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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.523999765515327*${_u_distance}
variable latticeconst_converted equal 3.523999765515327*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52399976551533
Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998
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 (35.239998 35.239998 35.239998)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX0PEN58/NiRh.adp.txt Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43763.0530881035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0530881035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0530881035 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8454711
  ghost atom cutoff = 8.8454711
  binsize = 4.4227355, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17618.806   -17618.806       -17760       -17760       273.15       273.15    43763.053    43763.053    3446.0807    3446.0807 
    1000   -17465.319   -17465.319   -17614.701   -17614.701    288.99037    288.99037    44293.273    44293.273   -2038.5209   -2038.5209 
Loop time of 233.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.938 hours/ns, 4.278 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    | 232.29     | 232.29     | 232.29     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33829    | 0.33829    | 0.33829    |   0.0 |  0.14
Output  | 0.00022342 | 0.00022342 | 0.00022342 |   0.0 |  0.00
Modify  | 1.015      | 1.015      | 1.015      |   0.0 |  0.43
Other   |            | 0.1357     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10895.0 ave       10895 max       10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17465.319   -17465.319   -17614.701   -17614.701    288.99037    288.99037    44293.273    44293.273   -2038.5209   -2038.5209 
    2000   -17476.893   -17476.893   -17615.249   -17615.249    267.66009    267.66009    44242.003    44242.003   -326.33267   -326.33267 
Loop time of 199.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.306 hours/ns, 5.023 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    | 197.91     | 197.91     | 197.91     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25677    | 0.25677    | 0.25677    |   0.0 |  0.13
Output  | 0.00021621 | 0.00021621 | 0.00021621 |   0.0 |  0.00
Modify  | 0.81763    | 0.81763    | 0.81763    |   0.0 |  0.41
Other   |            | 0.1179     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9602.00 ave        9602 max        9602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498180.0 ave      498180 max      498180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498180
Ave neighs/atom = 124.54500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17476.893   -17476.893   -17615.249   -17615.249    267.66009    267.66009    44242.003    44242.003   -326.33267   -326.33267 
    3000   -17474.232   -17474.232   -17611.446   -17611.446    265.44996    265.44996    44204.103    44204.103    1628.4856    1628.4856 
Loop time of 186.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.821 hours/ns, 5.360 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    | 185.47     | 185.47     | 185.47     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24005    | 0.24005    | 0.24005    |   0.0 |  0.13
Output  | 0.0002017  | 0.0002017  | 0.0002017  |   0.0 |  0.00
Modify  | 0.73777    | 0.73777    | 0.73777    |   0.0 |  0.40
Other   |            | 0.1107     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9584.00 ave        9584 max        9584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498702.0 ave      498702 max      498702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498702
Ave neighs/atom = 124.67550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17474.232   -17474.232   -17611.446   -17611.446    265.44996    265.44996    44204.103    44204.103    1628.4856    1628.4856 
    4000   -17473.903   -17473.903   -17612.257   -17612.257     267.6569     267.6569     44224.34     44224.34    800.27298    800.27298 
Loop time of 178.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.561 hours/ns, 5.605 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    | 177.4      | 177.4      | 177.4      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22918    | 0.22918    | 0.22918    |   0.0 |  0.13
Output  | 0.00021993 | 0.00021993 | 0.00021993 |   0.0 |  0.00
Modify  | 0.68071    | 0.68071    | 0.68071    |   0.0 |  0.38
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9724.00 ave        9724 max        9724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499302.0 ave      499302 max      499302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499302
Ave neighs/atom = 124.82550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17473.903   -17473.903   -17612.257   -17612.257     267.6569     267.6569     44224.34     44224.34    800.27298    800.27298 
    5000   -17476.419   -17476.419   -17615.371   -17615.371    268.81173    268.81173    44255.011    44255.011     -817.292     -817.292 
Loop time of 174.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.582 hours/ns, 5.718 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    | 173.88     | 173.88     | 173.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2249     | 0.2249     | 0.2249     |   0.0 |  0.13
Output  | 0.00021989 | 0.00021989 | 0.00021989 |   0.0 |  0.00
Modify  | 0.68356    | 0.68356    | 0.68356    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9518.00 ave        9518 max        9518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498887.0 ave      498887 max      498887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498887
Ave neighs/atom = 124.72175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.557030276724, Press = 292.66358136424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.419   -17476.419   -17615.371   -17615.371    268.81173    268.81173    44255.011    44255.011     -817.292     -817.292 
    6000    -17472.18    -17472.18   -17612.834   -17612.834    272.10464    272.10464     44230.61     44230.61    513.28658    513.28658 
Loop time of 175.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.800 hours/ns, 5.692 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    | 174.65     | 174.65     | 174.65     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22597    | 0.22597    | 0.22597    |   0.0 |  0.13
Output  | 0.00023011 | 0.00023011 | 0.00023011 |   0.0 |  0.00
Modify  | 0.70121    | 0.70121    | 0.70121    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9544.00 ave        9544 max        9544 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498558.0 ave      498558 max      498558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498558
Ave neighs/atom = 124.63950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.570438040127, Press = -27.7739162724859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17472.18    -17472.18   -17612.834   -17612.834    272.10464    272.10464     44230.61     44230.61    513.28658    513.28658 
    7000    -17476.88    -17476.88    -17617.94    -17617.94    272.89045    272.89045    44168.981    44168.981    2451.6998    2451.6998 
Loop time of 177.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.218 hours/ns, 5.644 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    | 176.15     | 176.15     | 176.15     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22299    | 0.22299    | 0.22299    |   0.0 |  0.13
Output  | 0.00017519 | 0.00017519 | 0.00017519 |   0.0 |  0.00
Modify  | 0.7077     | 0.7077     | 0.7077     |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9454.00 ave        9454 max        9454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498877.0 ave      498877 max      498877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498877
Ave neighs/atom = 124.71925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.975319427602, Press = 27.0629778291372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17476.88    -17476.88    -17617.94    -17617.94    272.89045    272.89045    44168.981    44168.981    2451.6998    2451.6998 
    8000   -17471.843   -17471.843   -17614.162   -17614.162    275.32475    275.32475    44260.551    44260.551   -819.24874   -819.24874 
Loop time of 175.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.821 hours/ns, 5.690 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.72     | 174.72     | 174.72     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.227      | 0.227      | 0.227      |   0.0 |  0.13
Output  | 0.00022068 | 0.00022068 | 0.00022068 |   0.0 |  0.00
Modify  | 0.70363    | 0.70363    | 0.70363    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9598.00 ave        9598 max        9598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499235.0 ave      499235 max      499235 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499235
Ave neighs/atom = 124.80875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.012398331067, Press = 14.9623556204614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17471.843   -17471.843   -17614.162   -17614.162    275.32475    275.32475    44260.551    44260.551   -819.24874   -819.24874 
    9000    -17472.99    -17472.99    -17613.05    -17613.05    270.95508    270.95508    44222.355    44222.355    786.95776    786.95776 
