545
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   -8027.2581   -8027.2581   -8113.1787   -8113.1787    332.52165    332.52165    23666.703    23666.703    -4806.052    -4806.052 
   33000   -8029.8315   -8029.8315   -8114.4916   -8114.4916    327.64332    327.64332    23584.199    23584.199    2522.0834    2522.0834 
Loop time of 42.4929 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.033 ns/day, 11.804 hours/ns, 23.533 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.913     | 41.913     | 41.913     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.30
Output  | 0.00015346 | 0.00015346 | 0.00015346 |   0.0 |  0.00
Modify  | 0.38582    | 0.38582    | 0.38582    |   0.0 |  0.91
Other   |            | 0.06486    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5416.00 ave        5416 max        5416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137197.0 ave      137197 max      137197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137197
Ave neighs/atom = 68.598500
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 = 332.435690708699, Press = -0.876433756787116
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   -8029.8315   -8029.8315   -8114.4916   -8114.4916    327.64332    327.64332    23584.199    23584.199    2522.0834    2522.0834 
   34000   -8032.1472   -8032.1472    -8119.443    -8119.443    337.84366    337.84366     23620.54     23620.54   -631.63007   -631.63007 
Loop time of 42.6357 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.026 ns/day, 11.843 hours/ns, 23.455 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    | 42.051     | 42.051     | 42.051     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12944    | 0.12944    | 0.12944    |   0.0 |  0.30
Output  | 0.00015336 | 0.00015336 | 0.00015336 |   0.0 |  0.00
Modify  | 0.38997    | 0.38997    | 0.38997    |   0.0 |  0.91
Other   |            | 0.06531    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137443.0 ave      137443 max      137443 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137443
Ave neighs/atom = 68.721500
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 = 332.444134351865, Press = 3.58051239034404
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   -8032.1472   -8032.1472    -8119.443    -8119.443    337.84366    337.84366     23620.54     23620.54   -631.63007   -631.63007 
   35000   -8028.9119   -8028.9119   -8115.3809   -8115.3809    334.64414    334.64414    23605.268    23605.268    527.74592    527.74592 
Loop time of 42.3182 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.042 ns/day, 11.755 hours/ns, 23.631 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.745     | 41.745     | 41.745     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12826    | 0.12826    | 0.12826    |   0.0 |  0.30
Output  | 0.00015172 | 0.00015172 | 0.00015172 |   0.0 |  0.00
Modify  | 0.37993    | 0.37993    | 0.37993    |   0.0 |  0.90
Other   |            | 0.06529    |            |       |  0.15

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:        137137.0 ave      137137 max      137137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137137
Ave neighs/atom = 68.568500
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 = 332.370858836662, Press = -0.303681329091328
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   -8028.9119   -8028.9119   -8115.3809   -8115.3809    334.64414    334.64414    23605.268    23605.268    527.74592    527.74592 
   36000   -8034.0156   -8034.0156   -8117.6801   -8117.6801    323.79036    323.79036    23617.458    23617.458   -633.12207   -633.12207 
Loop time of 43.0244 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.433     | 42.433     | 42.433     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  0.30
Output  | 0.00018982 | 0.00018982 | 0.00018982 |   0.0 |  0.00
Modify  | 0.39403    | 0.39403    | 0.39403    |   0.0 |  0.92
Other   |            | 0.06641    |            |       |  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:        137339.0 ave      137339 max      137339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137339
Ave neighs/atom = 68.669500
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 = 332.330309197272, Press = 3.96789300414305
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   -8034.0156   -8034.0156   -8117.6801   -8117.6801    323.79036    323.79036    23617.458    23617.458   -633.12207   -633.12207 
   37000   -8027.6308   -8027.6308   -8112.8005   -8112.8005    329.61545    329.61545    23615.748    23615.748   -61.818188   -61.818188 
Loop time of 43.4599 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 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    | 42.856     | 42.856     | 42.856     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13289    | 0.13289    | 0.13289    |   0.0 |  0.31
Output  | 0.00015319 | 0.00015319 | 0.00015319 |   0.0 |  0.00
Modify  | 0.40449    | 0.40449    | 0.40449    |   0.0 |  0.93
Other   |            | 0.06643    |            |       |  0.15

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:        137190.0 ave      137190 max      137190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137190
Ave neighs/atom = 68.595000
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 = 332.300512403164, Press = -0.88382770252143
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   -8027.6308   -8027.6308   -8112.8005   -8112.8005    329.61545    329.61545    23615.748    23615.748   -61.818188   -61.818188 
   38000   -8025.8006   -8025.8006   -8113.9553   -8113.9553    341.16795    341.16795    23607.586    23607.586      697.503      697.503 
Loop time of 41.7405 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.070 ns/day, 11.595 hours/ns, 23.958 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.172     | 41.172     | 41.172     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12599    | 0.12599    | 0.12599    |   0.0 |  0.30
Output  | 0.0001545  | 0.0001545  | 0.0001545  |   0.0 |  0.00
Modify  | 0.37741    | 0.37741    | 0.37741    |   0.0 |  0.90
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:        5425.00 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137332.0 ave      137332 max      137332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137332
Ave neighs/atom = 68.666000
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 = 332.330133255469, Press = 3.47972911065334
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   -8025.8006   -8025.8006   -8113.9553   -8113.9553    341.16795    341.16795    23607.586    23607.586      697.503      697.503 
   39000   -8032.5067   -8032.5067   -8114.1913   -8114.1913    316.12771    316.12771    23625.001    23625.001    -1205.103    -1205.103 
Loop time of 42.6082 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.836 hours/ns, 23.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.027     | 42.027     | 42.027     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.30
Output  | 0.00016949 | 0.00016949 | 0.00016949 |   0.0 |  0.00
Modify  | 0.38725    | 0.38725    | 0.38725    |   0.0 |  0.91
Other   |            | 0.06479    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5416.00 ave        5416 max        5416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137416.0 ave      137416 max      137416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137416
Ave neighs/atom = 68.708000
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 = 332.397955451177, Press = -0.106878056403146
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   -8032.5067   -8032.5067   -8114.1913   -8114.1913    316.12771    316.12771    23625.001    23625.001    -1205.103    -1205.103 
   40000   -8027.8953   -8027.8953   -8114.2859   -8114.2859    334.34066    334.34066     23590.03     23590.03    2035.4926    2035.4926 
Loop time of 42.1418 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.706 hours/ns, 23.729 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    | 41.565     | 41.565     | 41.565     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12824    | 0.12824    | 0.12824    |   0.0 |  0.30
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.38352    | 0.38352    | 0.38352    |   0.0 |  0.91
Other   |            | 0.06478    |            |       |  0.15

