# 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 3.8000004738569264*${_u_distance}
variable latticeconst_converted equal 3.8000004738569264*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.80000047385693
Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005
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 (38.000005 38.000005 38.000005)
  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 (38.000005 38.000005 38.000005)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 102.9055*${_u_mass}
variable mass_converted equal 102.9055*1

kim_interactions Rh

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

kim interactions Rh
#=== 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-XXXXXXttiIDx/NiRh.adp.txt Rh
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 102.9055

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 54872.0205274848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*1*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 54872.0205274848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 54872.0205274848 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 9 9 9
  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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22838.129   -22838.129       -23000       -23000       313.15       313.15    54872.021    54872.021    3151.0043    3151.0043 
    1000    -22661.53    -22661.53    -22828.33    -22828.33    322.68702    322.68702    55255.964    55255.964    528.22545    528.22545 
Loop time of 67.0344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.621 hours/ns, 14.918 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.391     | 66.391     | 66.391     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.145      | 0.145      | 0.145      |   0.0 |  0.22
Output  | 0.00046439 | 0.00046439 | 0.00046439 |   0.0 |  0.00
Modify  | 0.42899    | 0.42899    | 0.42899    |   0.0 |  0.64
Other   |            | 0.06907    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -22661.53    -22661.53    -22828.33    -22828.33    322.68702    322.68702    55255.964    55255.964    528.22545    528.22545 
    2000    -22675.37    -22675.37   -22841.484   -22841.484    321.35791    321.35791    55277.382    55277.382   -1569.0031   -1569.0031 
Loop time of 59.7963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.445 ns/day, 16.610 hours/ns, 16.723 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.258     | 59.258     | 59.258     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10078    | 0.10078    | 0.10078    |   0.0 |  0.17
Output  | 0.00016523 | 0.00016523 | 0.00016523 |   0.0 |  0.00
Modify  | 0.37765    | 0.37765    | 0.37765    |   0.0 |  0.63
Other   |            | 0.05973    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406982.0 ave      406982 max      406982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406982
Ave neighs/atom = 101.74550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22675.37    -22675.37   -22841.484   -22841.484    321.35791    321.35791    55277.382    55277.382   -1569.0031   -1569.0031 
    3000   -22670.272   -22670.272   -22831.594   -22831.594    312.08713    312.08713    55271.832    55271.832   -424.01065   -424.01065 
Loop time of 55.3616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.561 ns/day, 15.378 hours/ns, 18.063 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    | 54.858     | 54.858     | 54.858     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081443   | 0.081443   | 0.081443   |   0.0 |  0.15
Output  | 0.00034801 | 0.00034801 | 0.00034801 |   0.0 |  0.00
Modify  | 0.36329    | 0.36329    | 0.36329    |   0.0 |  0.66
Other   |            | 0.05864    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406082.0 ave      406082 max      406082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406082
Ave neighs/atom = 101.52050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22670.272   -22670.272   -22831.594   -22831.594    312.08713    312.08713    55271.832    55271.832   -424.01065   -424.01065 
    4000    -22672.17    -22672.17   -22835.492   -22835.492    315.95775    315.95775    55296.495    55296.495   -1744.8701   -1744.8701 
Loop time of 49.2823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.690 hours/ns, 20.291 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.859     | 48.859     | 48.859     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068712   | 0.068712   | 0.068712   |   0.0 |  0.14
Output  | 0.0001668  | 0.0001668  | 0.0001668  |   0.0 |  0.00
Modify  | 0.3069     | 0.3069     | 0.3069     |   0.0 |  0.62
Other   |            | 0.04732    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406448.0 ave      406448 max      406448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406448
Ave neighs/atom = 101.61200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -22672.17    -22672.17   -22835.492   -22835.492    315.95775    315.95775    55296.495    55296.495   -1744.8701   -1744.8701 
    5000   -22672.669   -22672.669   -22835.884   -22835.884    315.75072    315.75072    55305.458    55305.458   -2390.4218   -2390.4218 
Loop time of 50.2811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.718 ns/day, 13.967 hours/ns, 19.888 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.841     | 49.841     | 49.841     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071035   | 0.071035   | 0.071035   |   0.0 |  0.14
Output  | 0.00011201 | 0.00011201 | 0.00011201 |   0.0 |  0.00
Modify  | 0.31931    | 0.31931    | 0.31931    |   0.0 |  0.64
Other   |            | 0.04933    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405877.0 ave      405877 max      405877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405877
Ave neighs/atom = 101.46925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.731288650878, Press = 649.958872443696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22672.669   -22672.669   -22835.884   -22835.884    315.75072    315.75072    55305.458    55305.458   -2390.4218   -2390.4218 
    6000   -22670.339   -22670.339   -22831.781   -22831.781    312.31933    312.31933     55247.01     55247.01    702.43629    702.43629 
Loop time of 50.4516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.713 ns/day, 14.014 hours/ns, 19.821 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.999     | 49.999     | 49.999     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070797   | 0.070797   | 0.070797   |   0.0 |  0.14
Output  | 0.0001036  | 0.0001036  | 0.0001036  |   0.0 |  0.00
Modify  | 0.33094    | 0.33094    | 0.33094    |   0.0 |  0.66
Other   |            | 0.05058    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406047.0 ave      406047 max      406047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406047
Ave neighs/atom = 101.51175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.690241651747, Press = 22.340274381009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22670.339   -22670.339   -22831.781   -22831.781    312.31933    312.31933     55247.01     55247.01    702.43629    702.43629 
    7000   -22674.125   -22674.125    -22834.62    -22834.62    310.48886    310.48886    55289.488    55289.488   -1511.5626   -1511.5626 
Loop time of 52.8279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.635 ns/day, 14.674 hours/ns, 18.929 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    | 52.345     | 52.345     | 52.345     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076407   | 0.076407   | 0.076407   |   0.0 |  0.14
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 0.35217    | 0.35217    | 0.35217    |   0.0 |  0.67
Other   |            | 0.05441    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406614.0 ave      406614 max      406614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406614
Ave neighs/atom = 101.65350
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 = 313.19347592907, Press = 26.2079268290306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22674.125   -22674.125    -22834.62    -22834.62    310.48886    310.48886    55289.488    55289.488   -1511.5626   -1511.5626 
    8000   -22670.587   -22670.587    -22833.17    -22833.17    314.52764    314.52764    55250.036    55250.036    524.92236    524.92236 
Loop time of 52.0372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.455 hours/ns, 19.217 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    | 51.564     | 51.564     | 51.564     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074385   | 0.074385   | 0.074385   |   0.0 |  0.14
Output  | 0.00011414 | 0.00011414 | 0.00011414 |   0.0 |  0.00
Modify  | 0.34695    | 0.34695    | 0.34695    |   0.0 |  0.67
Other   |            | 0.05191    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406278.0 ave      406278 max      406278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406278
Ave neighs/atom = 101.56950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086924105755, Press = 15.4023365401022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22670.587   -22670.587    -22833.17    -22833.17    314.52764    314.52764    55250.036    55250.036    524.92236    524.92236 
    9000   -22675.054   -22675.054   -22834.239   -22834.239    307.95367    307.95367    55270.849    55270.849   -793.23755   -793.23755 
Loop time of 49.2291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.755 ns/day, 13.675 hours/ns, 20.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.795     | 48.795     | 48.795     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068858   | 0.068858   | 0.068858   |   0.0 |  0.14
Output  | 0.00010704 | 0.00010704 | 0.00010704 |   0.0 |  0.00
Modify  | 0.31736    | 0.31736    | 0.31736    |   0.0 |  0.64
Other   |            | 0.04766    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406426.0 ave      406426 max      406426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406426
Ave neighs/atom = 101.60650
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 = 313.048468090181, Press = 9.25487925822009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22675.054   -22675.054   -22834.239   -22834.239    307.95367    307.95367    55270.849    55270.849   -793.23755   -793.23755 
   10000   -22667.689   -22667.689   -22832.819   -22832.819    319.45431    319.45431    55278.193    55278.193   -736.22951   -736.22951 
Loop time of 47.6256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.814 ns/day, 13.229 hours/ns, 20.997 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.212     | 47.212     | 47.212     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066303   | 0.066303   | 0.066303   |   0.0 |  0.14
Output  | 9.8867e-05 | 9.8867e-05 | 9.8867e-05 |   0.0 |  0.00
Modify  | 0.30331    | 0.30331    | 0.30331    |   0.0 |  0.64
Other   |            | 0.04363    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406462.0 ave      406462 max      406462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406462
Ave neighs/atom = 101.61550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05812241432, Press = 4.36897709482495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22667.689   -22667.689   -22832.819   -22832.819    319.45431    319.45431    55278.193    55278.193   -736.22951   -736.22951 
   11000   -22673.534   -22673.534   -22834.227   -22834.227    310.87059    310.87059    55263.624    55263.624   -339.89667   -339.89667 
Loop time of 47.6018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.815 ns/day, 13.223 hours/ns, 21.008 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.19      | 47.19      | 47.19      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066071   | 0.066071   | 0.066071   |   0.0 |  0.14