Loop time of 179.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.769 hours/ns, 5.581 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    | 178.13     | 178.13     | 178.13     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22415    | 0.22415    | 0.22415    |   0.0 |  0.13
Output  | 0.00017869 | 0.00017869 | 0.00017869 |   0.0 |  0.00
Modify  | 0.70414    | 0.70414    | 0.70414    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9397.00 ave        9397 max        9397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498375.0 ave      498375 max      498375 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498375
Ave neighs/atom = 124.59375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.973717917118, Press = -1.836076035618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17472.99    -17472.99    -17613.05    -17613.05    270.95508    270.95508    44222.355    44222.355    786.95776    786.95776 
   10000   -17476.691   -17476.691   -17614.133   -17614.133    265.89053    265.89053    44205.536    44205.536    1288.8058    1288.8058 
Loop time of 179.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.794 hours/ns, 5.579 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    | 178.21     | 178.21     | 178.21     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22994    | 0.22994    | 0.22994    |   0.0 |  0.13
Output  | 0.00022687 | 0.00022687 | 0.00022687 |   0.0 |  0.00
Modify  | 0.70734    | 0.70734    | 0.70734    |   0.0 |  0.39
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9603.00 ave        9603 max        9603 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498841.0 ave      498841 max      498841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498841
Ave neighs/atom = 124.71025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.172033578574, Press = 8.01083932160219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17476.691   -17476.691   -17614.133   -17614.133    265.89053    265.89053    44205.536    44205.536    1288.8058    1288.8058 
   11000   -17469.721   -17469.721   -17613.492   -17613.492    278.13421    278.13421    44266.945    44266.945   -938.66063   -938.66063 
Loop time of 174.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.548 hours/ns, 5.722 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    | 173.76     | 173.76     | 173.76     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22215    | 0.22215    | 0.22215    |   0.0 |  0.13
Output  | 0.00017604 | 0.00017604 | 0.00017604 |   0.0 |  0.00
Modify  | 0.69146    | 0.69146    | 0.69146    |   0.0 |  0.40
Other   |            | 0.1039     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9482.00 ave        9482 max        9482 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499097.0 ave      499097 max      499097 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499097
Ave neighs/atom = 124.77425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.386678487829, Press = 4.17899099657011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17469.721   -17469.721   -17613.492   -17613.492    278.13421    278.13421    44266.945    44266.945   -938.66063   -938.66063 
   12000   -17475.799   -17475.799   -17617.617   -17617.617    274.35689    274.35689    44195.709    44195.709    1462.9538    1462.9538 
Loop time of 186.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.856 hours/ns, 5.357 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    | 185.64     | 185.64     | 185.64     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22951    | 0.22951    | 0.22951    |   0.0 |  0.12
Output  | 0.0001772  | 0.0001772  | 0.0001772  |   0.0 |  0.00
Modify  | 0.70476    | 0.70476    | 0.70476    |   0.0 |  0.38
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9651.00 ave        9651 max        9651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498367.0 ave      498367 max      498367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498367
Ave neighs/atom = 124.59175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.363434089178, Press = -2.84082324004296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17475.799   -17475.799   -17617.617   -17617.617    274.35689    274.35689    44195.709    44195.709    1462.9538    1462.9538 
   13000   -17472.935   -17472.935   -17613.893   -17613.893     272.6939     272.6939    44202.469    44202.469    1565.9876    1565.9876 
Loop time of 178.553 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.598 hours/ns, 5.601 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    | 177.51     | 177.51     | 177.51     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22718    | 0.22718    | 0.22718    |   0.0 |  0.13
Output  | 0.00019146 | 0.00019146 | 0.00019146 |   0.0 |  0.00
Modify  | 0.71118    | 0.71118    | 0.71118    |   0.0 |  0.40
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9499.00 ave        9499 max        9499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499031.0 ave      499031 max      499031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499031
Ave neighs/atom = 124.75775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.445732853275, Press = 12.7039680964686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17472.935   -17472.935   -17613.893   -17613.893     272.6939     272.6939    44202.469    44202.469    1565.9876    1565.9876 
   14000   -17480.907   -17480.907   -17618.891   -17618.891    266.93919    266.93919     44262.57     44262.57   -1572.3673   -1572.3673 
Loop time of 174.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.436 hours/ns, 5.735 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    | 173.34     | 173.34     | 173.34     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22629    | 0.22629    | 0.22629    |   0.0 |  0.13
Output  | 0.00017519 | 0.00017519 | 0.00017519 |   0.0 |  0.00
Modify  | 0.6947     | 0.6947     | 0.6947     |   0.0 |  0.40
Other   |            | 0.1031     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9712.00 ave        9712 max        9712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499125.0 ave      499125 max      499125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499125
Ave neighs/atom = 124.78125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.376073547864, Press = 3.33542043529766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17480.907   -17480.907   -17618.891   -17618.891    266.93919    266.93919     44262.57     44262.57   -1572.3673   -1572.3673 
   15000   -17471.924   -17471.924   -17614.347   -17614.347    275.52668    275.52668    44245.614    44245.614   -229.88281   -229.88281 
Loop time of 175.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.724 hours/ns, 5.701 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    | 174.37     | 174.37     | 174.37     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22467    | 0.22467    | 0.22467    |   0.0 |  0.13
Output  | 0.00017872 | 0.00017872 | 0.00017872 |   0.0 |  0.00
Modify  | 0.70559    | 0.70559    | 0.70559    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9550.00 ave        9550 max        9550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498302.0 ave      498302 max      498302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498302
Ave neighs/atom = 124.57550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.175721728292, Press = 0.319595323590519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17471.924   -17471.924   -17614.347   -17614.347    275.52668    275.52668    44245.614    44245.614   -229.88281   -229.88281 
   16000   -17476.568   -17476.568   -17616.055   -17616.055    269.84615    269.84615    44193.885    44193.885    1603.6233    1603.6233 
Loop time of 179.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.875 hours/ns, 5.569 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    | 178.51     | 178.51     | 178.51     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22917    | 0.22917    | 0.22917    |   0.0 |  0.13
Output  | 0.00017531 | 0.00017531 | 0.00017531 |   0.0 |  0.00
Modify  | 0.70811    | 0.70811    | 0.70811    |   0.0 |  0.39
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9659.00 ave        9659 max        9659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498668.0 ave      498668 max      498668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498668
Ave neighs/atom = 124.66700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.107811240998, Press = 1.57751659411661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17476.568   -17476.568   -17616.055   -17616.055    269.84615    269.84615    44193.885    44193.885    1603.6233    1603.6233 
   17000   -17472.348   -17472.348   -17615.009   -17615.009    275.98747    275.98747    44248.372    44248.372   -439.68268   -439.68268 
Loop time of 170.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.286 hours/ns, 5.874 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    | 169.21     | 169.21     | 169.21     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22419    | 0.22419    | 0.22419    |   0.0 |  0.13
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.68987    | 0.68987    | 0.68987    |   0.0 |  0.41