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:        137294.0 ave      137294 max      137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647000
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 = 332.436392267157, Press = 2.80322314132432
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   -8027.8953   -8027.8953   -8114.2859   -8114.2859    334.34066    334.34066     23590.03     23590.03    2035.4926    2035.4926 
   41000   -8029.3982   -8029.3982   -8116.0108   -8116.0108    335.19988    335.19988    23658.858    23658.858   -4044.3014   -4044.3014 
Loop time of 42.9113 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.920 hours/ns, 23.304 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.322     | 42.322     | 42.322     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12987    | 0.12987    | 0.12987    |   0.0 |  0.30
Output  | 0.0001551  | 0.0001551  | 0.0001551  |   0.0 |  0.00
Modify  | 0.39281    | 0.39281    | 0.39281    |   0.0 |  0.92
Other   |            | 0.0661     |            |       |  0.15

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:        137405.0 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.702500
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 = 332.501572866448, Press = 0.57332158273808
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   -8029.3982   -8029.3982   -8116.0108   -8116.0108    335.19988    335.19988    23658.858    23658.858   -4044.3014   -4044.3014 
   42000   -8032.5847   -8032.5847   -8118.2401   -8118.2401    331.49516    331.49516    23561.264    23561.264    4504.3838    4504.3838 
Loop time of 41.4601 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.084 ns/day, 11.517 hours/ns, 24.120 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    | 40.895     | 40.895     | 40.895     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12631    | 0.12631    | 0.12631    |   0.0 |  0.30
Output  | 0.00018836 | 0.00018836 | 0.00018836 |   0.0 |  0.00
Modify  | 0.37427    | 0.37427    | 0.37427    |   0.0 |  0.90
Other   |            | 0.06473    |            |       |  0.16

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:        137147.0 ave      137147 max      137147 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137147
Ave neighs/atom = 68.573500
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 = 332.530985394095, Press = 0.975737261987738
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   -8032.5847   -8032.5847   -8118.2401   -8118.2401    331.49516    331.49516    23561.264    23561.264    4504.3838    4504.3838 
   43000   -8028.3891   -8028.3891   -8116.8796   -8116.8796    342.46758    342.46758    23626.177    23626.177   -1078.2312   -1078.2312 
Loop time of 41.1608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.099 ns/day, 11.434 hours/ns, 24.295 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    | 40.601     | 40.601     | 40.601     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.30
Output  | 0.00014822 | 0.00014822 | 0.00014822 |   0.0 |  0.00
Modify  | 0.36925    | 0.36925    | 0.36925    |   0.0 |  0.90
Other   |            | 0.06491    |            |       |  0.16

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:        137408.0 ave      137408 max      137408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137408
Ave neighs/atom = 68.704000
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 = 332.475290739654, Press = 2.1165074939172
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   -8028.3891   -8028.3891   -8116.8796   -8116.8796    342.46758    342.46758    23626.177    23626.177   -1078.2312   -1078.2312 
   44000   -8033.5646   -8033.5646   -8118.2417   -8118.2417    327.70933    327.70933    23603.608    23603.608    494.08463    494.08463 
Loop time of 41.2362 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.454 hours/ns, 24.251 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    | 40.672     | 40.672     | 40.672     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12519    | 0.12519    | 0.12519    |   0.0 |  0.30
Output  | 0.00019032 | 0.00019032 | 0.00019032 |   0.0 |  0.00
Modify  | 0.37235    | 0.37235    | 0.37235    |   0.0 |  0.90
Other   |            | 0.06596    |            |       |  0.16