Output  | 0.00012457 | 0.00012457 | 0.00012457 |   0.0 |  0.00
Modify  | 0.30261    | 0.30261    | 0.30261    |   0.0 |  0.64
Other   |            | 0.04314    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406305.0 ave      406305 max      406305 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406305
Ave neighs/atom = 101.57625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.252485170696, Press = 5.6539104686335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22673.534   -22673.534   -22834.227   -22834.227    310.87059    310.87059    55263.624    55263.624   -339.89667   -339.89667 
   12000    -22668.13    -22668.13   -22829.491   -22829.491    312.16344    312.16344    55291.349    55291.349   -1204.4802   -1204.4802 
Loop time of 46.9818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.050 hours/ns, 21.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.58      | 46.58      | 46.58      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064869   | 0.064869   | 0.064869   |   0.0 |  0.14
Output  | 0.00010139 | 0.00010139 | 0.00010139 |   0.0 |  0.00
Modify  | 0.29534    | 0.29534    | 0.29534    |   0.0 |  0.63
Other   |            | 0.0413     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406290.0 ave      406290 max      406290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406290
Ave neighs/atom = 101.57250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.430162850225, Press = 0.911405122428584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -22668.13    -22668.13   -22829.491   -22829.491    312.16344    312.16344    55291.349    55291.349   -1204.4802   -1204.4802 
   13000   -22672.288   -22672.288   -22831.852   -22831.852     308.6874     308.6874      55267.7      55267.7   -349.82856   -349.82856 
Loop time of 46.5741 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.177     | 46.177     | 46.177     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064024   | 0.064024   | 0.064024   |   0.0 |  0.14
Output  | 0.00010452 | 0.00010452 | 0.00010452 |   0.0 |  0.00
Modify  | 0.29209    | 0.29209    | 0.29209    |   0.0 |  0.63
Other   |            | 0.04078    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406326.0 ave      406326 max      406326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406326
Ave neighs/atom = 101.58150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.398129534824, Press = 10.2708161590559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22672.288   -22672.288   -22831.852   -22831.852     308.6874     308.6874      55267.7      55267.7   -349.82856   -349.82856 
   14000   -22670.703   -22670.703   -22834.103   -22834.103    316.10923    316.10923    55237.166    55237.166     1175.123     1175.123 
Loop time of 46.8601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.017 hours/ns, 21.340 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.462     | 46.462     | 46.462     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064476   | 0.064476   | 0.064476   |   0.0 |  0.14
Output  | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 |   0.0 |  0.00
Modify  | 0.2921     | 0.2921     | 0.2921     |   0.0 |  0.62
Other   |            | 0.04108    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406435.0 ave      406435 max      406435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406435
Ave neighs/atom = 101.60875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.552475241849, Press = 3.50260674554778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22670.703   -22670.703   -22834.103   -22834.103    316.10923    316.10923    55237.166    55237.166     1175.123     1175.123 
   15000    -22672.85    -22672.85   -22836.401   -22836.401     316.4007     316.4007    55358.896    55358.896    -4820.873    -4820.873 
Loop time of 46.7517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.848 ns/day, 12.987 hours/ns, 21.390 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.355     | 46.355     | 46.355     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06453    | 0.06453    | 0.06453    |   0.0 |  0.14
Output  | 6.8988e-05 | 6.8988e-05 | 6.8988e-05 |   0.0 |  0.00
Modify  | 0.29165    | 0.29165    | 0.29165    |   0.0 |  0.62
Other   |            | 0.04074    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406420.0 ave      406420 max      406420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406420
Ave neighs/atom = 101.60500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.623017056117, Press = 2.28993633182807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -22672.85    -22672.85   -22836.401   -22836.401     316.4007     316.4007    55358.896    55358.896    -4820.873    -4820.873 
   16000   -22673.784   -22673.784    -22834.69    -22834.69    311.28362    311.28362    55304.337    55304.337   -2158.0671   -2158.0671 
Loop time of 46.6782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.966 hours/ns, 21.423 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.281     | 46.281     | 46.281     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064271   | 0.064271   | 0.064271   |   0.0 |  0.14
Output  | 0.00010874 | 0.00010874 | 0.00010874 |   0.0 |  0.00
Modify  | 0.29152    | 0.29152    | 0.29152    |   0.0 |  0.62
Other   |            | 0.04079    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405561.0 ave      405561 max      405561 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405561
Ave neighs/atom = 101.39025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.703503224093, Press = 5.26874716604306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22673.784   -22673.784    -22834.69    -22834.69    311.28362    311.28362    55304.337    55304.337   -2158.0671   -2158.0671 
   17000   -22668.836   -22668.836   -22833.086   -22833.086    317.75334    317.75334    55240.295    55240.295    1010.3593    1010.3593 
Loop time of 45.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.517 hours/ns, 22.192 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.667     | 44.667     | 44.667     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063914   | 0.063914   | 0.063914   |   0.0 |  0.14
Output  | 6.7995e-05 | 6.7995e-05 | 6.7995e-05 |   0.0 |  0.00
Modify  | 0.29027    | 0.29027    | 0.29027    |   0.0 |  0.64
Other   |            | 0.04039    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405968.0 ave      405968 max      405968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405968
Ave neighs/atom = 101.49200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.662961711857, Press = 4.78646720998668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22668.836   -22668.836   -22833.086   -22833.086    317.75334    317.75334    55240.295    55240.295    1010.3593    1010.3593 
   18000   -22674.327   -22674.327    -22834.92    -22834.92    310.67702    310.67702    55228.206    55228.206    1311.2416    1311.2416 
Loop time of 44.2402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.289 hours/ns, 22.604 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.845     | 43.845     | 43.845     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064158   | 0.064158   | 0.064158   |   0.0 |  0.15
Output  | 9.7074e-05 | 9.7074e-05 | 9.7074e-05 |   0.0 |  0.00
Modify  | 0.29058    | 0.29058    | 0.29058    |   0.0 |  0.66
Other   |            | 0.04059    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406561.0 ave      406561 max      406561 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406561
Ave neighs/atom = 101.64025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.681785617307, Press = 3.63732403246946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22674.327   -22674.327    -22834.92    -22834.92    310.67702    310.67702    55228.206    55228.206    1311.2416    1311.2416 
   19000   -22669.433   -22669.433   -22834.201   -22834.201    318.75527    318.75527    55253.687    55253.687    194.72777    194.72777 
Loop time of 43.9857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.218 hours/ns, 22.735 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    | 43.598     | 43.598     | 43.598     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062831   | 0.062831   | 0.062831   |   0.0 |  0.14
Output  | 6.7726e-05 | 6.7726e-05 | 6.7726e-05 |   0.0 |  0.00
Modify  | 0.28593    | 0.28593    | 0.28593    |   0.0 |  0.65
Other   |            | 0.03899    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406635.0 ave      406635 max      406635 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406635
Ave neighs/atom = 101.65875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.774874558925, Press = 3.47564619789897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22669.433   -22669.433   -22834.201   -22834.201    318.75527    318.75527    55253.687    55253.687    194.72777    194.72777 
   20000   -22673.739   -22673.739   -22834.383   -22834.383    310.77643    310.77643    55274.308    55274.308   -808.89737   -808.89737 
Loop time of 44.1597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.267 hours/ns, 22.645 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.774     | 43.774     | 43.774     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062485   | 0.062485   | 0.062485   |   0.0 |  0.14
Output  | 6.6282e-05 | 6.6282e-05 | 6.6282e-05 |   0.0 |  0.00
Modify  | 0.28455    | 0.28455    | 0.28455    |   0.0 |  0.64
Other   |            | 0.03851    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406454.0 ave      406454 max      406454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406454
Ave neighs/atom = 101.61350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.811658743583, Press = 0.347406450025353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22673.739   -22673.739   -22834.383   -22834.383    310.77643    310.77643    55274.308    55274.308   -808.89737   -808.89737 
   21000   -22671.419   -22671.419   -22832.089   -22832.089    310.82527    310.82527    55294.931    55294.931   -1512.5207   -1512.5207 
Loop time of 44.5094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.117     | 44.117     | 44.117     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063581   | 0.063581   | 0.063581   |   0.0 |  0.14
Output  | 0.00020134 | 0.00020134 | 0.00020134 |   0.0 |  0.00
Modify  | 0.28921    | 0.28921    | 0.28921    |   0.0 |  0.65
Other   |            | 0.03987    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406270.0 ave      406270 max      406270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406270
Ave neighs/atom = 101.56750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.817991790839, Press = 2.38221853272282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22671.419   -22671.419   -22832.089   -22832.089    310.82527    310.82527    55294.931    55294.931   -1512.5207   -1512.5207 
   22000   -22675.592   -22675.592   -22835.973   -22835.973    310.26824    310.26824    55277.095    55277.095    -1020.246    -1020.246 
Loop time of 43.9702 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.58      | 43.58      | 43.58      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062451   | 0.062451   | 0.062451   |   0.0 |  0.14
Output  | 0.00010414 | 0.00010414 | 0.00010414 |   0.0 |  0.00
Modify  | 0.28723    | 0.28723    | 0.28723    |   0.0 |  0.65
Other   |            | 0.04015    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406172.0 ave      406172 max      406172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406172