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9618.00 ave        9618 max        9618 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498933.0 ave      498933 max      498933 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498933
Ave neighs/atom = 124.73325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.070981426216, Press = 6.28521818751043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17472.348   -17472.348   -17615.009   -17615.009    275.98747    275.98747    44248.372    44248.372   -439.68268   -439.68268 
   18000   -17473.704   -17473.704    -17614.26    -17614.26    271.91396    271.91396     44307.66     44307.66   -2825.7426   -2825.7426 
Loop time of 175.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.865 hours/ns, 5.685 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    | 174.88     | 174.88     | 174.88     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22701    | 0.22701    | 0.22701    |   0.0 |  0.13
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.70392    | 0.70392    | 0.70392    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9538.00 ave        9538 max        9538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498547.0 ave      498547 max      498547 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498547
Ave neighs/atom = 124.63675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.972116635651, Press = -2.57242834878258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17473.704   -17473.704    -17614.26    -17614.26    271.91396    271.91396     44307.66     44307.66   -2825.7426   -2825.7426 
   19000    -17474.57    -17474.57   -17615.767   -17615.767    273.15532    273.15532    44201.634    44201.634    1327.5231    1327.5231 
Loop time of 178.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.611 hours/ns, 5.599 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    | 177.56     | 177.56     | 177.56     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2249     | 0.2249     | 0.2249     |   0.0 |  0.13
Output  | 0.00017669 | 0.00017669 | 0.00017669 |   0.0 |  0.00
Modify  | 0.707      | 0.707      | 0.707      |   0.0 |  0.40
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9458.00 ave        9458 max        9458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498167.0 ave      498167 max      498167 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498167
Ave neighs/atom = 124.54175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.022767076383, Press = 0.600153013983962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17474.57    -17474.57   -17615.767   -17615.767    273.15532    273.15532    44201.634    44201.634    1327.5231    1327.5231 
   20000   -17472.118   -17472.118   -17615.607   -17615.607    277.58907    277.58907    44227.632    44227.632    335.93555    335.93555 
Loop time of 172.553 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.931 hours/ns, 5.795 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    | 171.53     | 171.53     | 171.53     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22539    | 0.22539    | 0.22539    |   0.0 |  0.13
Output  | 0.00017812 | 0.00017812 | 0.00017812 |   0.0 |  0.00
Modify  | 0.69101    | 0.69101    | 0.69101    |   0.0 |  0.40
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9644.00 ave        9644 max        9644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499058.0 ave      499058 max      499058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499058
Ave neighs/atom = 124.76450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.051181342133, Press = 3.39146170190743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17472.118   -17472.118   -17615.607   -17615.607    277.58907    277.58907    44227.632    44227.632    335.93555    335.93555 
   21000    -17470.17    -17470.17   -17613.554   -17613.554    277.38662    277.38662    44258.504    44258.504   -655.92087   -655.92087 
Loop time of 172.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.783 hours/ns, 5.813 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    | 171        | 171        | 171        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2222     | 0.2222     | 0.2222     |   0.0 |  0.13
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.69174    | 0.69174    | 0.69174    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9545.00 ave        9545 max        9545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498809.0 ave      498809 max      498809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498809
Ave neighs/atom = 124.70225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.078801534064, Press = 1.40694345076832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17470.17    -17470.17   -17613.554   -17613.554    277.38662    277.38662    44258.504    44258.504   -655.92087   -655.92087 
   22000   -17475.237   -17475.237    -17617.29    -17617.29     274.8114     274.8114    44225.453    44225.453    277.31052    277.31052 
Loop time of 173.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.087 hours/ns, 5.777 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    | 172.09     | 172.09     | 172.09     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22344    | 0.22344    | 0.22344    |   0.0 |  0.13
Output  | 0.00017745 | 0.00017745 | 0.00017745 |   0.0 |  0.00
Modify  | 0.69682    | 0.69682    | 0.69682    |   0.0 |  0.40
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9513.00 ave        9513 max        9513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498685.0 ave      498685 max      498685 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498685
Ave neighs/atom = 124.67125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.181556217146, Press = 0.736558873120177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17475.237   -17475.237    -17617.29    -17617.29     274.8114     274.8114    44225.453    44225.453    277.31052    277.31052 
   23000    -17474.38    -17474.38   -17615.794   -17615.794    273.57553    273.57553    44195.133    44195.133    1632.0208    1632.0208 
Loop time of 171.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.747 hours/ns, 5.818 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.88     | 170.88     | 170.88     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22363    | 0.22363    | 0.22363    |   0.0 |  0.13
Output  | 0.00017711 | 0.00017711 | 0.00017711 |   0.0 |  0.00
Modify  | 0.68518    | 0.68518    | 0.68518    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9650.00 ave        9650 max        9650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498614.0 ave      498614 max      498614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498614
Ave neighs/atom = 124.65350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.223757282382, Press = 3.0776237559552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17474.38    -17474.38   -17615.794   -17615.794    273.57553    273.57553    44195.133    44195.133    1632.0208    1632.0208 
   24000   -17474.465   -17474.465   -17617.277   -17617.277    276.28011    276.28011    44282.563    44282.563   -2058.2116   -2058.2116 
Loop time of 179.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.808 hours/ns, 5.577 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    | 178.26     | 178.26     | 178.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22947    | 0.22947    | 0.22947    |   0.0 |  0.13
Output  | 0.0014689  | 0.0014689  | 0.0014689  |   0.0 |  0.00
Modify  | 0.71267    | 0.71267    | 0.71267    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9637.00 ave        9637 max        9637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498832.0 ave      498832 max      498832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498832
Ave neighs/atom = 124.70800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.125234404373, Press = 3.55858357602815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17474.465   -17474.465   -17617.277   -17617.277    276.28011    276.28011    44282.563    44282.563   -2058.2116   -2058.2116 
   25000   -17475.889   -17475.889   -17615.207   -17615.207    269.51943    269.51943    44251.297    44251.297   -604.68992   -604.68992 
Loop time of 178.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.698 hours/ns, 5.589 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    | 177.88     | 177.88     | 177.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22588    | 0.22588    | 0.22588    |   0.0 |  0.13
Output  | 0.000175   | 0.000175   | 0.000175   |   0.0 |  0.00
Modify  | 0.70535    | 0.70535    | 0.70535    |   0.0 |  0.39
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9535.00 ave        9535 max        9535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498285.0 ave      498285 max      498285 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498285
Ave neighs/atom = 124.57125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.075905400222, Press = -1.09217376643017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17475.889   -17475.889   -17615.207   -17615.207    269.51943    269.51943    44251.297    44251.297   -604.68992   -604.68992 
   26000   -17476.865   -17476.865    -17619.08    -17619.08    275.12518    275.12518    44217.625    44217.625    395.48425    395.48425 