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:        137190.0 ave      137190 max      137190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137190
Ave neighs/atom = 68.595000
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 = 332.470346425053, Press = 0.204389988303736
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   -8033.5646   -8033.5646   -8118.2417   -8118.2417    327.70933    327.70933    23603.608    23603.608    494.08463    494.08463 
   45000   -8027.4078   -8027.4078   -8116.4049   -8116.4049    344.42794    344.42794    23615.992    23615.992   -299.90307   -299.90307 
Loop time of 43.0192 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.427     | 42.427     | 42.427     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13083    | 0.13083    | 0.13083    |   0.0 |  0.30
Output  | 0.00016725 | 0.00016725 | 0.00016725 |   0.0 |  0.00
Modify  | 0.3942     | 0.3942     | 0.3942     |   0.0 |  0.92
Other   |            | 0.06669    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137291.0 ave      137291 max      137291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137291
Ave neighs/atom = 68.645500
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 = 332.43610085976, Press = 3.04189211076429
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   -8027.4078   -8027.4078   -8116.4049   -8116.4049    344.42794    344.42794    23615.992    23615.992   -299.90307   -299.90307 
   46000    -8030.447    -8030.447   -8111.8408   -8111.8408    315.00264    315.00264    23624.191    23624.191    -987.7325    -987.7325 
Loop time of 42.0249 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.45      | 41.45      | 41.45      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12815    | 0.12815    | 0.12815    |   0.0 |  0.30
Output  | 0.00015427 | 0.00015427 | 0.00015427 |   0.0 |  0.00
Modify  | 0.38155    | 0.38155    | 0.38155    |   0.0 |  0.91
Other   |            | 0.06543    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137296.0 ave      137296 max      137296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137296
Ave neighs/atom = 68.648000
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 = 332.464111648818, Press = -1.02313317222075
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    -8030.447    -8030.447   -8111.8408   -8111.8408    315.00264    315.00264    23624.191    23624.191    -987.7325    -987.7325 
   47000   -8029.5845   -8029.5845   -8115.5941   -8115.5941    332.86603    332.86603    23594.807    23594.807    1743.5928    1743.5928 
Loop time of 41.8963 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.638 hours/ns, 23.868 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.326     | 41.326     | 41.326     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.30
Output  | 0.0001558  | 0.0001558  | 0.0001558  |   0.0 |  0.00
Modify  | 0.37801    | 0.37801    | 0.37801    |   0.0 |  0.90
Other   |            | 0.06489    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5422.00 ave        5422 max        5422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137378.0 ave      137378 max      137378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137378
Ave neighs/atom = 68.689000
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 = 332.499449305883, Press = 3.39273546411216
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   -8029.5845   -8029.5845   -8115.5941   -8115.5941    332.86603    332.86603    23594.807    23594.807    1743.5928    1743.5928 
   48000    -8029.964    -8029.964   -8116.1091   -8116.1091    333.39045    333.39045    23629.281    23629.281   -1395.2098   -1395.2098 
Loop time of 41.6758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.577 hours/ns, 23.995 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    | 41.106     | 41.106     | 41.106     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1275     | 0.1275     | 0.1275     |   0.0 |  0.31
Output  | 0.00020469 | 0.00020469 | 0.00020469 |   0.0 |  0.00
Modify  | 0.37621    | 0.37621    | 0.37621    |   0.0 |  0.90
Other   |            | 0.06567    |            |       |  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:        137311.0 ave      137311 max      137311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137311
Ave neighs/atom = 68.655500
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 = 332.552547588286, Press = 0.146206875362379
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    -8029.964    -8029.964   -8116.1091   -8116.1091    333.39045    333.39045    23629.281    23629.281   -1395.2098   -1395.2098 
   49000   -8025.5239   -8025.5239   -8112.7378   -8112.7378    337.52684    337.52684    23607.762    23607.762    646.73291    646.73291 
Loop time of 42.327 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.041 ns/day, 11.758 hours/ns, 23.626 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.748     | 41.748     | 41.748     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.30
Output  | 0.00015453 | 0.00015453 | 0.00015453 |   0.0 |  0.00
Modify  | 0.38438    | 0.38438    | 0.38438    |   0.0 |  0.91
Other   |            | 0.06584    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137192.0 ave      137192 max      137192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137192
Ave neighs/atom = 68.596000
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 = 332.580524877523, Press = 1.59736253256826
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   -8025.5239   -8025.5239   -8112.7378   -8112.7378    337.52684    337.52684    23607.762    23607.762    646.73291    646.73291 
   50000   -8031.0054   -8031.0054    -8116.501    -8116.501    330.87686    330.87686    23617.223    23617.223   -424.67077   -424.67077 
Loop time of 43.1774 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.001 ns/day, 11.994 hours/ns, 23.160 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.583     | 42.583     | 42.583     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13087    | 0.13087    | 0.13087    |   0.0 |  0.30
Output  | 0.00019081 | 0.00019081 | 0.00019081 |   0.0 |  0.00
Modify  | 0.3981     | 0.3981     | 0.3981     |   0.0 |  0.92
Other   |            | 0.06529    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137328.0 ave      137328 max      137328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137328
Ave neighs/atom = 68.664000
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 = 332.647190218808, Press = 0.933687357530984
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   -8031.0054   -8031.0054    -8116.501    -8116.501    330.87686    330.87686    23617.223    23617.223   -424.67077   -424.67077 
   51000   -8028.2817   -8028.2817   -8114.8752   -8114.8752    335.12589    335.12589     23613.69     23613.69   -64.951488   -64.951488 
Loop time of 41.1772 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 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    | 40.62      | 40.62      | 40.62      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.30
Output  | 0.00018921 | 0.00018921 | 0.00018921 |   0.0 |  0.00
Modify  | 0.36754    | 0.36754    | 0.36754    |   0.0 |  0.89
Other   |            | 0.06555    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137209.0 ave      137209 max      137209 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137209
Ave neighs/atom = 68.604500
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 = 332.648518359333, Press = 1.24589266717216
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   -8028.2817   -8028.2817   -8114.8752   -8114.8752    335.12589    335.12589     23613.69     23613.69   -64.951488   -64.951488 
   52000   -8030.9937   -8030.9937   -8117.2525   -8117.2525    333.83051    333.83051    23606.105    23606.105    563.63552    563.63552 
Loop time of 41.2002 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.097 ns/day, 11.445 hours/ns, 24.272 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    | 40.642     | 40.642     | 40.642     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12478    | 0.12478    | 0.12478    |   0.0 |  0.30
Output  | 0.00015093 | 0.00015093 | 0.00015093 |   0.0 |  0.00
Modify  | 0.36876    | 0.36876    | 0.36876    |   0.0 |  0.90
Other   |            | 0.06481    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137297.0 ave      137297 max      137297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137297
Ave neighs/atom = 68.648500
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 = 332.587462499324, Press = 0.798727573550609
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   -8030.9937   -8030.9937   -8117.2525   -8117.2525    333.83051    333.83051    23606.105    23606.105    563.63552    563.63552 
   53000    -8029.675    -8029.675   -8117.4114   -8117.4114     339.5487     339.5487    23626.987    23626.987    -1375.357    -1375.357 
Loop time of 41.7238 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.071 ns/day, 11.590 hours/ns, 23.967 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    | 41.155     | 41.155     | 41.155     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1266     | 0.1266     | 0.1266     |   0.0 |  0.30
Output  | 0.00015269 | 0.00015269 | 0.00015269 |   0.0 |  0.00
Modify  | 0.37726    | 0.37726    | 0.37726    |   0.0 |  0.90
Other   |            | 0.06454    |            |       |  0.15

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:        137337.0 ave      137337 max      137337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137337
Ave neighs/atom = 68.668500
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 = 332.595517455474, Press = 1.34380636331267
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    -8029.675    -8029.675   -8117.4114   -8117.4114     339.5487     339.5487    23626.987    23626.987    -1375.357    -1375.357 
   54000   -8024.1985   -8024.1985   -8112.3089   -8112.3089    340.99637    340.99637    23589.663    23589.663    2308.7469    2308.7469 
Loop time of 40.6994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.123 ns/day, 11.305 hours/ns, 24.570 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    | 40.146     | 40.146     | 40.146     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12347    | 0.12347    | 0.12347    |   0.0 |  0.30
Output  | 0.00018823 | 0.00018823 | 0.00018823 |   0.0 |  0.00
Modify  | 0.36461    | 0.36461    | 0.36461    |   0.0 |  0.90
Other   |            | 0.06526    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137273.0 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.636500
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 = 332.618160666193, Press = 0.0909890526316432
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   -8024.1985   -8024.1985   -8112.3089   -8112.3089    340.99637    340.99637    23589.663    23589.663    2308.7469    2308.7469 
   55000   -8031.0763   -8031.0763   -8115.3676   -8115.3676    326.21619    326.21619    23637.502    23637.502   -2293.8739   -2293.8739 
Loop time of 42.7951 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.888 hours/ns, 23.367 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    | 42.21      | 42.21      | 42.21      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12986    | 0.12986    | 0.12986    |   0.0 |  0.30
Output  | 0.00015518 | 0.00015518 | 0.00015518 |   0.0 |  0.00
Modify  | 0.38944    | 0.38944    | 0.38944    |   0.0 |  0.91
Other   |            | 0.06541    |            |       |  0.15