Ave neighs/atom = 101.54300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.747505069872, Press = 3.61339708848035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22675.592   -22675.592   -22835.973   -22835.973    310.26824    310.26824    55277.095    55277.095    -1020.246    -1020.246 
   23000   -22671.272   -22671.272   -22832.231   -22832.231    311.38492    311.38492    55252.671    55252.671    495.25094    495.25094 
Loop time of 43.8934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.193 hours/ns, 22.782 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.503     | 43.503     | 43.503     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062695   | 0.062695   | 0.062695   |   0.0 |  0.14
Output  | 9.2593e-05 | 9.2593e-05 | 9.2593e-05 |   0.0 |  0.00
Modify  | 0.28752    | 0.28752    | 0.28752    |   0.0 |  0.66
Other   |            | 0.04003    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406238.0 ave      406238 max      406238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406238
Ave neighs/atom = 101.55950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.670175291113, Press = 5.90578206229188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22671.272   -22671.272   -22832.231   -22832.231    311.38492    311.38492    55252.671    55252.671    495.25094    495.25094 
   24000   -22677.072   -22677.072   -22834.566   -22834.566    304.68397    304.68397    55203.224    55203.224    2517.4526    2517.4526 
Loop time of 44.1743 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.271 hours/ns, 22.638 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.782     | 43.782     | 43.782     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062873   | 0.062873   | 0.062873   |   0.0 |  0.14
Output  | 0.00011797 | 0.00011797 | 0.00011797 |   0.0 |  0.00
Modify  | 0.28836    | 0.28836    | 0.28836    |   0.0 |  0.65
Other   |            | 0.04084    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406386.0 ave      406386 max      406386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406386
Ave neighs/atom = 101.59650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.513232956912, Press = 4.39642941984183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22677.072   -22677.072   -22834.566   -22834.566    304.68397    304.68397    55203.224    55203.224    2517.4526    2517.4526 
   25000   -22671.761   -22671.761   -22835.318   -22835.318    316.41217    316.41217    55239.367    55239.367    815.62764    815.62764 
Loop time of 44.3843 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.947 ns/day, 12.329 hours/ns, 22.530 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.995     | 43.995     | 43.995     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06257    | 0.06257    | 0.06257    |   0.0 |  0.14
Output  | 8.7292e-05 | 8.7292e-05 | 8.7292e-05 |   0.0 |  0.00
Modify  | 0.28666    | 0.28666    | 0.28666    |   0.0 |  0.65
Other   |            | 0.03957    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406663.0 ave      406663 max      406663 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406663
Ave neighs/atom = 101.66575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.487396054391, Press = 1.23608378830978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22671.761   -22671.761   -22835.318   -22835.318    316.41217    316.41217    55239.367    55239.367    815.62764    815.62764 
   26000   -22673.002   -22673.002   -22833.723   -22833.723    310.92521    310.92521    55257.005    55257.005    118.21136    118.21136 
Loop time of 44.1818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.794     | 43.794     | 43.794     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062645   | 0.062645   | 0.062645   |   0.0 |  0.14
Output  | 9.5242e-05 | 9.5242e-05 | 9.5242e-05 |   0.0 |  0.00
Modify  | 0.28569    | 0.28569    | 0.28569    |   0.0 |  0.65
Other   |            | 0.03923    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406492.0 ave      406492 max      406492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406492
Ave neighs/atom = 101.62300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382009322662, Press = 1.60294304968044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22673.002   -22673.002   -22833.723   -22833.723    310.92521    310.92521    55257.005    55257.005    118.21136    118.21136 
   27000   -22673.799   -22673.799    -22835.94    -22835.94     313.6729     313.6729    55250.743    55250.743    202.30034    202.30034 
Loop time of 44.2915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.901     | 43.901     | 43.901     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062979   | 0.062979   | 0.062979   |   0.0 |  0.14
Output  | 9.2699e-05 | 9.2699e-05 | 9.2699e-05 |   0.0 |  0.00
Modify  | 0.2873     | 0.2873     | 0.2873     |   0.0 |  0.65
Other   |            | 0.04012    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406367.0 ave      406367 max      406367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406367
Ave neighs/atom = 101.59175
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 = 313.386287755653, Press = 0.947882172495151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22673.799   -22673.799    -22835.94    -22835.94     313.6729     313.6729    55250.743    55250.743    202.30034    202.30034 
   28000   -22675.522   -22675.522   -22837.349   -22837.349    313.06458    313.06458    55287.487    55287.487   -1700.2004   -1700.2004 
Loop time of 44.2072 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.280 hours/ns, 22.621 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.818     | 43.818     | 43.818     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062848   | 0.062848   | 0.062848   |   0.0 |  0.14
Output  | 9.9061e-05 | 9.9061e-05 | 9.9061e-05 |   0.0 |  0.00
Modify  | 0.28641    | 0.28641    | 0.28641    |   0.0 |  0.65
Other   |            | 0.03969    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406447.0 ave      406447 max      406447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406447
Ave neighs/atom = 101.61175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351490124675, Press = -1.10037669507694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22675.522   -22675.522   -22837.349   -22837.349    313.06458    313.06458    55287.487    55287.487   -1700.2004   -1700.2004 
   29000   -22668.559   -22668.559   -22831.846   -22831.846       315.89       315.89    55337.566    55337.566   -3455.8515   -3455.8515 
Loop time of 43.9005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.195 hours/ns, 22.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.51      | 43.51      | 43.51      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062448   | 0.062448   | 0.062448   |   0.0 |  0.14
Output  | 6.9096e-05 | 6.9096e-05 | 6.9096e-05 |   0.0 |  0.00
Modify  | 0.28765    | 0.28765    | 0.28765    |   0.0 |  0.66
Other   |            | 0.04057    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406083.0 ave      406083 max      406083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406083
Ave neighs/atom = 101.52075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371327808587, Press = 0.978003050701595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22668.559   -22668.559   -22831.846   -22831.846       315.89       315.89    55337.566    55337.566   -3455.8515   -3455.8515 
   30000   -22672.589   -22672.589   -22834.686   -22834.686    313.58786    313.58786    55261.668    55261.668   -260.76724   -260.76724 
Loop time of 43.7256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.976 ns/day, 12.146 hours/ns, 22.870 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.337     | 43.337     | 43.337     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062414   | 0.062414   | 0.062414   |   0.0 |  0.14
Output  | 6.7781e-05 | 6.7781e-05 | 6.7781e-05 |   0.0 |  0.00
Modify  | 0.28659    | 0.28659    | 0.28659    |   0.0 |  0.66
Other   |            | 0.03964    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405848.0 ave      405848 max      405848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405848
Ave neighs/atom = 101.46200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.361428236144, Press = 2.67641270273451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22672.589   -22672.589   -22834.686   -22834.686    313.58786    313.58786    55261.668    55261.668   -260.76724   -260.76724 
   31000   -22667.516   -22667.516   -22831.791   -22831.791    317.80185    317.80185     55278.87     55278.87   -781.89419   -781.89419 
Loop time of 44.4972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.360 hours/ns, 22.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.108     | 44.108     | 44.108     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062821   | 0.062821   | 0.062821   |   0.0 |  0.14
Output  | 9.754e-05  | 9.754e-05  | 9.754e-05  |   0.0 |  0.00
Modify  | 0.28682    | 0.28682    | 0.28682    |   0.0 |  0.64
Other   |            | 0.03995    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406390.0 ave      406390 max      406390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406390
Ave neighs/atom = 101.59750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.36831113893, Press = 2.06904914069981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22667.516   -22667.516   -22831.791   -22831.791    317.80185    317.80185     55278.87     55278.87   -781.89419   -781.89419 
   32000   -22673.321   -22673.321   -22836.138   -22836.138    314.98175    314.98175     55270.75     55270.75   -812.52046   -812.52046 
Loop time of 44.2368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.288 hours/ns, 22.606 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.846     | 43.846     | 43.846     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062876   | 0.062876   | 0.062876   |   0.0 |  0.14
Output  | 6.7258e-05 | 6.7258e-05 | 6.7258e-05 |   0.0 |  0.00
Modify  | 0.28738    | 0.28738    | 0.28738    |   0.0 |  0.65
Other   |            | 0.04015    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406428.0 ave      406428 max      406428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406428
Ave neighs/atom = 101.60700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.4240058539, Press = 2.46194593110781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22673.321   -22673.321   -22836.138   -22836.138    314.98175    314.98175     55270.75     55270.75   -812.52046   -812.52046 
   33000   -22667.967   -22667.967   -22832.219   -22832.219    317.75588    317.75588    55215.984    55215.984     2122.269     2122.269 
Loop time of 44.4043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.335 hours/ns, 22.520 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.013     | 44.013     | 44.013     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062773   | 0.062773   | 0.062773   |   0.0 |  0.14
Output  | 8.1522e-05 | 8.1522e-05 | 8.1522e-05 |   0.0 |  0.00
Modify  | 0.28794    | 0.28794    | 0.28794    |   0.0 |  0.65
Other   |            | 0.04069    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406212.0 ave      406212 max      406212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406212
Ave neighs/atom = 101.55300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.471096595144, Press = 2.54102176887734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22667.967   -22667.967   -22832.219   -22832.219    317.75588    317.75588    55215.984    55215.984     2122.269     2122.269 
   34000    -22673.44    -22673.44   -22834.146   -22834.146    310.89604    310.89604    55183.701    55183.701    3388.1481    3388.1481 