Loop time of 180.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.181 hours/ns, 5.536 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.61     | 179.61     | 179.61     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2275     | 0.2275     | 0.2275     |   0.0 |  0.13
Output  | 0.0002766  | 0.0002766  | 0.0002766  |   0.0 |  0.00
Modify  | 0.71276    | 0.71276    | 0.71276    |   0.0 |  0.39
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9558.00 ave        9558 max        9558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498403.0 ave      498403 max      498403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498403
Ave neighs/atom = 124.60075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.957930587137, Press = 1.16187330235709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17476.865   -17476.865    -17619.08    -17619.08    275.12518    275.12518    44217.625    44217.625    395.48425    395.48425 
   27000   -17475.003   -17475.003   -17614.043   -17614.043    268.98101    268.98101    44228.442    44228.442    438.50135    438.50135 
Loop time of 173.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.109 hours/ns, 5.774 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    | 172.16     | 172.16     | 172.16     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22686    | 0.22686    | 0.22686    |   0.0 |  0.13
Output  | 0.00022871 | 0.00022871 | 0.00022871 |   0.0 |  0.00
Modify  | 0.69652    | 0.69652    | 0.69652    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9665.00 ave        9665 max        9665 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498590.0 ave      498590 max      498590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498590
Ave neighs/atom = 124.64750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.991696931081, Press = 1.7078605094141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17475.003   -17475.003   -17614.043   -17614.043    268.98101    268.98101    44228.442    44228.442    438.50135    438.50135 
   28000   -17469.146   -17469.146   -17611.807   -17611.807    275.98725    275.98725     44263.21     44263.21   -624.36662   -624.36662 
Loop time of 177.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.344 hours/ns, 5.629 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    | 176.61     | 176.61     | 176.61     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22386    | 0.22386    | 0.22386    |   0.0 |  0.13
Output  | 0.00017749 | 0.00017749 | 0.00017749 |   0.0 |  0.00
Modify  | 0.6982     | 0.6982     | 0.6982     |   0.0 |  0.39
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9551.00 ave        9551 max        9551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498816.0 ave      498816 max      498816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498816
Ave neighs/atom = 124.70400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.043819486503, Press = 1.04466974415673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17469.146   -17469.146   -17611.807   -17611.807    275.98725    275.98725     44263.21     44263.21   -624.36662   -624.36662 
   29000   -17475.725   -17475.725   -17617.372   -17617.372    274.02525    274.02525    44233.352    44233.352   -70.143724   -70.143724 
Loop time of 176.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.080 hours/ns, 5.660 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    | 175.65     | 175.65     | 175.65     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22739    | 0.22739    | 0.22739    |   0.0 |  0.13
Output  | 0.00017258 | 0.00017258 | 0.00017258 |   0.0 |  0.00
Modify  | 0.70683    | 0.70683    | 0.70683    |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9614.00 ave        9614 max        9614 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498417.0 ave      498417 max      498417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498417
Ave neighs/atom = 124.60425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.110846309029, Press = 0.601095750875797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17475.725   -17475.725   -17617.372   -17617.372    274.02525    274.02525    44233.352    44233.352   -70.143724   -70.143724 
   30000   -17472.553   -17472.553   -17614.196   -17614.196    274.01915    274.01915    44228.359    44228.359    489.01388    489.01388 
Loop time of 175.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.768 hours/ns, 5.696 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    | 174.53     | 174.53     | 174.53     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22452    | 0.22452    | 0.22452    |   0.0 |  0.13
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 0.703      | 0.703      | 0.703      |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9520.00 ave        9520 max        9520 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498644.0 ave      498644 max      498644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498644
Ave neighs/atom = 124.66100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.151093187291, Press = 1.17387633265849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17472.553   -17472.553   -17614.196   -17614.196    274.01915    274.01915    44228.359    44228.359    489.01388    489.01388 
   31000   -17471.694   -17471.694   -17613.329   -17613.329    274.00425    274.00425    44253.785    44253.785   -430.25451   -430.25451 
Loop time of 183.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.472 ns/day, 50.890 hours/ns, 5.458 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    | 182.15     | 182.15     | 182.15     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23025    | 0.23025    | 0.23025    |   0.0 |  0.13
Output  | 0.00017523 | 0.00017523 | 0.00017523 |   0.0 |  0.00
Modify  | 0.71701    | 0.71701    | 0.71701    |   0.0 |  0.39
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9656.00 ave        9656 max        9656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498747.0 ave      498747 max      498747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498747
Ave neighs/atom = 124.68675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149832767603, Press = 1.7462980793029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17471.694   -17471.694   -17613.329   -17613.329    274.00425    274.00425    44253.785    44253.785   -430.25451   -430.25451 
   32000   -17473.641   -17473.641   -17615.483   -17615.483    274.40401    274.40401    44259.015    44259.015    -890.8009    -890.8009 
Loop time of 176.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.136 hours/ns, 5.653 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    | 175.85     | 175.85     | 175.85     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22528    | 0.22528    | 0.22528    |   0.0 |  0.13
Output  | 0.00017557 | 0.00017557 | 0.00017557 |   0.0 |  0.00
Modify  | 0.70793    | 0.70793    | 0.70793    |   0.0 |  0.40
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9501.00 ave        9501 max        9501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498512.0 ave      498512 max      498512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498512
Ave neighs/atom = 124.62800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.128267314336, Press = -0.681020001555843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17473.641   -17473.641   -17615.483   -17615.483    274.40401    274.40401    44259.015    44259.015    -890.8009    -890.8009 
   33000   -17475.018   -17475.018   -17616.911   -17616.911    274.50125    274.50125    44181.683    44181.683    2100.0487    2100.0487 
Loop time of 173.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.327 hours/ns, 5.748 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    | 172.96     | 172.96     | 172.96     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2226     | 0.2226     | 0.2226     |   0.0 |  0.13
Output  | 0.00022174 | 0.00022174 | 0.00022174 |   0.0 |  0.00
Modify  | 0.69076    | 0.69076    | 0.69076    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9569.00 ave        9569 max        9569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498426.0 ave      498426 max      498426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498426
Ave neighs/atom = 124.60650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.062811563479, Press = 0.870968691418367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17475.018   -17475.018   -17616.911   -17616.911    274.50125    274.50125    44181.683    44181.683    2100.0487    2100.0487 
   34000   -17475.728   -17475.728    -17618.65    -17618.65    276.49187    276.49187    44243.726    44243.726   -633.22632   -633.22632 
Loop time of 175.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.707 hours/ns, 5.703 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    | 174.32     | 174.32     | 174.32     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22538    | 0.22538    | 0.22538    |   0.0 |  0.13
Output  | 0.00017563 | 0.00017563 | 0.00017563 |   0.0 |  0.00
Modify  | 0.69791    | 0.69791    | 0.69791    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9579.00 ave        9579 max        9579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498914.0 ave      498914 max      498914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498914