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:        137362.0 ave      137362 max      137362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137362
Ave neighs/atom = 68.681000
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 = 332.679957997816, Press = 2.41182641523996
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   -8031.0763   -8031.0763   -8115.3676   -8115.3676    326.21619    326.21619    23637.502    23637.502   -2293.8739   -2293.8739 
   56000   -8025.5311   -8025.5311   -8113.3984   -8113.3984    340.05551    340.05551    23603.038    23603.038     1128.768     1128.768 
Loop time of 42.0995 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.052 ns/day, 11.694 hours/ns, 23.753 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    | 41.528     | 41.528     | 41.528     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.30
Output  | 0.00019475 | 0.00019475 | 0.00019475 |   0.0 |  0.00
Modify  | 0.37874    | 0.37874    | 0.37874    |   0.0 |  0.90
Other   |            | 0.06528    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5422.00 ave        5422 max        5422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137265.0 ave      137265 max      137265 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137265
Ave neighs/atom = 68.632500
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 = 332.735319289957, Press = -0.467912075914243
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   -8025.5311   -8025.5311   -8113.3984   -8113.3984    340.05551    340.05551    23603.038    23603.038     1128.768     1128.768 
   57000   -8031.2434   -8031.2434   -8114.7018   -8114.7018    322.99278    322.99278    23612.416    23612.416   -30.363074   -30.363074 
Loop time of 42.5992 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.833 hours/ns, 23.475 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.014     | 42.014     | 42.014     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1297     | 0.1297     | 0.1297     |   0.0 |  0.30
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.38938    | 0.38938    | 0.38938    |   0.0 |  0.91
Other   |            | 0.06631    |            |       |  0.16

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:        137369.0 ave      137369 max      137369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137369
Ave neighs/atom = 68.684500
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 = 332.756543219208, Press = 1.53325098833813
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   -8031.2434   -8031.2434   -8114.7018   -8114.7018    322.99278    322.99278    23612.416    23612.416   -30.363074   -30.363074 
   58000   -8027.1806   -8027.1806   -8113.5491   -8113.5491    334.25505    334.25505    23617.077    23617.077   -232.82303   -232.82303 
Loop time of 41.9779 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.058 ns/day, 11.661 hours/ns, 23.822 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    | 41.405     | 41.405     | 41.405     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.30
Output  | 0.00015415 | 0.00015415 | 0.00015415 |   0.0 |  0.00
Modify  | 0.37968    | 0.37968    | 0.37968    |   0.0 |  0.90
Other   |            | 0.06589    |            |       |  0.16

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:        137273.0 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.636500
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 = 332.780971605546, Press = 0.734697230240424
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   -8027.1806   -8027.1806   -8113.5491   -8113.5491    334.25505    334.25505    23617.077    23617.077   -232.82303   -232.82303 
   59000   -8030.5239   -8030.5239   -8115.9528   -8115.9528    330.61834    330.61834    23607.161    23607.161    482.86983    482.86983 
Loop time of 41.4811 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.083 ns/day, 11.523 hours/ns, 24.107 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    | 40.913     | 40.913     | 40.913     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12694    | 0.12694    | 0.12694    |   0.0 |  0.31
Output  | 0.000155   | 0.000155   | 0.000155   |   0.0 |  0.00
Modify  | 0.37528    | 0.37528    | 0.37528    |   0.0 |  0.90
Other   |            | 0.06558    |            |       |  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:        137293.0 ave      137293 max      137293 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137293
Ave neighs/atom = 68.646500
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 = 332.735830206295, Press = 0.588376432742951
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   -8030.5239   -8030.5239   -8115.9528   -8115.9528    330.61834    330.61834    23607.161    23607.161    482.86983    482.86983 
   60000   -8031.0515   -8031.0515   -8118.6691   -8118.6691    339.08912    339.08912    23621.471    23621.471   -804.13538   -804.13538 
Loop time of 41.279 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.093 ns/day, 11.466 hours/ns, 24.225 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    | 40.715     | 40.715     | 40.715     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.30
Output  | 0.00019376 | 0.00019376 | 0.00019376 |   0.0 |  0.00
Modify  | 0.37291    | 0.37291    | 0.37291    |   0.0 |  0.90
Other   |            | 0.06552    |            |       |  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:        137251.0 ave      137251 max      137251 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137251
Ave neighs/atom = 68.625500
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 = 332.72315258819, Press = 1.46177807571577
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   -8031.0515   -8031.0515   -8118.6691   -8118.6691    339.08912    339.08912    23621.471    23621.471   -804.13538   -804.13538 
   61000   -8027.5747   -8027.5747   -8114.7216   -8114.7216    337.26767    337.26767    23605.399    23605.399    612.77702    612.77702 
Loop time of 41.6331 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.075 ns/day, 11.565 hours/ns, 24.019 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.063     | 41.063     | 41.063     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.31
Output  | 0.00015235 | 0.00015235 | 0.00015235 |   0.0 |  0.00
Modify  | 0.37605    | 0.37605    | 0.37605    |   0.0 |  0.90
Other   |            | 0.06595    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137159.0 ave      137159 max      137159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137159
Ave neighs/atom = 68.579500
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 = 332.710521050873, Press = -1.02496401189933
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   -8027.5747   -8027.5747   -8114.7216   -8114.7216    337.26767    337.26767    23605.399    23605.399    612.77702    612.77702 
   62000   -8029.9123   -8029.9123   -8116.0822   -8116.0822    333.48644    333.48644    23608.513    23608.513     339.8004     339.8004 
Loop time of 40.9915 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 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    | 40.435     | 40.435     | 40.435     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12403    | 0.12403    | 0.12403    |   0.0 |  0.30
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.367      | 0.367      | 0.367      |   0.0 |  0.90
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:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137344.0 ave      137344 max      137344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137344
Ave neighs/atom = 68.672000
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 = 332.757061418844, Press = 2.36506251340154
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   -8029.9123   -8029.9123   -8116.0822   -8116.0822    333.48644    333.48644    23608.513    23608.513     339.8004     339.8004 
   63000   -8029.7819   -8029.7819   -8117.0879   -8117.0879    337.88319    337.88319    23624.129    23624.129   -1154.0694   -1154.0694 
Loop time of 41.3686 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.089 ns/day, 11.491 hours/ns, 24.173 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    | 40.806     | 40.806     | 40.806     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1253     | 0.1253     | 0.1253     |   0.0 |  0.30
Output  | 0.00015194 | 0.00015194 | 0.00015194 |   0.0 |  0.00
Modify  | 0.37237    | 0.37237    | 0.37237    |   0.0 |  0.90
Other   |            | 0.06487    |            |       |  0.16