Loop time of 43.4402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.067 hours/ns, 23.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.049     | 43.049     | 43.049     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062594   | 0.062594   | 0.062594   |   0.0 |  0.14
Output  | 9.6413e-05 | 9.6413e-05 | 9.6413e-05 |   0.0 |  0.00
Modify  | 0.28833    | 0.28833    | 0.28833    |   0.0 |  0.66
Other   |            | 0.04042    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406732.0 ave      406732 max      406732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406732
Ave neighs/atom = 101.68300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.547276773866, Press = 0.850723646393194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -22673.44    -22673.44   -22834.146   -22834.146    310.89604    310.89604    55183.701    55183.701    3388.1481    3388.1481 
   35000   -22667.407   -22667.407   -22828.698   -22828.698     312.0298     312.0298    55244.064    55244.064    1145.3629    1145.3629 
Loop time of 43.4431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.068 hours/ns, 23.019 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.051     | 43.051     | 43.051     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062752   | 0.062752   | 0.062752   |   0.0 |  0.14
Output  | 6.8722e-05 | 6.8722e-05 | 6.8722e-05 |   0.0 |  0.00
Modify  | 0.28831    | 0.28831    | 0.28831    |   0.0 |  0.66
Other   |            | 0.04087    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406931.0 ave      406931 max      406931 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406931
Ave neighs/atom = 101.73275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.545948420865, Press = 0.776255196386769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22667.407   -22667.407   -22828.698   -22828.698     312.0298     312.0298    55244.064    55244.064    1145.3629    1145.3629 
   36000   -22672.657   -22672.657   -22835.933   -22835.933    315.86765    315.86765    55252.636    55252.636    45.499343    45.499343 
Loop time of 43.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.062 hours/ns, 23.029 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.032     | 43.032     | 43.032     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062711   | 0.062711   | 0.062711   |   0.0 |  0.14
Output  | 6.8149e-05 | 6.8149e-05 | 6.8149e-05 |   0.0 |  0.00
Modify  | 0.28838    | 0.28838    | 0.28838    |   0.0 |  0.66
Other   |            | 0.04129    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406645.0 ave      406645 max      406645 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406645
Ave neighs/atom = 101.66125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.593870488547, Press = 0.763486040995146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22672.657   -22672.657   -22835.933   -22835.933    315.86765    315.86765    55252.636    55252.636    45.499343    45.499343 
   37000   -22664.274   -22664.274   -22827.221   -22827.221    315.23291    315.23291     55270.57     55270.57      144.551      144.551 
Loop time of 43.6113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.114 hours/ns, 22.930 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.222     | 43.222     | 43.222     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062909   | 0.062909   | 0.062909   |   0.0 |  0.14
Output  | 9.4569e-05 | 9.4569e-05 | 9.4569e-05 |   0.0 |  0.00
Modify  | 0.28668    | 0.28668    | 0.28668    |   0.0 |  0.66
Other   |            | 0.03968    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406324.0 ave      406324 max      406324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406324
Ave neighs/atom = 101.58100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.610950337194, Press = 0.833732371346558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22664.274   -22664.274   -22827.221   -22827.221    315.23291    315.23291     55270.57     55270.57      144.551      144.551 
   38000   -22673.224   -22673.224   -22835.656   -22835.656    314.23682    314.23682    55273.229    55273.229   -925.47031   -925.47031 
Loop time of 43.3311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.994 ns/day, 12.036 hours/ns, 23.078 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.942     | 42.942     | 42.942     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063037   | 0.063037   | 0.063037   |   0.0 |  0.15
Output  | 6.8494e-05 | 6.8494e-05 | 6.8494e-05 |   0.0 |  0.00
Modify  | 0.28628    | 0.28628    | 0.28628    |   0.0 |  0.66
Other   |            | 0.0396     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406558.0 ave      406558 max      406558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406558
Ave neighs/atom = 101.63950
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 = 313.650681472431, Press = 1.99482503854793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22673.224   -22673.224   -22835.656   -22835.656    314.23682    314.23682    55273.229    55273.229   -925.47031   -925.47031 
   39000   -22669.019   -22669.019   -22831.772   -22831.772    314.85723    314.85723    55274.227    55274.227   -456.24599   -456.24599 
Loop time of 43.4938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.986 ns/day, 12.082 hours/ns, 22.992 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.104     | 43.104     | 43.104     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06268    | 0.06268    | 0.06268    |   0.0 |  0.14
Output  | 9.6917e-05 | 9.6917e-05 | 9.6917e-05 |   0.0 |  0.00
Modify  | 0.28674    | 0.28674    | 0.28674    |   0.0 |  0.66
Other   |            | 0.03975    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406400.0 ave      406400 max      406400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406400
Ave neighs/atom = 101.60000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.675170792599, Press = 3.21566655472917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22669.019   -22669.019   -22831.772   -22831.772    314.85723    314.85723    55274.227    55274.227   -456.24599   -456.24599 
   40000   -22674.267   -22674.267   -22837.645   -22837.645    316.06582    316.06582    55217.249    55217.249    1571.9872    1571.9872 
Loop time of 43.4533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.070 hours/ns, 23.013 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.063     | 43.063     | 43.063     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062913   | 0.062913   | 0.062913   |   0.0 |  0.14
Output  | 6.9612e-05 | 6.9612e-05 | 6.9612e-05 |   0.0 |  0.00
Modify  | 0.28691    | 0.28691    | 0.28691    |   0.0 |  0.66
Other   |            | 0.04023    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406339.0 ave      406339 max      406339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406339
Ave neighs/atom = 101.58475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.683081125809, Press = 2.15461654159982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -22674.267   -22674.267   -22837.645   -22837.645    316.06582    316.06582    55217.249    55217.249    1571.9872    1571.9872 
   41000   -22673.658   -22673.658    -22834.65    -22834.65    311.45121    311.45121    55211.956    55211.956    2118.5302    2118.5302 
Loop time of 43.9167 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.524     | 43.524     | 43.524     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063033   | 0.063033   | 0.063033   |   0.0 |  0.14
Output  | 6.6587e-05 | 6.6587e-05 | 6.6587e-05 |   0.0 |  0.00
Modify  | 0.28847    | 0.28847    | 0.28847    |   0.0 |  0.66
Other   |            | 0.04098    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406578.0 ave      406578 max      406578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406578
Ave neighs/atom = 101.64450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.663095029869, Press = 1.15864078826507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -22673.658   -22673.658    -22834.65    -22834.65    311.45121    311.45121    55211.956    55211.956    2118.5302    2118.5302 
   42000   -22675.433   -22675.433   -22836.269   -22836.269    311.14858    311.14858    55242.706    55242.706    568.99325    568.99325 
Loop time of 44.2048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.813     | 43.813     | 43.813     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062832   | 0.062832   | 0.062832   |   0.0 |  0.14
Output  | 9.1985e-05 | 9.1985e-05 | 9.1985e-05 |   0.0 |  0.00
Modify  | 0.28831    | 0.28831    | 0.28831    |   0.0 |  0.65
Other   |            | 0.04101    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406683.0 ave      406683 max      406683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406683
Ave neighs/atom = 101.67075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.574425446893, Press = 0.333810759649969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -22675.433   -22675.433   -22836.269   -22836.269    311.14858    311.14858    55242.706    55242.706    568.99325    568.99325 
   43000   -22670.827   -22670.827   -22833.222   -22833.222     314.1645     314.1645    55265.056    55265.056   -246.66317   -246.66317 
Loop time of 44.1342 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.259 hours/ns, 22.658 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.742     | 43.742     | 43.742     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062632   | 0.062632   | 0.062632   |   0.0 |  0.14
Output  | 6.9481e-05 | 6.9481e-05 | 6.9481e-05 |   0.0 |  0.00
Modify  | 0.28845    | 0.28845    | 0.28845    |   0.0 |  0.65
Other   |            | 0.04084    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406319.0 ave      406319 max      406319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406319
Ave neighs/atom = 101.57975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.544422920469, Press = 0.78747700457806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -22670.827   -22670.827   -22833.222   -22833.222     314.1645     314.1645    55265.056    55265.056   -246.66317   -246.66317 
   44000   -22674.648   -22674.648   -22836.696   -22836.696    313.49274    313.49274    55272.742    55272.742   -946.98218   -946.98218 
Loop time of 44.1937 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.797     | 43.797     | 43.797     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06333    | 0.06333    | 0.06333    |   0.0 |  0.14
Output  | 6.8513e-05 | 6.8513e-05 | 6.8513e-05 |   0.0 |  0.00
Modify  | 0.29156    | 0.29156    | 0.29156    |   0.0 |  0.66
Other   |            | 0.04141    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406412.0 ave      406412 max      406412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406412
Ave neighs/atom = 101.60300
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 = 313.497022662756, Press = 0.965997851612154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -22674.648   -22674.648   -22836.696   -22836.696    313.49274    313.49274    55272.742    55272.742   -946.98218   -946.98218 
   45000   -22668.218   -22668.218   -22833.962   -22833.962    320.64296    320.64296    55266.291    55266.291   -268.60576   -268.60576 
Loop time of 43.8628 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.970 ns/day, 12.184 hours/ns, 22.798 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.471     | 43.471     | 43.471     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062843   | 0.062843   | 0.062843   |   0.0 |  0.14
Output  | 9.1943e-05 | 9.1943e-05 | 9.1943e-05 |   0.0 |  0.00
Modify  | 0.2881     | 0.2881     | 0.2881     |   0.0 |  0.66
Other   |            | 0.04078    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406273.0 ave      406273 max      406273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406273