Ave neighs/atom = 124.72850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.055521083219, Press = 2.13414050330274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17475.728   -17475.728    -17618.65    -17618.65    276.49187    276.49187    44243.726    44243.726   -633.22632   -633.22632 
   35000    -17476.63    -17476.63    -17614.19    -17614.19    266.11984    266.11984    44255.916    44255.916   -739.80852   -739.80852 
Loop time of 187.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.970 hours/ns, 5.345 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    | 186.02     | 186.02     | 186.02     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23275    | 0.23275    | 0.23275    |   0.0 |  0.12
Output  | 0.0002298  | 0.0002298  | 0.0002298  |   0.0 |  0.00
Modify  | 0.73107    | 0.73107    | 0.73107    |   0.0 |  0.39
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9605.00 ave        9605 max        9605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498588.0 ave      498588 max      498588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498588
Ave neighs/atom = 124.64700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.97888869337, Press = 0.305596257634277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17476.63    -17476.63    -17614.19    -17614.19    266.11984    266.11984    44255.916    44255.916   -739.80852   -739.80852 
   36000   -17474.615   -17474.615    -17615.51    -17615.51    272.57036    272.57036     44218.83     44218.83    651.26112    651.26112 
Loop time of 179.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.722 hours/ns, 5.587 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.96     | 177.96     | 177.96     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2259     | 0.2259     | 0.2259     |   0.0 |  0.13
Output  | 0.00017235 | 0.00017235 | 0.00017235 |   0.0 |  0.00
Modify  | 0.70774    | 0.70774    | 0.70774    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9535.00 ave        9535 max        9535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498544.0 ave      498544 max      498544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498544
Ave neighs/atom = 124.63600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.970882623221, Press = 0.756295299898463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17474.615   -17474.615    -17615.51    -17615.51    272.57036    272.57036     44218.83     44218.83    651.26112    651.26112 
   37000   -17473.379   -17473.379   -17615.356   -17615.356    274.66316    274.66316    44243.201    44243.201   -276.51433   -276.51433 
Loop time of 181.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.553 hours/ns, 5.495 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    | 180.94     | 180.94     | 180.94     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23077    | 0.23077    | 0.23077    |   0.0 |  0.13
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.71459    | 0.71459    | 0.71459    |   0.0 |  0.39
Other   |            | 0.1057     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9607.00 ave        9607 max        9607 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498859.0 ave      498859 max      498859 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498859
Ave neighs/atom = 124.71475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.960377539916, Press = 0.802855963252852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17473.379   -17473.379   -17615.356   -17615.356    274.66316    274.66316    44243.201    44243.201   -276.51433   -276.51433 
   38000   -17480.725   -17480.725   -17617.317   -17617.317    264.24614    264.24614    44203.558    44203.558    988.21909    988.21909 
Loop time of 180.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.218 hours/ns, 5.531 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    | 179.74     | 179.74     | 179.74     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22866    | 0.22866    | 0.22866    |   0.0 |  0.13
Output  | 0.00033102 | 0.00033102 | 0.00033102 |   0.0 |  0.00
Modify  | 0.712      | 0.712      | 0.712      |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9567.00 ave        9567 max        9567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498760.0 ave      498760 max      498760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498760
Ave neighs/atom = 124.69000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.941521593684, Press = 0.822398871843887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17480.725   -17480.725   -17617.317   -17617.317    264.24614    264.24614    44203.558    44203.558    988.21909    988.21909 
   39000   -17472.375   -17472.375   -17614.135   -17614.135    274.24467    274.24467    44249.678    44249.678   -338.12792   -338.12792 
Loop time of 181.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.365 hours/ns, 5.515 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    | 180.26     | 180.26     | 180.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22884    | 0.22884    | 0.22884    |   0.0 |  0.13
Output  | 0.00018085 | 0.00018085 | 0.00018085 |   0.0 |  0.00
Modify  | 0.71634    | 0.71634    | 0.71634    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9644.00 ave        9644 max        9644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498823.0 ave      498823 max      498823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498823
Ave neighs/atom = 124.70575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.918075314231, Press = 1.51934022330816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17472.375   -17472.375   -17614.135   -17614.135    274.24467    274.24467    44249.678    44249.678   -338.12792   -338.12792 
   40000   -17473.818   -17473.818   -17614.142   -17614.142    271.46805    271.46805    44284.534    44284.534   -1806.6337   -1806.6337 
Loop time of 180.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.183 hours/ns, 5.535 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    | 179.61     | 179.61     | 179.61     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22942    | 0.22942    | 0.22942    |   0.0 |  0.13
Output  | 0.00018009 | 0.00018009 | 0.00018009 |   0.0 |  0.00
Modify  | 0.7181     | 0.7181     | 0.7181     |   0.0 |  0.40
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9548.00 ave        9548 max        9548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498605.0 ave      498605 max      498605 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498605
Ave neighs/atom = 124.65125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.90380085774, Press = -0.756484962366518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17473.818   -17473.818   -17614.142   -17614.142    271.46805    271.46805    44284.534    44284.534   -1806.6337   -1806.6337 
   41000   -17477.369   -17477.369   -17617.631   -17617.631    271.34768    271.34768    44178.913    44178.913    2075.6901    2075.6901 
Loop time of 176.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.121 hours/ns, 5.655 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    | 175.81     | 175.81     | 175.81     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22171    | 0.22171    | 0.22171    |   0.0 |  0.13
Output  | 0.00017605 | 0.00017605 | 0.00017605 |   0.0 |  0.00
Modify  | 0.70002    | 0.70002    | 0.70002    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9437.00 ave        9437 max        9437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498412.0 ave      498412 max      498412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498412
Ave neighs/atom = 124.60300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.918386363937, Press = 0.0583377033583777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17477.369   -17477.369   -17617.631   -17617.631    271.34768    271.34768    44178.913    44178.913    2075.6901    2075.6901 
   42000   -17473.485   -17473.485   -17615.306   -17615.306    274.36157    274.36157    44232.631    44232.631    144.48799    144.48799 
Loop time of 170.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.392 hours/ns, 5.861 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    | 169.6      | 169.6      | 169.6      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22332    | 0.22332    | 0.22332    |   0.0 |  0.13
Output  | 0.00017581 | 0.00017581 | 0.00017581 |   0.0 |  0.00
Modify  | 0.68957    | 0.68957    | 0.68957    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9658.00 ave        9658 max        9658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499079.0 ave      499079 max      499079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499079
Ave neighs/atom = 124.76975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.89102513934, Press = 1.31174842220362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17473.485   -17473.485   -17615.306   -17615.306    274.36157    274.36157    44232.631    44232.631    144.48799    144.48799 
   43000   -17477.821   -17477.821   -17620.629   -17620.629    276.27121    276.27121    44253.336    44253.336   -1255.2123   -1255.2123 
Loop time of 174.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.551 hours/ns, 5.721 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    | 173.77     | 173.77     | 173.77     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22273    | 0.22273    | 0.22273    |   0.0 |  0.13