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:        137273.0 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.636500
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 = 332.72649107411, Press = -0.190306832228836
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   -8029.7819   -8029.7819   -8117.0879   -8117.0879    337.88319    337.88319    23624.129    23624.129   -1154.0694   -1154.0694 
   64000   -8033.4402   -8033.4402   -8116.8777   -8116.8777    322.91148    322.91148    23601.443    23601.443    947.63867    947.63867 
Loop time of 41.1473 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.100 ns/day, 11.430 hours/ns, 24.303 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    | 40.589     | 40.589     | 40.589     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12495    | 0.12495    | 0.12495    |   0.0 |  0.30
Output  | 0.00015093 | 0.00015093 | 0.00015093 |   0.0 |  0.00
Modify  | 0.3685     | 0.3685     | 0.3685     |   0.0 |  0.90
Other   |            | 0.06507    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5428.00 ave        5428 max        5428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137196.0 ave      137196 max      137196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137196
Ave neighs/atom = 68.598000
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 = 332.713079015144, Press = 1.24471722623032
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 
   64000   -8033.4402   -8033.4402   -8116.8777   -8116.8777    322.91148    322.91148    23601.443    23601.443    947.63867    947.63867 
   65000    -8029.432    -8029.432   -8114.1739   -8114.1739    327.96004    327.96004    23619.965    23619.965   -794.28899   -794.28899 
Loop time of 41.2736 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 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    | 40.711     | 40.711     | 40.711     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.30
Output  | 0.00018887 | 0.00018887 | 0.00018887 |   0.0 |  0.00
Modify  | 0.37148    | 0.37148    | 0.37148    |   0.0 |  0.90
Other   |            | 0.06546    |            |       |  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:        137240.0 ave      137240 max      137240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137240
Ave neighs/atom = 68.620000
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 = 332.676829130546, Press = 0.43086808126377
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 
   65000    -8029.432    -8029.432   -8114.1739   -8114.1739    327.96004    327.96004    23619.965    23619.965   -794.28899   -794.28899 
   66000   -8030.8417   -8030.8417   -8118.2525   -8118.2525    338.28888    338.28888    23608.981    23608.981    287.81526    287.81526 
Loop time of 40.8913 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.113 ns/day, 11.359 hours/ns, 24.455 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    | 40.333     | 40.333     | 40.333     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12414    | 0.12414    | 0.12414    |   0.0 |  0.30
Output  | 0.0001564  | 0.0001564  | 0.0001564  |   0.0 |  0.00
Modify  | 0.36839    | 0.36839    | 0.36839    |   0.0 |  0.90
Other   |            | 0.06566    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137280.0 ave      137280 max      137280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137280
Ave neighs/atom = 68.640000
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 = 332.676756964646, Press = 0.602937869050152
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 
   66000   -8030.8417   -8030.8417   -8118.2525   -8118.2525    338.28888    338.28888    23608.981    23608.981    287.81526    287.81526 
   67000   -8031.9312   -8031.9312   -8117.6857   -8117.6857     331.8786     331.8786    23612.802    23612.802   -47.460922   -47.460922 
Loop time of 41.5988 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.555 hours/ns, 24.039 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    | 41.027     | 41.027     | 41.027     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12738    | 0.12738    | 0.12738    |   0.0 |  0.31
Output  | 0.00015671 | 0.00015671 | 0.00015671 |   0.0 |  0.00
Modify  | 0.37824    | 0.37824    | 0.37824    |   0.0 |  0.91
Other   |            | 0.06646    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137246.0 ave      137246 max      137246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137246
Ave neighs/atom = 68.623000
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 = 332.666308854159, Press = 0.756640560219701
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 
   67000   -8031.9312   -8031.9312   -8117.6857   -8117.6857     331.8786     331.8786    23612.802    23612.802   -47.460922   -47.460922 
   68000   -8024.4529   -8024.4529   -8112.9744   -8112.9744    342.58737    342.58737    23617.036    23617.036   -144.17201   -144.17201 
Loop time of 41.1899 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.098 ns/day, 11.442 hours/ns, 24.278 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    | 40.629     | 40.629     | 40.629     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12576    | 0.12576    | 0.12576    |   0.0 |  0.31
Output  | 0.00015405 | 0.00015405 | 0.00015405 |   0.0 |  0.00
Modify  | 0.36971    | 0.36971    | 0.36971    |   0.0 |  0.90
Other   |            | 0.06545    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137229.0 ave      137229 max      137229 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137229
Ave neighs/atom = 68.614500
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 = 332.712806354752, Press = 0.422123528915853
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 
   68000   -8024.4529   -8024.4529   -8112.9744   -8112.9744    342.58737    342.58737    23617.036    23617.036   -144.17201   -144.17201 
   69000   -8029.4368   -8029.4368   -8115.3279   -8115.3279    332.40768    332.40768    23605.148    23605.148    753.03273    753.03273 
Loop time of 41.5402 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 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    | 40.973     | 40.973     | 40.973     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12647    | 0.12647    | 0.12647    |   0.0 |  0.30
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.37476    | 0.37476    | 0.37476    |   0.0 |  0.90
Other   |            | 0.06547    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137326.0 ave      137326 max      137326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137326
Ave neighs/atom = 68.663000
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 = 332.737752576906, Press = 0.912884516026527
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 
   69000   -8029.4368   -8029.4368   -8115.3279   -8115.3279    332.40768    332.40768    23605.148    23605.148    753.03273    753.03273 
   70000   -8034.8291   -8034.8291   -8118.0739   -8118.0739    322.16614    322.16614    23630.619    23630.619   -1906.0176   -1906.0176 
Loop time of 41.5249 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.081 ns/day, 11.535 hours/ns, 24.082 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    | 40.956     | 40.956     | 40.956     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12607    | 0.12607    | 0.12607    |   0.0 |  0.30
Output  | 0.00018909 | 0.00018909 | 0.00018909 |   0.0 |  0.00
Modify  | 0.37683    | 0.37683    | 0.37683    |   0.0 |  0.91
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:        5428.00 ave        5428 max        5428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137294.0 ave      137294 max      137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647000
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 = 332.748949620379, Press = -0.0628202493325525
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 
   70000   -8034.8291   -8034.8291   -8118.0739   -8118.0739    322.16614    322.16614    23630.619    23630.619   -1906.0176   -1906.0176 
   71000   -8028.9207   -8028.9207   -8115.1207   -8115.1207    333.60296    333.60296    23578.732    23578.732    3224.4269    3224.4269 
Loop time of 41.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.091 ns/day, 11.479 hours/ns, 24.198 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.765     | 40.765     | 40.765     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1244     | 0.1244     | 0.1244     |   0.0 |  0.30
Output  | 0.00015372 | 0.00015372 | 0.00015372 |   0.0 |  0.00
Modify  | 0.36966    | 0.36966    | 0.36966    |   0.0 |  0.89
Other   |            | 0.06554    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5410.00 ave        5410 max        5410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137114.0 ave      137114 max      137114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137114
Ave neighs/atom = 68.557000
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 = 332.724898517137, Press = 0.999921671749071
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 
   71000   -8028.9207   -8028.9207   -8115.1207   -8115.1207    333.60296    333.60296    23578.732    23578.732    3224.4269    3224.4269 
   72000   -8030.4003   -8030.4003   -8115.6218   -8115.6218    329.81602    329.81602    23657.848    23657.848   -4067.0373   -4067.0373 
Loop time of 41.4186 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.505 hours/ns, 24.144 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    | 40.85      | 40.85      | 40.85      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12562    | 0.12562    | 0.12562    |   0.0 |  0.30
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.37739    | 0.37739    | 0.37739    |   0.0 |  0.91
Other   |            | 0.06551    |            |       |  0.16