Ave neighs/atom = 101.56825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.49329846761, Press = 1.26608018706073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -22668.218   -22668.218   -22833.962   -22833.962    320.64296    320.64296    55266.291    55266.291   -268.60576   -268.60576 
   46000   -22672.225   -22672.225   -22833.643   -22833.643    312.27297    312.27297    55244.332    55244.332    711.24739    711.24739 
Loop time of 43.9563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.561     | 43.561     | 43.561     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062872   | 0.062872   | 0.062872   |   0.0 |  0.14
Output  | 9.8283e-05 | 9.8283e-05 | 9.8283e-05 |   0.0 |  0.00
Modify  | 0.28993    | 0.28993    | 0.28993    |   0.0 |  0.66
Other   |            | 0.04251    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406432.0 ave      406432 max      406432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406432
Ave neighs/atom = 101.60800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.468422137405, Press = 1.10119029611322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -22672.225   -22672.225   -22833.643   -22833.643    312.27297    312.27297    55244.332    55244.332    711.24739    711.24739 
   47000   -22674.486   -22674.486   -22834.751   -22834.751     310.0439     310.0439    55235.532    55235.532    937.13977    937.13977 
Loop time of 44.2505 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.292 hours/ns, 22.599 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.859     | 43.859     | 43.859     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062823   | 0.062823   | 0.062823   |   0.0 |  0.14
Output  | 6.8547e-05 | 6.8547e-05 | 6.8547e-05 |   0.0 |  0.00
Modify  | 0.28816    | 0.28816    | 0.28816    |   0.0 |  0.65
Other   |            | 0.04091    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406394.0 ave      406394 max      406394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406394
Ave neighs/atom = 101.59850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.480213553232, Press = 1.17242237897664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -22674.486   -22674.486   -22834.751   -22834.751     310.0439     310.0439    55235.532    55235.532    937.13977    937.13977 
   48000   -22667.125   -22667.125    -22831.38    -22831.38    317.76152    317.76152    55273.489    55273.489   -294.96351   -294.96351 
Loop time of 44.1511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.76      | 43.76      | 43.76      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06252    | 0.06252    | 0.06252    |   0.0 |  0.14
Output  | 6.9769e-05 | 6.9769e-05 | 6.9769e-05 |   0.0 |  0.00
Modify  | 0.28802    | 0.28802    | 0.28802    |   0.0 |  0.65
Other   |            | 0.04064    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406524.0 ave      406524 max      406524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406524
Ave neighs/atom = 101.63100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.514661466545, Press = 0.312682031585829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -22667.125   -22667.125    -22831.38    -22831.38    317.76152    317.76152    55273.489    55273.489   -294.96351   -294.96351 
   49000   -22674.231   -22674.231   -22835.394   -22835.394    311.78077    311.78077     55282.31     55282.31   -1182.0924   -1182.0924 
Loop time of 44.1618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.772     | 43.772     | 43.772     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06272    | 0.06272    | 0.06272    |   0.0 |  0.14
Output  | 8.926e-05  | 8.926e-05  | 8.926e-05  |   0.0 |  0.00
Modify  | 0.28693    | 0.28693    | 0.28693    |   0.0 |  0.65
Other   |            | 0.04007    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406214.0 ave      406214 max      406214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406214
Ave neighs/atom = 101.55350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.512891851828, Press = 0.383131264884835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -22674.231   -22674.231   -22835.394   -22835.394    311.78077    311.78077     55282.31     55282.31   -1182.0924   -1182.0924 
   50000   -22669.659   -22669.659   -22832.727   -22832.727    315.46577    315.46577    55319.751    55319.751   -2643.7218   -2643.7218 
Loop time of 44.0525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.664     | 43.664     | 43.664     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062777   | 0.062777   | 0.062777   |   0.0 |  0.14
Output  | 6.9794e-05 | 6.9794e-05 | 6.9794e-05 |   0.0 |  0.00
Modify  | 0.2861     | 0.2861     | 0.2861     |   0.0 |  0.65
Other   |            | 0.03975    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406113.0 ave      406113 max      406113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406113
Ave neighs/atom = 101.52825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.554355763068, Press = 0.183412446321758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -22669.659   -22669.659   -22832.727   -22832.727    315.46577    315.46577    55319.751    55319.751   -2643.7218   -2643.7218 
   51000   -22672.199   -22672.199   -22833.949   -22833.949    312.91642    312.91642    55287.777    55287.777   -1361.5522   -1361.5522 
Loop time of 44.2589 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.294 hours/ns, 22.594 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.871     | 43.871     | 43.871     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062216   | 0.062216   | 0.062216   |   0.0 |  0.14
Output  | 6.9273e-05 | 6.9273e-05 | 6.9273e-05 |   0.0 |  0.00
Modify  | 0.286      | 0.286      | 0.286      |   0.0 |  0.65
Other   |            | 0.03957    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405976.0 ave      405976 max      405976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405976
Ave neighs/atom = 101.49400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.580984442859, Press = 1.37071702897941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -22672.199   -22672.199   -22833.949   -22833.949    312.91642    312.91642    55287.777    55287.777   -1361.5522   -1361.5522 
   52000   -22669.948   -22669.948   -22831.286   -22831.286    312.12015    312.12015    55254.276    55254.276    446.56204    446.56204 
Loop time of 44.2618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.873     | 43.873     | 43.873     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062824   | 0.062824   | 0.062824   |   0.0 |  0.14
Output  | 9.6664e-05 | 9.6664e-05 | 9.6664e-05 |   0.0 |  0.00
Modify  | 0.28623    | 0.28623    | 0.28623    |   0.0 |  0.65
Other   |            | 0.03975    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406267.0 ave      406267 max      406267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406267
Ave neighs/atom = 101.56675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.555423272848, Press = 1.29356229810126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -22669.948   -22669.948   -22831.286   -22831.286    312.12015    312.12015    55254.276    55254.276    446.56204    446.56204 
   53000   -22676.549   -22676.549    -22836.54    -22836.54    309.51287    309.51287    55247.752    55247.752    145.17474    145.17474 
Loop time of 44.2207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.284 hours/ns, 22.614 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.831     | 43.831     | 43.831     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062703   | 0.062703   | 0.062703   |   0.0 |  0.14
Output  | 8.7136e-05 | 8.7136e-05 | 8.7136e-05 |   0.0 |  0.00
Modify  | 0.28715    | 0.28715    | 0.28715    |   0.0 |  0.65
Other   |            | 0.04001    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406533.0 ave      406533 max      406533 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406533
Ave neighs/atom = 101.63325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.512474007718, Press = 1.11118884373226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -22676.549   -22676.549    -22836.54    -22836.54    309.51287    309.51287    55247.752    55247.752    145.17474    145.17474 
   54000   -22670.101   -22670.101   -22833.148   -22833.148    315.42484    315.42484    55264.149    55264.149   -143.27696   -143.27696 
Loop time of 43.4992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.986 ns/day, 12.083 hours/ns, 22.989 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.108     | 43.108     | 43.108     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062909   | 0.062909   | 0.062909   |   0.0 |  0.14
Output  | 9.6147e-05 | 9.6147e-05 | 9.6147e-05 |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  0.66
Other   |            | 0.04059    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406496.0 ave      406496 max      406496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406496
Ave neighs/atom = 101.62400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465149721541, Press = 1.52301140634899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -22670.101   -22670.101   -22833.148   -22833.148    315.42484    315.42484    55264.149    55264.149   -143.27696   -143.27696 
   55000   -22678.061   -22678.061   -22838.592   -22838.592    310.55787    310.55787    55223.532    55223.532    1284.9173    1284.9173 
Loop time of 43.4818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.09      | 43.09      | 43.09      |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062794   | 0.062794   | 0.062794   |   0.0 |  0.14
Output  | 6.876e-05  | 6.876e-05  | 6.876e-05  |   0.0 |  0.00
Modify  | 0.28812    | 0.28812    | 0.28812    |   0.0 |  0.66
Other   |            | 0.04102    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406398.0 ave      406398 max      406398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406398
Ave neighs/atom = 101.59950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.443224076963, Press = 1.01525426810431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -22678.061   -22678.061   -22838.592   -22838.592    310.55787    310.55787    55223.532    55223.532    1284.9173    1284.9173 
   56000    -22670.58    -22670.58   -22831.859   -22831.859    312.00517    312.00517    55244.261    55244.261    843.77131    843.77131 
Loop time of 43.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.978 ns/day, 12.134 hours/ns, 22.892 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.294     | 43.294     | 43.294     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062462   | 0.062462   | 0.062462   |   0.0 |  0.14
Output  | 6.8332e-05 | 6.8332e-05 | 6.8332e-05 |   0.0 |  0.00
Modify  | 0.28655    | 0.28655    | 0.28655    |   0.0 |  0.66
Other   |            | 0.03979    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406406.0 ave      406406 max      406406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406406
Ave neighs/atom = 101.60150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.400014136329, Press = 0.0307177616919028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000    -22670.58    -22670.58   -22831.859   -22831.859    312.00517    312.00517    55244.261    55244.261    843.77131    843.77131 
   57000   -22673.403   -22673.403   -22833.594   -22833.594    309.89936    309.89936    55272.505    55272.505   -609.26314   -609.26314 
Loop time of 44.2972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.950 ns/day, 12.305 hours/ns, 22.575 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.906     | 43.906     | 43.906     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063195   | 0.063195   | 0.063195   |   0.0 |  0.14