Output  | 0.00017525 | 0.00017525 | 0.00017525 |   0.0 |  0.00
Modify  | 0.69063    | 0.69063    | 0.69063    |   0.0 |  0.40
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9514.00 ave        9514 max        9514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498720.0 ave      498720 max      498720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498720
Ave neighs/atom = 124.68000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.877086344529, Press = 0.10203544156493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17477.821   -17477.821   -17620.629   -17620.629    276.27121    276.27121    44253.336    44253.336   -1255.2123   -1255.2123 
   44000   -17473.757   -17473.757   -17616.908   -17616.908    276.93568    276.93568    44220.284    44220.284    494.58313    494.58313 
Loop time of 170.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.273 hours/ns, 5.876 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    | 169.16     | 169.16     | 169.16     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22056    | 0.22056    | 0.22056    |   0.0 |  0.13
Output  | 0.00017515 | 0.00017515 | 0.00017515 |   0.0 |  0.00
Modify  | 0.69681    | 0.69681    | 0.69681    |   0.0 |  0.41
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9557.00 ave        9557 max        9557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498287.0 ave      498287 max      498287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498287
Ave neighs/atom = 124.57175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.893699702742, Press = 0.0448297886884944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17473.757   -17473.757   -17616.908   -17616.908    276.93568    276.93568    44220.284    44220.284    494.58313    494.58313 
   45000   -17475.472   -17475.472   -17614.272   -17614.272     268.5184     268.5184    44227.227    44227.227      422.453      422.453 
Loop time of 173.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.101 hours/ns, 5.775 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    | 172.13     | 172.13     | 172.13     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22077    | 0.22077    | 0.22077    |   0.0 |  0.13
Output  | 0.00017666 | 0.00017666 | 0.00017666 |   0.0 |  0.00
Modify  | 0.70434    | 0.70434    | 0.70434    |   0.0 |  0.41
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9561.00 ave        9561 max        9561 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498832.0 ave      498832 max      498832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498832
Ave neighs/atom = 124.70800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.893122493505, Press = 0.531284470567166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17475.472   -17475.472   -17614.272   -17614.272     268.5184     268.5184    44227.227    44227.227      422.453      422.453 
   46000   -17472.897   -17472.897   -17615.842   -17615.842    276.53714    276.53714    44239.088    44239.088    -149.5427    -149.5427 
Loop time of 180.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.005 hours/ns, 5.555 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    | 178.98     | 178.98     | 178.98     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22556    | 0.22556    | 0.22556    |   0.0 |  0.13
Output  | 0.00017683 | 0.00017683 | 0.00017683 |   0.0 |  0.00
Modify  | 0.71103    | 0.71103    | 0.71103    |   0.0 |  0.39
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9598.00 ave        9598 max        9598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498638.0 ave      498638 max      498638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498638
Ave neighs/atom = 124.65950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.910566600884, Press = 0.451061644083861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17472.897   -17472.897   -17615.842   -17615.842    276.53714    276.53714    44239.088    44239.088    -149.5427    -149.5427 
   47000   -17479.917   -17479.917   -17618.532   -17618.532     268.1596     268.1596    44228.609    44228.609   -137.76995   -137.76995 
Loop time of 175.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.639 hours/ns, 5.711 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.06     | 174.06     | 174.06     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22482    | 0.22482    | 0.22482    |   0.0 |  0.13
Output  | 0.00017661 | 0.00017661 | 0.00017661 |   0.0 |  0.00
Modify  | 0.71295    | 0.71295    | 0.71295    |   0.0 |  0.41
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9512.00 ave        9512 max        9512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498697.0 ave      498697 max      498697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498697
Ave neighs/atom = 124.67425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.899067301438, Press = 0.471368332786963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17479.917   -17479.917   -17618.532   -17618.532     268.1596     268.1596    44228.609    44228.609   -137.76995   -137.76995 
   48000   -17473.791   -17473.791   -17616.241   -17616.241    275.57798    275.57798    44243.996    44243.996   -366.61763   -366.61763 
Loop time of 168.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.739 hours/ns, 5.943 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    | 167.25     | 167.25     | 167.25     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22003    | 0.22003    | 0.22003    |   0.0 |  0.13
Output  | 0.0001763  | 0.0001763  | 0.0001763  |   0.0 |  0.00
Modify  | 0.68346    | 0.68346    | 0.68346    |   0.0 |  0.41
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9610.00 ave        9610 max        9610 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498772.0 ave      498772 max      498772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498772
Ave neighs/atom = 124.69300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.88101660364, Press = 0.34991644140862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17473.791   -17473.791   -17616.241   -17616.241    275.57798    275.57798    44243.996    44243.996   -366.61763   -366.61763 
   49000   -17481.189   -17481.189   -17619.834   -17619.834    268.21834    268.21834    44214.066    44214.066    292.64513    292.64513 
Loop time of 172.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.792 hours/ns, 5.812 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    | 171.03     | 171.03     | 171.03     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21888    | 0.21888    | 0.21888    |   0.0 |  0.13
Output  | 0.00017568 | 0.00017568 | 0.00017568 |   0.0 |  0.00
Modify  | 0.6959     | 0.6959     | 0.6959     |   0.0 |  0.40
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9481.00 ave        9481 max        9481 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498599.0 ave      498599 max      498599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498599
Ave neighs/atom = 124.64975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.858304646041, Press = 0.18694108473534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17481.189   -17481.189   -17619.834   -17619.834    268.21834    268.21834    44214.066    44214.066    292.64513    292.64513 
   50000   -17473.871   -17473.871   -17615.637   -17615.637    274.25663    274.25663     44226.03     44226.03    394.28643    394.28643 
Loop time of 172.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.885 hours/ns, 5.801 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    | 171.37     | 171.37     | 171.37     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22044    | 0.22044    | 0.22044    |   0.0 |  0.13
Output  | 0.00017327 | 0.00017327 | 0.00017327 |   0.0 |  0.00
Modify  | 0.68684    | 0.68684    | 0.68684    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9631.00 ave        9631 max        9631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498821.0 ave      498821 max      498821 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498821
Ave neighs/atom = 124.70525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.840004084812, Press = 0.920333201287617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17473.871   -17473.871   -17615.637   -17615.637    274.25663    274.25663     44226.03     44226.03    394.28643    394.28643 
   51000   -17475.446   -17475.446   -17616.649   -17616.649     273.1662     273.1662    44280.071    44280.071   -1948.2839   -1948.2839 
Loop time of 169.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.169 hours/ns, 5.889 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    | 168.79     | 168.79     | 168.79     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21929    | 0.21929    | 0.21929    |   0.0 |  0.13
Output  | 0.00017602 | 0.00017602 | 0.00017602 |   0.0 |  0.00
Modify  | 0.69005    | 0.69005    | 0.69005    |   0.0 |  0.41
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9548.00 ave        9548 max        9548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498754.0 ave      498754 max      498754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498754