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:        137388.0 ave      137388 max      137388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137388
Ave neighs/atom = 68.694000
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 = 332.73655681197, Press = 0.240895837779701
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 
   72000   -8030.4003   -8030.4003   -8115.6218   -8115.6218    329.81602    329.81602    23657.848    23657.848   -4067.0373   -4067.0373 
   73000   -8027.6415   -8027.6415   -8116.8763   -8116.8763    345.34785    345.34785    23578.017    23578.017    3342.1508    3342.1508 
Loop time of 40.9837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.108 ns/day, 11.384 hours/ns, 24.400 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    | 40.427     | 40.427     | 40.427     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12495    | 0.12495    | 0.12495    |   0.0 |  0.30
Output  | 0.00015398 | 0.00015398 | 0.00015398 |   0.0 |  0.00
Modify  | 0.36648    | 0.36648    | 0.36648    |   0.0 |  0.89
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:        5431.00 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137138.0 ave      137138 max      137138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137138
Ave neighs/atom = 68.569000
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 = 332.757184220184, Press = 0.287639250978446
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 
   73000   -8027.6415   -8027.6415   -8116.8763   -8116.8763    345.34785    345.34785    23578.017    23578.017    3342.1508    3342.1508 
   74000   -8027.9888   -8027.9888   -8113.8512   -8113.8512    332.29642    332.29642    23620.865    23620.865   -629.68482   -629.68482 
Loop time of 41.2052 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.097 ns/day, 11.446 hours/ns, 24.269 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.643     | 40.643     | 40.643     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1255     | 0.1255     | 0.1255     |   0.0 |  0.30
Output  | 0.00015344 | 0.00015344 | 0.00015344 |   0.0 |  0.00
Modify  | 0.37094    | 0.37094    | 0.37094    |   0.0 |  0.90
Other   |            | 0.06565    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137318.0 ave      137318 max      137318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137318
Ave neighs/atom = 68.659000
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 = 332.82375668213, Press = 0.696646690278401
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 
   74000   -8027.9888   -8027.9888   -8113.8512   -8113.8512    332.29642    332.29642    23620.865    23620.865   -629.68482   -629.68482 
   75000   -8027.9448   -8027.9448    -8114.233    -8114.233    333.94412    333.94412    23610.014    23610.014    237.59467    237.59467 
Loop time of 40.7133 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 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    | 40.161     | 40.161     | 40.161     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12331    | 0.12331    | 0.12331    |   0.0 |  0.30
Output  | 0.00015208 | 0.00015208 | 0.00015208 |   0.0 |  0.00
Modify  | 0.36437    | 0.36437    | 0.36437    |   0.0 |  0.89
Other   |            | 0.06451    |            |       |  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:        137320.0 ave      137320 max      137320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137320
Ave neighs/atom = 68.660000
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 = 332.818822360555, Press = 0.338931043060804
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 
   75000   -8027.9448   -8027.9448    -8114.233    -8114.233    333.94412    333.94412    23610.014    23610.014    237.59467    237.59467 
   76000   -8030.3556   -8030.3556   -8115.2201   -8115.2201    328.43429    328.43429    23611.367    23611.367    113.90078    113.90078 
Loop time of 40.4854 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.134 ns/day, 11.246 hours/ns, 24.700 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    | 39.937     | 39.937     | 39.937     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12333    | 0.12333    | 0.12333    |   0.0 |  0.30
Output  | 0.00015377 | 0.00015377 | 0.00015377 |   0.0 |  0.00
Modify  | 0.36007    | 0.36007    | 0.36007    |   0.0 |  0.89
Other   |            | 0.06487    |            |       |  0.16

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:        137345.0 ave      137345 max      137345 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137345
Ave neighs/atom = 68.672500
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 = 332.829957411243, Press = 0.783459392479205
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 
   76000   -8030.3556   -8030.3556   -8115.2201   -8115.2201    328.43429    328.43429    23611.367    23611.367    113.90078    113.90078 
   77000   -8027.4496   -8027.4496   -8114.6573   -8114.6573    337.50268    337.50268    23625.749    23625.749    -1063.827    -1063.827 
Loop time of 41.4241 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.507 hours/ns, 24.141 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    | 40.858     | 40.858     | 40.858     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12577    | 0.12577    | 0.12577    |   0.0 |  0.30
Output  | 0.00014024 | 0.00014024 | 0.00014024 |   0.0 |  0.00
Modify  | 0.37458    | 0.37458    | 0.37458    |   0.0 |  0.90
Other   |            | 0.06523    |            |       |  0.16