Output  | 0.00010389 | 0.00010389 | 0.00010389 |   0.0 |  0.00
Modify  | 0.28766    | 0.28766    | 0.28766    |   0.0 |  0.65
Other   |            | 0.04074    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406570.0 ave      406570 max      406570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406570
Ave neighs/atom = 101.64250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.380540251278, Press = -0.6285898173554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -22673.403   -22673.403   -22833.594   -22833.594    309.89936    309.89936    55272.505    55272.505   -609.26314   -609.26314 
   58000   -22668.894   -22668.894   -22832.174   -22832.174    315.87675    315.87675    55282.064    55282.064   -986.46439   -986.46439 
Loop time of 44.3142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.950 ns/day, 12.309 hours/ns, 22.566 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    | 43.922     | 43.922     | 43.922     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062666   | 0.062666   | 0.062666   |   0.0 |  0.14
Output  | 6.9002e-05 | 6.9002e-05 | 6.9002e-05 |   0.0 |  0.00
Modify  | 0.28849    | 0.28849    | 0.28849    |   0.0 |  0.65
Other   |            | 0.04117    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406257.0 ave      406257 max      406257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406257
Ave neighs/atom = 101.56425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371854845173, Press = 0.31227338604303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -22668.894   -22668.894   -22832.174   -22832.174    315.87675    315.87675    55282.064    55282.064   -986.46439   -986.46439 
   59000   -22675.409   -22675.409   -22834.088   -22834.088    306.97551    306.97551    55291.162    55291.162   -1475.3577   -1475.3577 
Loop time of 44.2845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.301 hours/ns, 22.581 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    | 43.892     | 43.892     | 43.892     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062631   | 0.062631   | 0.062631   |   0.0 |  0.14
Output  | 7.0077e-05 | 7.0077e-05 | 7.0077e-05 |   0.0 |  0.00
Modify  | 0.28862    | 0.28862    | 0.28862    |   0.0 |  0.65
Other   |            | 0.04131    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406524.0 ave      406524 max      406524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406524
Ave neighs/atom = 101.63100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385972196522, Press = 0.913918351435722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -22675.409   -22675.409   -22834.088   -22834.088    306.97551    306.97551    55291.162    55291.162   -1475.3577   -1475.3577 
   60000   -22669.308   -22669.308   -22833.217   -22833.217    317.09334    317.09334    55278.813    55278.813   -917.51226   -917.51226 
Loop time of 44.2625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.872     | 43.872     | 43.872     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062495   | 0.062495   | 0.062495   |   0.0 |  0.14
Output  | 9.2295e-05 | 9.2295e-05 | 9.2295e-05 |   0.0 |  0.00
Modify  | 0.28773    | 0.28773    | 0.28773    |   0.0 |  0.65
Other   |            | 0.04048    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406162.0 ave      406162 max      406162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406162
Ave neighs/atom = 101.54050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382924462505, Press = 1.14829277721114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -22669.308   -22669.308   -22833.217   -22833.217    317.09334    317.09334    55278.813    55278.813   -917.51226   -917.51226 
   61000   -22673.016   -22673.016    -22835.68    -22835.68    314.68391    314.68391    55239.876    55239.876    686.79247    686.79247 
Loop time of 44.2049 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.814     | 43.814     | 43.814     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062807   | 0.062807   | 0.062807   |   0.0 |  0.14
Output  | 6.8946e-05 | 6.8946e-05 | 6.8946e-05 |   0.0 |  0.00
Modify  | 0.2879     | 0.2879     | 0.2879     |   0.0 |  0.65
Other   |            | 0.04052    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406321.0 ave      406321 max      406321 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406321
Ave neighs/atom = 101.58025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.366175593383, Press = 0.833369680873454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -22673.016   -22673.016    -22835.68    -22835.68    314.68391    314.68391    55239.876    55239.876    686.79247    686.79247 
   62000   -22666.373   -22666.373   -22834.624   -22834.624    325.49296    325.49296    55265.494    55265.494    -236.2805    -236.2805 
Loop time of 43.7772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.386     | 43.386     | 43.386     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062762   | 0.062762   | 0.062762   |   0.0 |  0.14
Output  | 9.2135e-05 | 9.2135e-05 | 9.2135e-05 |   0.0 |  0.00
Modify  | 0.28764    | 0.28764    | 0.28764    |   0.0 |  0.66
Other   |            | 0.04024    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406421.0 ave      406421 max      406421 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406421
Ave neighs/atom = 101.60525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.396880246182, Press = 0.491126692703107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -22666.373   -22666.373   -22834.624   -22834.624    325.49296    325.49296    55265.494    55265.494    -236.2805    -236.2805 
   63000   -22672.409   -22672.409   -22835.462   -22835.462    315.43572    315.43572    55281.021    55281.021   -1123.9808   -1123.9808 
Loop time of 43.7795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.387     | 43.387     | 43.387     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062489   | 0.062489   | 0.062489   |   0.0 |  0.14
Output  | 6.878e-05  | 6.878e-05  | 6.878e-05  |   0.0 |  0.00
Modify  | 0.28901    | 0.28901    | 0.28901    |   0.0 |  0.66
Other   |            | 0.04107    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406325.0 ave      406325 max      406325 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406325
Ave neighs/atom = 101.58125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.399273141793, Press = 0.561284065344055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -22672.409   -22672.409   -22835.462   -22835.462    315.43572    315.43572    55281.021    55281.021   -1123.9808   -1123.9808 
   64000   -22677.549   -22677.549   -22836.013   -22836.013    306.55943    306.55943    55309.168    55309.168   -2585.0375   -2585.0375 
Loop time of 43.9431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.552     | 43.552     | 43.552     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062599   | 0.062599   | 0.062599   |   0.0 |  0.14
Output  | 6.8838e-05 | 6.8838e-05 | 6.8838e-05 |   0.0 |  0.00
Modify  | 0.28807    | 0.28807    | 0.28807    |   0.0 |  0.66
Other   |            | 0.04064    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406044.0 ave      406044 max      406044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406044
Ave neighs/atom = 101.51100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385079359964, Press = 1.21836405415317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -22677.549   -22677.549   -22836.013   -22836.013    306.55943    306.55943    55309.168    55309.168   -2585.0375   -2585.0375 
   65000    -22669.31    -22669.31   -22832.677   -22832.677    316.04539    316.04539    55265.383    55265.383   -174.01781   -174.01781 
Loop time of 44.5994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.937 ns/day, 12.389 hours/ns, 22.422 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.202     | 44.202     | 44.202     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063292   | 0.063292   | 0.063292   |   0.0 |  0.14
Output  | 9.4832e-05 | 9.4832e-05 | 9.4832e-05 |   0.0 |  0.00
Modify  | 0.29255    | 0.29255    | 0.29255    |   0.0 |  0.66
Other   |            | 0.04159    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405884.0 ave      405884 max      405884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405884
Ave neighs/atom = 101.47100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.368053094529, Press = 1.26789690254277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000    -22669.31    -22669.31   -22832.677   -22832.677    316.04539    316.04539    55265.383    55265.383   -174.01781   -174.01781 
   66000   -22673.098   -22673.098   -22833.972   -22833.972    311.22156    311.22156    55228.557    55228.557    1243.9973    1243.9973 
Loop time of 44.2169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.282 hours/ns, 22.616 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.825     | 43.825     | 43.825     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062836   | 0.062836   | 0.062836   |   0.0 |  0.14
Output  | 6.9166e-05 | 6.9166e-05 | 6.9166e-05 |   0.0 |  0.00
Modify  | 0.28823    | 0.28823    | 0.28823    |   0.0 |  0.65
Other   |            | 0.04073    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406291.0 ave      406291 max      406291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406291
Ave neighs/atom = 101.57275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.379880318098, Press = 1.22570544452501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -22673.098   -22673.098   -22833.972   -22833.972    311.22156    311.22156    55228.557    55228.557    1243.9973    1243.9973 
   67000   -22671.157   -22671.157   -22832.343   -22832.343    311.82526    311.82526    55234.431    55234.431    1205.9899    1205.9899 
Loop time of 44.0091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.225 hours/ns, 22.723 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.618     | 43.618     | 43.618     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062645   | 0.062645   | 0.062645   |   0.0 |  0.14
Output  | 6.9439e-05 | 6.9439e-05 | 6.9439e-05 |   0.0 |  0.00
Modify  | 0.28789    | 0.28789    | 0.28789    |   0.0 |  0.65
Other   |            | 0.04039    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406756.0 ave      406756 max      406756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406756
Ave neighs/atom = 101.68900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40377088042, Press = 0.786089105728581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -22671.157   -22671.157   -22832.343   -22832.343    311.82526    311.82526    55234.431    55234.431    1205.9899    1205.9899 
   68000   -22675.086   -22675.086   -22835.313   -22835.313    309.97043    309.97043    55255.946    55255.946   -73.911633   -73.911633 
Loop time of 43.9524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.561     | 43.561     | 43.561     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062387   | 0.062387   | 0.062387   |   0.0 |  0.14
Output  | 9.4898e-05 | 9.4898e-05 | 9.4898e-05 |   0.0 |  0.00
Modify  | 0.28823    | 0.28823    | 0.28823    |   0.0 |  0.66
Other   |            | 0.04068    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406713.0 ave      406713 max      406713 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406713
Ave neighs/atom = 101.67825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.4240206046, Press = 0.815540217214999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -22675.086   -22675.086   -22835.313   -22835.313    309.97043    309.97043    55255.946    55255.946   -73.911633   -73.911633 