Ave neighs/atom = 124.68850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.832881984294, Press = 0.251996026532767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17475.446   -17475.446   -17616.649   -17616.649     273.1662     273.1662    44280.071    44280.071   -1948.2839   -1948.2839 
   52000   -17477.837   -17477.837   -17617.257   -17617.257    269.71796    269.71796     44217.11     44217.11    532.98386    532.98386 
Loop time of 176.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 48.988 hours/ns, 5.670 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    | 175.33     | 175.33     | 175.33     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22237    | 0.22237    | 0.22237    |   0.0 |  0.13
Output  | 0.0001759  | 0.0001759  | 0.0001759  |   0.0 |  0.00
Modify  | 0.69965    | 0.69965    | 0.69965    |   0.0 |  0.40
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9591.00 ave        9591 max        9591 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498307.0 ave      498307 max      498307 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498307
Ave neighs/atom = 124.57675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.824243828364, Press = -1.01026331364597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17477.837   -17477.837   -17617.257   -17617.257    269.71796    269.71796     44217.11     44217.11    532.98386    532.98386 
   53000   -17474.211   -17474.211   -17617.229   -17617.229    276.67866    276.67866    44191.601    44191.601    1635.8399    1635.8399 
Loop time of 168.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.512 ns/day, 46.870 hours/ns, 5.927 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    | 167.72     | 167.72     | 167.72     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21857    | 0.21857    | 0.21857    |   0.0 |  0.13
Output  | 0.0001754  | 0.0001754  | 0.0001754  |   0.0 |  0.00
Modify  | 0.68525    | 0.68525    | 0.68525    |   0.0 |  0.41
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9532.00 ave        9532 max        9532 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498815.0 ave      498815 max      498815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498815
Ave neighs/atom = 124.70375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.801198052415, Press = 0.84773254330511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17474.211   -17474.211   -17617.229   -17617.229    276.67866    276.67866    44191.601    44191.601    1635.8399    1635.8399 
   54000   -17474.202   -17474.202   -17615.083   -17615.083    272.54467    272.54467    44240.988    44240.988   -128.36853   -128.36853 
Loop time of 166.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.371 hours/ns, 5.990 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    | 165.93     | 165.93     | 165.93     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22014    | 0.22014    | 0.22014    |   0.0 |  0.13
Output  | 0.00017961 | 0.00017961 | 0.00017961 |   0.0 |  0.00
Modify  | 0.68241    | 0.68241    | 0.68241    |   0.0 |  0.41
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9680.00 ave        9680 max        9680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498953.0 ave      498953 max      498953 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498953
Ave neighs/atom = 124.73825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.8421088737, Press = 0.812404166219137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17474.202   -17474.202   -17615.083   -17615.083    272.54467    272.54467    44240.988    44240.988   -128.36853   -128.36853 
   55000   -17471.743   -17471.743   -17613.616   -17613.616    274.46151    274.46151    44268.922    44268.922   -1161.7929   -1161.7929 
Loop time of 166.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.118 hours/ns, 6.023 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    | 165.03     | 165.03     | 165.03     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21676    | 0.21676    | 0.21676    |   0.0 |  0.13
Output  | 0.00017618 | 0.00017618 | 0.00017618 |   0.0 |  0.00
Modify  | 0.6768     | 0.6768     | 0.6768     |   0.0 |  0.41
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9534.00 ave        9534 max        9534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498659.0 ave      498659 max      498659 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498659
Ave neighs/atom = 124.66475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.858435740155, Press = 0.152824705793245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17471.743   -17471.743   -17613.616   -17613.616    274.46151    274.46151    44268.922    44268.922   -1161.7929   -1161.7929 
   56000   -17478.096   -17478.096   -17617.995   -17617.995    270.64272    270.64272    44214.171    44214.171    575.79228    575.79228 
Loop time of 167.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.433 hours/ns, 5.982 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    | 166.16     | 166.16     | 166.16     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2171     | 0.2171     | 0.2171     |   0.0 |  0.13
Output  | 0.00017664 | 0.00017664 | 0.00017664 |   0.0 |  0.00
Modify  | 0.68324    | 0.68324    | 0.68324    |   0.0 |  0.41
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9465.00 ave        9465 max        9465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498604.0 ave      498604 max      498604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498604
Ave neighs/atom = 124.65100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.840170449526, Press = -0.321152448652485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17478.096   -17478.096   -17617.995   -17617.995    270.64272    270.64272    44214.171    44214.171    575.79228    575.79228 
   57000    -17475.48    -17475.48   -17617.096   -17617.096    273.96489    273.96489    44189.713    44189.713    1751.1455    1751.1455 
Loop time of 175.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.641 hours/ns, 5.711 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.06     | 174.06     | 174.06     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22635    | 0.22635    | 0.22635    |   0.0 |  0.13
Output  | 0.00017609 | 0.00017609 | 0.00017609 |   0.0 |  0.00
Modify  | 0.71086    | 0.71086    | 0.71086    |   0.0 |  0.41
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9594.00 ave        9594 max        9594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498770.0 ave      498770 max      498770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498770
Ave neighs/atom = 124.69250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.860347325071, Press = 1.22417669988523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000    -17475.48    -17475.48   -17617.096   -17617.096    273.96489    273.96489    44189.713    44189.713    1751.1455    1751.1455 
   58000   -17469.213   -17469.213   -17612.813   -17612.813    277.80388    277.80388    44307.259    44307.259   -2506.7506   -2506.7506 
Loop time of 170.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.345 hours/ns, 5.867 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    | 169.42     | 169.42     | 169.42     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2213     | 0.2213     | 0.2213     |   0.0 |  0.13
Output  | 0.00022561 | 0.00022561 | 0.00022561 |   0.0 |  0.00
Modify  | 0.69292    | 0.69292    | 0.69292    |   0.0 |  0.41
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9643.00 ave        9643 max        9643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498996.0 ave      498996 max      498996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498996
Ave neighs/atom = 124.74900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.883088804975, Press = 0.676410967212127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -17469.213   -17469.213   -17612.813   -17612.813    277.80388    277.80388    44307.259    44307.259   -2506.7506   -2506.7506 
   59000   -17475.426   -17475.426   -17615.539   -17615.539    271.05722    271.05722    44230.314    44230.314    238.20216    238.20216 
Loop time of 171.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.751 hours/ns, 5.817 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    | 170.89     | 170.89     | 170.89     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21908    | 0.21908    | 0.21908    |   0.0 |  0.13
Output  | 0.00017785 | 0.00017785 | 0.00017785 |   0.0 |  0.00
Modify  | 0.69236    | 0.69236    | 0.69236    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9531.00 ave        9531 max        9531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498093.0 ave      498093 max      498093 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498093
Ave neighs/atom = 124.52325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.917000360783, Press = -0.239706919304763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -17475.426   -17475.426   -17615.539   -17615.539    271.05722    271.05722    44230.314    44230.314    238.20216    238.20216 
   60000   -17473.268   -17473.268   -17615.924   -17615.924    275.97779    275.97779    44227.023    44227.023    338.96999    338.96999 
Loop time of 169.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.046 hours/ns, 5.904 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    | 168.35     | 168.35     | 168.35     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22007    | 0.22007    | 0.22007    |   0.0 |  0.13