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:        137323.0 ave      137323 max      137323 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137323
Ave neighs/atom = 68.661500
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 = 332.83509768205, Press = -0.169866807711434
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 
   77000   -8027.4496   -8027.4496   -8114.6573   -8114.6573    337.50268    337.50268    23625.749    23625.749    -1063.827    -1063.827 
   78000   -8030.9153   -8030.9153   -8117.2791   -8117.2791    334.23703    334.23703    23589.166    23589.166    2070.5451    2070.5451 
Loop time of 41.4888 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.525 hours/ns, 24.103 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    | 40.928     | 40.928     | 40.928     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12514    | 0.12514    | 0.12514    |   0.0 |  0.30
Output  | 0.00019356 | 0.00019356 | 0.00019356 |   0.0 |  0.00
Modify  | 0.37046    | 0.37046    | 0.37046    |   0.0 |  0.89
Other   |            | 0.06504    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5421.00 ave        5421 max        5421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137295.0 ave      137295 max      137295 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137295
Ave neighs/atom = 68.647500
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 = 332.880392196186, Press = 0.926094847798432
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 
   78000   -8030.9153   -8030.9153   -8117.2791   -8117.2791    334.23703    334.23703    23589.166    23589.166    2070.5451    2070.5451 
   79000   -8028.1546   -8028.1546   -8114.3551   -8114.3551    333.60514    333.60514    23647.445    23647.445   -3051.8349   -3051.8349 
Loop time of 41.4931 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.526 hours/ns, 24.100 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    | 40.927     | 40.927     | 40.927     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12689    | 0.12689    | 0.12689    |   0.0 |  0.31
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.37418    | 0.37418    | 0.37418    |   0.0 |  0.90
Other   |            | 0.06489    |            |       |  0.16

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:        137287.0 ave      137287 max      137287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137287
Ave neighs/atom = 68.643500
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 = 332.895779309866, Press = 0.0650209876558887
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 
   79000   -8028.1546   -8028.1546   -8114.3551   -8114.3551    333.60514    333.60514    23647.445    23647.445   -3051.8349   -3051.8349 
   80000   -8031.5474   -8031.5474   -8114.8627   -8114.8627    322.43863    322.43863    23575.325    23575.325    3300.5574    3300.5574 
Loop time of 40.5456 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.131 ns/day, 11.263 hours/ns, 24.664 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    | 39.994     | 39.994     | 39.994     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.30
Output  | 0.00015505 | 0.00015505 | 0.00015505 |   0.0 |  0.00
Modify  | 0.36362    | 0.36362    | 0.36362    |   0.0 |  0.90
Other   |            | 0.06515    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137151.0 ave      137151 max      137151 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137151
Ave neighs/atom = 68.575500
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 = 332.892404484373, Press = 0.362086888254697
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 
   80000   -8031.5474   -8031.5474   -8114.8627   -8114.8627    322.43863    322.43863    23575.325    23575.325    3300.5574    3300.5574 
   81000   -8029.5134   -8029.5134   -8116.8124   -8116.8124    337.85647    337.85647    23643.289    23643.289    -2722.166    -2722.166 
Loop time of 40.4485 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 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    | 39.899     | 39.899     | 39.899     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12303    | 0.12303    | 0.12303    |   0.0 |  0.30
Output  | 0.00015596 | 0.00015596 | 0.00015596 |   0.0 |  0.00
Modify  | 0.36001    | 0.36001    | 0.36001    |   0.0 |  0.89
Other   |            | 0.06603    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137416.0 ave      137416 max      137416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137416
Ave neighs/atom = 68.708000
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 = 332.881020390623, Press = 0.753007281692401
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 
   81000   -8029.5134   -8029.5134   -8116.8124   -8116.8124    337.85647    337.85647    23643.289    23643.289    -2722.166    -2722.166 
   82000   -8030.5113   -8030.5113   -8114.7369   -8114.7369    325.96172    325.96172    23599.855    23599.855    993.32592    993.32592 
Loop time of 40.9373 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.111 ns/day, 11.371 hours/ns, 24.428 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    | 40.381     | 40.381     | 40.381     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12404    | 0.12404    | 0.12404    |   0.0 |  0.30
Output  | 0.00042175 | 0.00042175 | 0.00042175 |   0.0 |  0.00
Modify  | 0.36655    | 0.36655    | 0.36655    |   0.0 |  0.90
Other   |            | 0.06506    |            |       |  0.16

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:        137158.0 ave      137158 max      137158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137158
Ave neighs/atom = 68.579000
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 = 332.854721839163, Press = -0.142015227937619
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 
   82000   -8030.5113   -8030.5113   -8114.7369   -8114.7369    325.96172    325.96172    23599.855    23599.855    993.32592    993.32592 
   83000   -8029.8062   -8029.8062   -8112.6521   -8112.6521    320.62227    320.62227    23611.846    23611.846     148.0071     148.0071 
Loop time of 41.0781 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.103 ns/day, 11.411 hours/ns, 24.344 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.518     | 40.518     | 40.518     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12491    | 0.12491    | 0.12491    |   0.0 |  0.30
Output  | 0.00015389 | 0.00015389 | 0.00015389 |   0.0 |  0.00
Modify  | 0.36918    | 0.36918    | 0.36918    |   0.0 |  0.90
Other   |            | 0.0656     |            |       |  0.16