   69000   -22668.573   -22668.573   -22832.457   -22832.457    317.04439    317.04439    55269.191    55269.191   -373.19998   -373.19998 
Loop time of 44.2108 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.281 hours/ns, 22.619 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.815     | 43.815     | 43.815     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06282    | 0.06282    | 0.06282    |   0.0 |  0.14
Output  | 6.8172e-05 | 6.8172e-05 | 6.8172e-05 |   0.0 |  0.00
Modify  | 0.29011    | 0.29011    | 0.29011    |   0.0 |  0.66
Other   |            | 0.04246    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406434.0 ave      406434 max      406434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406434
Ave neighs/atom = 101.60850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.433042513754, Press = 0.671529264889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -22668.573   -22668.573   -22832.457   -22832.457    317.04439    317.04439    55269.191    55269.191   -373.19998   -373.19998 
   70000   -22673.518   -22673.518   -22836.912   -22836.912    316.09655    316.09655    55264.003    55264.003    -576.0888    -576.0888 
Loop time of 44.4379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.344 hours/ns, 22.503 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.037     | 44.037     | 44.037     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062759   | 0.062759   | 0.062759   |   0.0 |  0.14
Output  | 8.0343e-05 | 8.0343e-05 | 8.0343e-05 |   0.0 |  0.00
Modify  | 0.29322    | 0.29322    | 0.29322    |   0.0 |  0.66
Other   |            | 0.04532    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406342.0 ave      406342 max      406342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406342
Ave neighs/atom = 101.58550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.416926803496, Press = 0.621866743057923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -22673.518   -22673.518   -22836.912   -22836.912    316.09655    316.09655    55264.003    55264.003    -576.0888    -576.0888 
   71000   -22670.282   -22670.282   -22832.358   -22832.358    313.54712    313.54712    55252.918    55252.918    358.74094    358.74094 
Loop time of 44.2234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.832     | 43.832     | 43.832     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06263    | 0.06263    | 0.06263    |   0.0 |  0.14
Output  | 8.9224e-05 | 8.9224e-05 | 8.9224e-05 |   0.0 |  0.00
Modify  | 0.28832    | 0.28832    | 0.28832    |   0.0 |  0.65
Other   |            | 0.0406     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406208.0 ave      406208 max      406208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406208
Ave neighs/atom = 101.55200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.434686208704, Press = 0.904059388786262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -22670.282   -22670.282   -22832.358   -22832.358    313.54712    313.54712    55252.918    55252.918    358.74094    358.74094 
   72000    -22674.74    -22674.74   -22835.499   -22835.499    311.00001    311.00001    55237.412    55237.412    750.11849    750.11849 
Loop time of 44.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.299 hours/ns, 22.586 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.885     | 43.885     | 43.885     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062741   | 0.062741   | 0.062741   |   0.0 |  0.14
Output  | 9.7197e-05 | 9.7197e-05 | 9.7197e-05 |   0.0 |  0.00
Modify  | 0.28738    | 0.28738    | 0.28738    |   0.0 |  0.65
Other   |            | 0.04017    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406516.0 ave      406516 max      406516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406516
Ave neighs/atom = 101.62900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.429610635108, Press = 0.616866652697957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000    -22674.74    -22674.74   -22835.499   -22835.499    311.00001    311.00001    55237.412    55237.412    750.11849    750.11849 
   73000   -22671.415   -22671.415   -22834.531   -22834.531    315.55886    315.55886    55257.906    55257.906   -116.93272   -116.93272 
Loop time of 44.1477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.263 hours/ns, 22.651 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.757     | 43.757     | 43.757     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062603   | 0.062603   | 0.062603   |   0.0 |  0.14
Output  | 9.7405e-05 | 9.7405e-05 | 9.7405e-05 |   0.0 |  0.00
Modify  | 0.28774    | 0.28774    | 0.28774    |   0.0 |  0.65
Other   |            | 0.04068    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406554.0 ave      406554 max      406554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406554
Ave neighs/atom = 101.63850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.422118651112, Press = 0.314676864745247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000   -22671.415   -22671.415   -22834.531   -22834.531    315.55886    315.55886    55257.906    55257.906   -116.93272   -116.93272 
   74000   -22672.187   -22672.187   -22834.669   -22834.669     314.3331     314.3331    55293.893    55293.893   -1741.4208   -1741.4208 
Loop time of 43.9515 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.559     | 43.559     | 43.559     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062863   | 0.062863   | 0.062863   |   0.0 |  0.14
Output  | 9.3991e-05 | 9.3991e-05 | 9.3991e-05 |   0.0 |  0.00
Modify  | 0.28883    | 0.28883    | 0.28883    |   0.0 |  0.66
Other   |            | 0.04092    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406516.0 ave      406516 max      406516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406516
Ave neighs/atom = 101.62900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.409620336066, Press = 0.251368405998908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000   -22672.187   -22672.187   -22834.669   -22834.669     314.3331     314.3331    55293.893    55293.893   -1741.4208   -1741.4208 
   75000   -22672.406   -22672.406   -22834.429   -22834.429     313.4446     313.4446    55297.759    55297.759   -1911.9875   -1911.9875 
Loop time of 43.7941 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.403     | 43.403     | 43.403     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06277    | 0.06277    | 0.06277    |   0.0 |  0.14
Output  | 6.9009e-05 | 6.9009e-05 | 6.9009e-05 |   0.0 |  0.00
Modify  | 0.28786    | 0.28786    | 0.28786    |   0.0 |  0.66
Other   |            | 0.04065    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406327.0 ave      406327 max      406327 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406327
Ave neighs/atom = 101.58175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41737401656, Press = 0.639380350169829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -22672.406   -22672.406   -22834.429   -22834.429     313.4446     313.4446    55297.759    55297.759   -1911.9875   -1911.9875 
   76000   -22672.109   -22672.109   -22831.044   -22831.044    307.47073    307.47073    55270.816    55270.816   -425.30753   -425.30753 
Loop time of 44.4363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.343 hours/ns, 22.504 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.044     | 44.044     | 44.044     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062837   | 0.062837   | 0.062837   |   0.0 |  0.14
Output  | 6.8649e-05 | 6.8649e-05 | 6.8649e-05 |   0.0 |  0.00
Modify  | 0.28878    | 0.28878    | 0.28878    |   0.0 |  0.65
Other   |            | 0.04104    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406228.0 ave      406228 max      406228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406228
Ave neighs/atom = 101.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40664551262, Press = 0.921900595652149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000   -22672.109   -22672.109   -22831.044   -22831.044    307.47073    307.47073    55270.816    55270.816   -425.30753   -425.30753 
   77000   -22672.521   -22672.521   -22833.203   -22833.203    310.84858    310.84858    55184.258    55184.258    3500.1649    3500.1649 
Loop time of 44.1978 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.809     | 43.809     | 43.809     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062724   | 0.062724   | 0.062724   |   0.0 |  0.14
Output  | 9.4428e-05 | 9.4428e-05 | 9.4428e-05 |   0.0 |  0.00
Modify  | 0.28658    | 0.28658    | 0.28658    |   0.0 |  0.65
Other   |            | 0.03964    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406386.0 ave      406386 max      406386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406386
Ave neighs/atom = 101.59650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.389625168027, Press = 1.09383978824776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -22672.521   -22672.521   -22833.203   -22833.203    310.84858    310.84858    55184.258    55184.258    3500.1649    3500.1649 
   78000   -22667.799   -22667.799   -22832.682   -22832.682    318.97685    318.97685    55205.852    55205.852     2593.657     2593.657 
Loop time of 44.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.947 ns/day, 12.326 hours/ns, 22.536 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    | 43.982     | 43.982     | 43.982     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062826   | 0.062826   | 0.062826   |   0.0 |  0.14
Output  | 6.8733e-05 | 6.8733e-05 | 6.8733e-05 |   0.0 |  0.00
Modify  | 0.28759    | 0.28759    | 0.28759    |   0.0 |  0.65
Other   |            | 0.04051    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        407084.0 ave      407084 max      407084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407084
Ave neighs/atom = 101.77100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.368886747233, Press = 0.283581792667447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -22667.799   -22667.799   -22832.682   -22832.682    318.97685    318.97685    55205.852    55205.852     2593.657     2593.657 
   79000   -22674.091   -22674.091   -22835.677   -22835.677    312.59935    312.59935    55243.701    55243.701    498.82713    498.82713 
Loop time of 43.4462 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.054     | 43.054     | 43.054     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062923   | 0.062923   | 0.062923   |   0.0 |  0.14
Output  | 6.9387e-05 | 6.9387e-05 | 6.9387e-05 |   0.0 |  0.00
Modify  | 0.28827    | 0.28827    | 0.28827    |   0.0 |  0.66
Other   |            | 0.0409     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406926.0 ave      406926 max      406926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406926
Ave neighs/atom = 101.73150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.378695056216, Press = -0.0187313292349099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -22674.091   -22674.091   -22835.677   -22835.677    312.59935    312.59935    55243.701    55243.701    498.82713    498.82713 
   80000   -22669.564   -22669.564   -22834.094   -22834.094    318.29505    318.29505     55280.91     55280.91   -940.57057   -940.57057 
Loop time of 43.4757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.077 hours/ns, 23.001 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.085     | 43.085     | 43.085     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062697   | 0.062697   | 0.062697   |   0.0 |  0.14
Output  | 9.1279e-05 | 9.1279e-05 | 9.1279e-05 |   0.0 |  0.00
Modify  | 0.28745    | 0.28745    | 0.28745    |   0.0 |  0.66