Output  | 0.00017451 | 0.00017451 | 0.00017451 |   0.0 |  0.00
Modify  | 0.69082    | 0.69082    | 0.69082    |   0.0 |  0.41
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9560.00 ave        9560 max        9560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498575.0 ave      498575 max      498575 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498575
Ave neighs/atom = 124.64375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.932535947825, Press = 0.502770657078638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -17473.268   -17473.268   -17615.924   -17615.924    275.97779    275.97779    44227.023    44227.023    338.96999    338.96999 
   61000    -17473.05    -17473.05   -17614.782   -17614.782    274.18864    274.18864    44250.743    44250.743   -521.22084   -521.22084 
Loop time of 171.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.702 hours/ns, 5.823 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    | 170.7      | 170.7      | 170.7      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22325    | 0.22325    | 0.22325    |   0.0 |  0.13
Output  | 0.00017494 | 0.00017494 | 0.00017494 |   0.0 |  0.00
Modify  | 0.69843    | 0.69843    | 0.69843    |   0.0 |  0.41
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9651.00 ave        9651 max        9651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498820.0 ave      498820 max      498820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498820
Ave neighs/atom = 124.70500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.917172374778, Press = 0.331065444868235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000    -17473.05    -17473.05   -17614.782   -17614.782    274.18864    274.18864    44250.743    44250.743   -521.22084   -521.22084 
   62000    -17478.93    -17478.93   -17617.743   -17617.743    268.54259    268.54259    44213.108    44213.108    624.64768    624.64768 
Loop time of 179.669 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.908 hours/ns, 5.566 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    | 178.62     | 178.62     | 178.62     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22697    | 0.22697    | 0.22697    |   0.0 |  0.13
Output  | 0.00017632 | 0.00017632 | 0.00017632 |   0.0 |  0.00
Modify  | 0.71802    | 0.71802    | 0.71802    |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9512.00 ave        9512 max        9512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498535.0 ave      498535 max      498535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498535
Ave neighs/atom = 124.63375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.897690134508, Press = -0.221865231093194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000    -17478.93    -17478.93   -17617.743   -17617.743    268.54259    268.54259    44213.108    44213.108    624.64768    624.64768 
   63000   -17473.596   -17473.596   -17614.379   -17614.379    272.35446    272.35446    44196.238    44196.238    1729.2014    1729.2014 
Loop time of 175.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.782 hours/ns, 5.694 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    | 174.58     | 174.58     | 174.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22591    | 0.22591    | 0.22591    |   0.0 |  0.13
Output  | 0.00017639 | 0.00017639 | 0.00017639 |   0.0 |  0.00
Modify  | 0.70492    | 0.70492    | 0.70492    |   0.0 |  0.40
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9695.00 ave        9695 max        9695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498746.0 ave      498746 max      498746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498746
Ave neighs/atom = 124.68650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.892056064051, Press = 0.850052610837136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -17473.596   -17473.596   -17614.379   -17614.379    272.35446    272.35446    44196.238    44196.238    1729.2014    1729.2014 
   64000   -17477.052   -17477.052   -17615.258   -17615.258    267.37008    267.37008    44281.643    44281.643   -1896.2904   -1896.2904 
Loop time of 178.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.537 hours/ns, 5.607 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    | 177.29     | 177.29     | 177.29     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22422    | 0.22422    | 0.22422    |   0.0 |  0.13
Output  | 0.00017494 | 0.00017494 | 0.00017494 |   0.0 |  0.00
Modify  | 0.70998    | 0.70998    | 0.70998    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9582.00 ave        9582 max        9582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499030.0 ave      499030 max      499030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499030
Ave neighs/atom = 124.75750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.891652018449, Press = 0.767505688979862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -17477.052   -17477.052   -17615.258   -17615.258    267.37008    267.37008    44281.643    44281.643   -1896.2904   -1896.2904 
   65000   -17470.637   -17470.637   -17615.375   -17615.375    280.00546    280.00546    44256.297    44256.297   -711.63633   -711.63633 
Loop time of 171.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.721 hours/ns, 5.821 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    | 170.77     | 170.77     | 170.77     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22192    | 0.22192    | 0.22192    |   0.0 |  0.13
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.69955    | 0.69955    | 0.69955    |   0.0 |  0.41
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9536.00 ave        9536 max        9536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498220.0 ave      498220 max      498220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498220
Ave neighs/atom = 124.55500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.894392753034, Press = -0.339556874081323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -17470.637   -17470.637   -17615.375   -17615.375    280.00546    280.00546    44256.297    44256.297   -711.63633   -711.63633 
   66000   -17475.905   -17475.905   -17617.514   -17617.514     273.9538     273.9538    44208.474    44208.474     930.9232     930.9232 
Loop time of 170.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.473 hours/ns, 5.851 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    | 169.89     | 169.89     | 169.89     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21868    | 0.21868    | 0.21868    |   0.0 |  0.13
Output  | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.00
Modify  | 0.69525    | 0.69525    | 0.69525    |   0.0 |  0.41
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9474.00 ave        9474 max        9474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498577.0 ave      498577 max      498577 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498577
Ave neighs/atom = 124.64425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.908813583796, Press = 0.416225050848311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -17475.905   -17475.905   -17617.514   -17617.514     273.9538     273.9538    44208.474    44208.474     930.9232     930.9232 
   67000   -17470.151   -17470.151   -17613.346   -17613.346    277.01958    277.01958    44254.232    44254.232   -422.34779   -422.34779 
Loop time of 168.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.512 ns/day, 46.857 hours/ns, 5.928 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    | 167.67     | 167.67     | 167.67     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22397    | 0.22397    | 0.22397    |   0.0 |  0.13
Output  | 0.00017272 | 0.00017272 | 0.00017272 |   0.0 |  0.00
Modify  | 0.68583    | 0.68583    | 0.68583    |   0.0 |  0.41
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9749.00 ave        9749 max        9749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498847.0 ave      498847 max      498847 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498847
Ave neighs/atom = 124.71175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.936576743445, Press = 0.603347691666468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -17470.151   -17470.151   -17613.346   -17613.346    277.01958    277.01958    44254.232    44254.232   -422.34779   -422.34779 
   68000   -17476.825   -17476.825    -17617.11    -17617.11    271.39061    271.39061    44238.693    44238.693   -295.92125   -295.92125 
Loop time of 167.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.515 hours/ns, 5.972 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    | 166.45     | 166.45     | 166.45     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21679    | 0.21679    | 0.21679    |   0.0 |  0.13
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.68759    | 0.68759    | 0.68759    |   0.0 |  0.41
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9449.00 ave        9449 max        9449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498590.0 ave      498590 max      498590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498590
Ave neighs/atom = 124.64750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44235.6767560273

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0