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:        137332.0 ave      137332 max      137332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137332
Ave neighs/atom = 68.666000
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 = 332.882888466313, Press = 0.637261990181729
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 
   83000   -8029.8062   -8029.8062   -8112.6521   -8112.6521    320.62227    320.62227    23611.846    23611.846     148.0071     148.0071 
   84000   -8027.3566   -8027.3566   -8113.7291   -8113.7291    334.27056    334.27056    23616.547    23616.547   -373.60786   -373.60786 
Loop time of 41.1716 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.099 ns/day, 11.437 hours/ns, 24.289 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    | 40.612     | 40.612     | 40.612     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12544    | 0.12544    | 0.12544    |   0.0 |  0.30
Output  | 0.00015564 | 0.00015564 | 0.00015564 |   0.0 |  0.00
Modify  | 0.36869    | 0.36869    | 0.36869    |   0.0 |  0.90
Other   |            | 0.06499    |            |       |  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:        137394.0 ave      137394 max      137394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137394
Ave neighs/atom = 68.697000
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 = 332.889534628003, Press = 0.15395532006671
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 
   84000   -8027.3566   -8027.3566   -8113.7291   -8113.7291    334.27056    334.27056    23616.547    23616.547   -373.60786   -373.60786 
   85000     -8029.49     -8029.49   -8116.0835   -8116.0835    335.12569    335.12569    23604.737    23604.737    791.62059    791.62059 
Loop time of 41.6977 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 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    | 41.13      | 41.13      | 41.13      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12675    | 0.12675    | 0.12675    |   0.0 |  0.30
Output  | 0.00015588 | 0.00015588 | 0.00015588 |   0.0 |  0.00
Modify  | 0.37511    | 0.37511    | 0.37511    |   0.0 |  0.90
Other   |            | 0.06559    |            |       |  0.16

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:        137314.0 ave      137314 max      137314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137314
Ave neighs/atom = 68.657000
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 = 332.932493679475, Press = 0.550941719158867
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 
   85000     -8029.49     -8029.49   -8116.0835   -8116.0835    335.12569    335.12569    23604.737    23604.737    791.62059    791.62059 
   86000   -8026.4194   -8026.4194   -8112.4101   -8112.4101    332.79309    332.79309     23636.71     23636.71   -2060.2376   -2060.2376 
Loop time of 40.9613 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.109 ns/day, 11.378 hours/ns, 24.413 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    | 40.403     | 40.403     | 40.403     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12457    | 0.12457    | 0.12457    |   0.0 |  0.30
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.36787    | 0.36787    | 0.36787    |   0.0 |  0.90
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:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137276.0 ave      137276 max      137276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137276
Ave neighs/atom = 68.638000
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 = 332.946052044438, Press = 0.0246500423404005
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 
   86000   -8026.4194   -8026.4194   -8112.4101   -8112.4101    332.79309    332.79309     23636.71     23636.71   -2060.2376   -2060.2376 
   87000   -8029.7138   -8029.7138   -8114.7875   -8114.7875    329.24409    329.24409    23573.848    23573.848    3492.7795    3492.7795 
Loop time of 41.3343 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.090 ns/day, 11.482 hours/ns, 24.193 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    | 40.772     | 40.772     | 40.772     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12541    | 0.12541    | 0.12541    |   0.0 |  0.30
Output  | 0.00015365 | 0.00015365 | 0.00015365 |   0.0 |  0.00
Modify  | 0.37162    | 0.37162    | 0.37162    |   0.0 |  0.90
Other   |            | 0.0651     |            |       |  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:        137245.0 ave      137245 max      137245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137245
Ave neighs/atom = 68.622500
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 = 332.953009128518, Press = 0.46427773865669
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 
   87000   -8029.7138   -8029.7138   -8114.7875   -8114.7875    329.24409    329.24409    23573.848    23573.848    3492.7795    3492.7795 
   88000   -8026.8618   -8026.8618   -8114.5898   -8114.5898    339.51615    339.51615    23656.365    23656.365   -3833.5103   -3833.5103 
Loop time of 41.3047 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.092 ns/day, 11.474 hours/ns, 24.210 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    | 40.743     | 40.743     | 40.743     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12458    | 0.12458    | 0.12458    |   0.0 |  0.30
Output  | 0.0001892  | 0.0001892  | 0.0001892  |   0.0 |  0.00
Modify  | 0.37189    | 0.37189    | 0.37189    |   0.0 |  0.90
Other   |            | 0.06492    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137482.0 ave      137482 max      137482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137482
Ave neighs/atom = 68.741000
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 = 332.985672179622, Press = 0.533494106813042
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 
   88000   -8026.8618   -8026.8618   -8114.5898   -8114.5898    339.51615    339.51615    23656.365    23656.365   -3833.5103   -3833.5103 
   89000   -8029.6473   -8029.6473   -8116.3724   -8116.3724    335.63531    335.63531    23590.403    23590.403    2080.6658    2080.6658 
Loop time of 42.0406 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.055 ns/day, 11.678 hours/ns, 23.787 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    | 41.463     | 41.463     | 41.463     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12763    | 0.12763    | 0.12763    |   0.0 |  0.30
Output  | 0.00019418 | 0.00019418 | 0.00019418 |   0.0 |  0.00
Modify  | 0.3838     | 0.3838     | 0.3838     |   0.0 |  0.91
Other   |            | 0.06567    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137152.0 ave      137152 max      137152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137152
Ave neighs/atom = 68.576000
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 = 332.991411416369, Press = -0.214064379879319
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 
   89000   -8029.6473   -8029.6473   -8116.3724   -8116.3724    335.63531    335.63531    23590.403    23590.403    2080.6658    2080.6658 
   90000   -8025.7479   -8025.7479   -8113.7472   -8113.7472    340.56643    340.56643    23618.275    23618.275   -197.16191   -197.16191 
Loop time of 40.6233 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.127 ns/day, 11.284 hours/ns, 24.616 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    | 40.07      | 40.07      | 40.07      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12322    | 0.12322    | 0.12322    |   0.0 |  0.30
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.36433    | 0.36433    | 0.36433    |   0.0 |  0.90
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:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137252.0 ave      137252 max      137252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137252
Ave neighs/atom = 68.626000
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 = 333.034854696305, Press = 0.603253757662898
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 
   90000   -8025.7479   -8025.7479   -8113.7472   -8113.7472    340.56643    340.56643    23618.275    23618.275   -197.16191   -197.16191 
   91000   -8030.2587   -8030.2587   -8115.1384   -8115.1384    328.49332    328.49332    23614.218    23614.218   -223.70954   -223.70954 
Loop time of 41.1846 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 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    | 40.621     | 40.621     | 40.621     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12519    | 0.12519    | 0.12519    |   0.0 |  0.30
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.37236    | 0.37236    | 0.37236    |   0.0 |  0.90
Other   |            | 0.06562    |            |       |  0.16

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:        137216.0 ave      137216 max      137216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137216
Ave neighs/atom = 68.608000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23612.9815397533

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0