Other   |            | 0.04065    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406530.0 ave      406530 max      406530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406530
Ave neighs/atom = 101.63250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.405472265753, Press = 0.295559028113904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000   -22669.564   -22669.564   -22834.094   -22834.094    318.29505    318.29505     55280.91     55280.91   -940.57057   -940.57057 
   81000   -22675.553   -22675.553   -22836.468   -22836.468    311.30107    311.30107    55283.376    55283.376   -1458.0191   -1458.0191 
Loop time of 43.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.049 hours/ns, 23.053 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.989     | 42.989     | 42.989     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062529   | 0.062529   | 0.062529   |   0.0 |  0.14
Output  | 6.8848e-05 | 6.8848e-05 | 6.8848e-05 |   0.0 |  0.00
Modify  | 0.28651    | 0.28651    | 0.28651    |   0.0 |  0.66
Other   |            | 0.03979    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406095.0 ave      406095 max      406095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406095
Ave neighs/atom = 101.52375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.396263378494, Press = 0.254830334255013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   81000   -22675.553   -22675.553   -22836.468   -22836.468    311.30107    311.30107    55283.376    55283.376   -1458.0191   -1458.0191 
   82000   -22672.031   -22672.031   -22831.172   -22831.172    307.86952    307.86952    55256.477    55256.477     317.4112     317.4112 
Loop time of 43.6896 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 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    | 43.301     | 43.301     | 43.301     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0622     | 0.0622     | 0.0622     |   0.0 |  0.14
Output  | 8.718e-05  | 8.718e-05  | 8.718e-05  |   0.0 |  0.00
Modify  | 0.28662    | 0.28662    | 0.28662    |   0.0 |  0.66
Other   |            | 0.03975    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406146.0 ave      406146 max      406146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406146
Ave neighs/atom = 101.53650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.39289249999, Press = 0.860037968536246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   82000   -22672.031   -22672.031   -22831.172   -22831.172    307.86952    307.86952    55256.477    55256.477     317.4112     317.4112 
   83000   -22673.964   -22673.964   -22833.208   -22833.208    308.06988    308.06988     55178.99     55178.99    3633.8841    3633.8841 
Loop time of 43.4593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.069     | 43.069     | 43.069     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062939   | 0.062939   | 0.062939   |   0.0 |  0.14
Output  | 9.6927e-05 | 9.6927e-05 | 9.6927e-05 |   0.0 |  0.00
Modify  | 0.28707    | 0.28707    | 0.28707    |   0.0 |  0.66
Other   |            | 0.04032    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406519.0 ave      406519 max      406519 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406519
Ave neighs/atom = 101.62975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.393592388855, Press = 1.3205836071341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   83000   -22673.964   -22673.964   -22833.208   -22833.208    308.06988    308.06988     55178.99     55178.99    3633.8841    3633.8841 
   84000   -22669.934   -22669.934   -22833.056   -22833.056    315.57033    315.57033    55229.497    55229.497    1406.5488    1406.5488 
Loop time of 43.5135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.986 ns/day, 12.087 hours/ns, 22.981 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.121     | 43.121     | 43.121     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062687   | 0.062687   | 0.062687   |   0.0 |  0.14
Output  | 6.7164e-05 | 6.7164e-05 | 6.7164e-05 |   0.0 |  0.00
Modify  | 0.28883    | 0.28883    | 0.28883    |   0.0 |  0.66
Other   |            | 0.04107    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        407090.0 ave      407090 max      407090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407090
Ave neighs/atom = 101.77250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.384255161551, Press = 0.333972930988038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   84000   -22669.934   -22669.934   -22833.056   -22833.056    315.57033    315.57033    55229.497    55229.497    1406.5488    1406.5488 
   85000     -22674.7     -22674.7   -22835.637   -22835.637    311.34315    311.34315    55235.635    55235.635    881.70745    881.70745 
Loop time of 43.5554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.099 hours/ns, 22.959 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.163     | 43.163     | 43.163     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062919   | 0.062919   | 0.062919   |   0.0 |  0.14
Output  | 9.2965e-05 | 9.2965e-05 | 9.2965e-05 |   0.0 |  0.00
Modify  | 0.2884     | 0.2884     | 0.2884     |   0.0 |  0.66
Other   |            | 0.04052    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406802.0 ave      406802 max      406802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406802
Ave neighs/atom = 101.70050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.360327268746, Press = 0.200558310509105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   85000     -22674.7     -22674.7   -22835.637   -22835.637    311.34315    311.34315    55235.635    55235.635    881.70745    881.70745 
   86000   -22669.137   -22669.137   -22829.595   -22829.595    310.41758    310.41758    55265.922    55265.922    25.928855    25.928855 
Loop time of 43.9035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.195 hours/ns, 22.777 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.511     | 43.511     | 43.511     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062556   | 0.062556   | 0.062556   |   0.0 |  0.14
Output  | 6.8229e-05 | 6.8229e-05 | 6.8229e-05 |   0.0 |  0.00
Modify  | 0.28871    | 0.28871    | 0.28871    |   0.0 |  0.66
Other   |            | 0.04079    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406486.0 ave      406486 max      406486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406486
Ave neighs/atom = 101.62150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.352738643524, Press = 0.123236938713835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   86000   -22669.137   -22669.137   -22829.595   -22829.595    310.41758    310.41758    55265.922    55265.922    25.928855    25.928855 
   87000   -22676.891   -22676.891   -22837.975   -22837.975    311.62841    311.62841    55299.574    55299.574   -2392.0938   -2392.0938 
Loop time of 44.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.939 ns/day, 12.377 hours/ns, 22.442 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.163     | 44.163     | 44.163     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063253   | 0.063253   | 0.063253   |   0.0 |  0.14
Output  | 6.9271e-05 | 6.9271e-05 | 6.9271e-05 |   0.0 |  0.00
Modify  | 0.29164    | 0.29164    | 0.29164    |   0.0 |  0.65
Other   |            | 0.04116    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406507.0 ave      406507 max      406507 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406507
Ave neighs/atom = 101.62675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.331486826585, Press = 0.281339663441584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   87000   -22676.891   -22676.891   -22837.975   -22837.975    311.62841    311.62841    55299.574    55299.574   -2392.0938   -2392.0938 
   88000   -22672.053   -22672.053   -22834.518   -22834.518    314.29971    314.29971    55309.678    55309.678   -2433.2066   -2433.2066 
Loop time of 44.1171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.725     | 43.725     | 43.725     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062671   | 0.062671   | 0.062671   |   0.0 |  0.14
Output  | 9.3812e-05 | 9.3812e-05 | 9.3812e-05 |   0.0 |  0.00
Modify  | 0.28848    | 0.28848    | 0.28848    |   0.0 |  0.65
Other   |            | 0.04086    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405926.0 ave      405926 max      405926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405926
Ave neighs/atom = 101.48150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.322784757535, Press = 1.47575857433093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   88000   -22672.053   -22672.053   -22834.518   -22834.518    314.29971    314.29971    55309.678    55309.678   -2433.2066   -2433.2066 
   89000   -22675.573   -22675.573   -22836.526   -22836.526    311.37432    311.37432    55247.843    55247.843    356.72891    356.72891 
Loop time of 43.9575 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.210 hours/ns, 22.749 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.565     | 43.565     | 43.565     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062888   | 0.062888   | 0.062888   |   0.0 |  0.14
Output  | 6.9028e-05 | 6.9028e-05 | 6.9028e-05 |   0.0 |  0.00
Modify  | 0.28869    | 0.28869    | 0.28869    |   0.0 |  0.66
Other   |            | 0.04108    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        405876.0 ave      405876 max      405876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405876
Ave neighs/atom = 101.46900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310002362689, Press = 0.902934884020907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   89000   -22675.573   -22675.573   -22836.526   -22836.526    311.37432    311.37432    55247.843    55247.843    356.72891    356.72891 
   90000   -22668.945   -22668.945   -22833.737   -22833.737    318.80215    318.80215    55235.859    55235.859    1202.1461    1202.1461 
Loop time of 43.8698 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.186 hours/ns, 22.795 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.477     | 43.477     | 43.477     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06308    | 0.06308    | 0.06308    |   0.0 |  0.14
Output  | 6.8061e-05 | 6.8061e-05 | 6.8061e-05 |   0.0 |  0.00
Modify  | 0.28851    | 0.28851    | 0.28851    |   0.0 |  0.66
Other   |            | 0.04097    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406268.0 ave      406268 max      406268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406268
Ave neighs/atom = 101.56700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.304071747941, Press = 0.53553658540214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   90000   -22668.945   -22668.945   -22833.737   -22833.737    318.80215    318.80215    55235.859    55235.859    1202.1461    1202.1461 
   91000   -22676.652   -22676.652   -22835.371   -22835.371    307.05217    307.05217    55234.703    55234.703     825.4903     825.4903 
Loop time of 43.9883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.219 hours/ns, 22.733 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.597     | 43.597     | 43.597     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062752   | 0.062752   | 0.062752   |   0.0 |  0.14
Output  | 9.0733e-05 | 9.0733e-05 | 9.0733e-05 |   0.0 |  0.00
Modify  | 0.28806    | 0.28806    | 0.28806    |   0.0 |  0.65
Other   |            | 0.0406     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        406501.0 ave      406501 max      406501 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406501
Ave neighs/atom = 101.62525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
55258.3773713979

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0