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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8296494334936138*${_u_distance}
variable latticeconst_converted equal 2.8296494334936138*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.82964943349361
Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXlafMpm/Fe_nmFe.2021.mod.adp.txt Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22656.7650870723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22656.7650870723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22656.7650870723 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_906654900816_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 = 8.1965966
  ghost atom cutoff = 8.1965966
  binsize = 4.0982983, bins = 7 7 7
  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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8670.2224   -8670.2224   -8751.1375   -8751.1375       313.15       313.15    22656.765    22656.765    3814.6518    3814.6518 
    1000    -8584.885    -8584.885   -8664.0766   -8664.0766    306.47978    306.47978    22859.458    22859.458    3493.7971    3493.7971 
Loop time of 80.1295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 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    | 79.078     | 79.078     | 79.078     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21662    | 0.21662    | 0.21662    |   0.0 |  0.27
Output  | 0.00034097 | 0.00034097 | 0.00034097 |   0.0 |  0.00
Modify  | 0.72272    | 0.72272    | 0.72272    |   0.0 |  0.90
Other   |            | 0.1117     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180000.0 ave      180000 max      180000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180000
Ave neighs/atom = 90.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8584.885    -8584.885   -8664.0766   -8664.0766    306.47978    306.47978    22859.458    22859.458    3493.7971    3493.7971 
    2000   -8585.2753   -8585.2753   -8669.6645   -8669.6645    326.59508    326.59508    22887.716    22887.716    685.73256    685.73256 
Loop time of 83.3516 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.037 ns/day, 23.153 hours/ns, 11.997 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    | 82.27      | 82.27      | 82.27      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22287    | 0.22287    | 0.22287    |   0.0 |  0.27
Output  | 0.00019315 | 0.00019315 | 0.00019315 |   0.0 |  0.00
Modify  | 0.7483     | 0.7483     | 0.7483     |   0.0 |  0.90
Other   |            | 0.1102     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180192.0 ave      180192 max      180192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180192
Ave neighs/atom = 90.096000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8585.2753   -8585.2753   -8669.6645   -8669.6645    326.59508    326.59508    22887.716    22887.716    685.73256    685.73256 
    3000   -8587.2285   -8587.2285   -8666.5129   -8666.5129    306.83889    306.83889    22900.476    22900.476    7.1713952    7.1713952 
Loop time of 68.7755 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.256 ns/day, 19.104 hours/ns, 14.540 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    | 67.897     | 67.897     | 67.897     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18483    | 0.18483    | 0.18483    |   0.0 |  0.27
Output  | 0.00027252 | 0.00027252 | 0.00027252 |   0.0 |  0.00
Modify  | 0.59633    | 0.59633    | 0.59633    |   0.0 |  0.87
Other   |            | 0.09668    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180012.0 ave      180012 max      180012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180012
Ave neighs/atom = 90.006000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8587.2285   -8587.2285   -8666.5129   -8666.5129    306.83889    306.83889    22900.476    22900.476    7.1713952    7.1713952 
    4000    -8584.144    -8584.144   -8668.0759   -8668.0759    324.82511    324.82511    22907.365    22907.365   -212.67705   -212.67705 
Loop time of 67.6137 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.278 ns/day, 18.782 hours/ns, 14.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.784     | 66.784     | 66.784     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.27
Output  | 0.00028407 | 0.00028407 | 0.00028407 |   0.0 |  0.00
Modify  | 0.56193    | 0.56193    | 0.56193    |   0.0 |  0.83
Other   |            | 0.08753    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180118.0 ave      180118 max      180118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180118
Ave neighs/atom = 90.059000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8584.144    -8584.144   -8668.0759   -8668.0759    324.82511    324.82511    22907.365    22907.365   -212.67705   -212.67705 
    5000   -8588.0057   -8588.0057   -8670.1831   -8670.1831    318.03489    318.03489    22912.644    22912.644   -1578.8495   -1578.8495 
Loop time of 62.9483 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.373 ns/day, 17.486 hours/ns, 15.886 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    | 62.165     | 62.165     | 62.165     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16786    | 0.16786    | 0.16786    |   0.0 |  0.27
Output  | 0.00026604 | 0.00026604 | 0.00026604 |   0.0 |  0.00
Modify  | 0.52702    | 0.52702    | 0.52702    |   0.0 |  0.84
Other   |            | 0.08777    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180009.0 ave      180009 max      180009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180009
Ave neighs/atom = 90.004500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.415079508688, Press = -178.510552811319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8588.0057   -8588.0057   -8670.1831   -8670.1831    318.03489    318.03489    22912.644    22912.644   -1578.8495   -1578.8495 
    6000   -8584.7673   -8584.7673   -8666.3189   -8666.3189    315.61312    315.61312    22931.361    22931.361    -2298.977    -2298.977 
Loop time of 61.9842 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.394 ns/day, 17.218 hours/ns, 16.133 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    | 61.193     | 61.193     | 61.193     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16603    | 0.16603    | 0.16603    |   0.0 |  0.27
Output  | 0.00015093 | 0.00015093 | 0.00015093 |   0.0 |  0.00
Modify  | 0.53954    | 0.53954    | 0.53954    |   0.0 |  0.87
Other   |            | 0.08586    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180026.0 ave      180026 max      180026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180026
Ave neighs/atom = 90.013000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.491106815295, Press = 3.92805061812916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8584.7673   -8584.7673   -8666.3189   -8666.3189    315.61312    315.61312    22931.361    22931.361    -2298.977    -2298.977 
    7000   -8587.4422   -8587.4422    -8667.472    -8667.472    309.72369    309.72369    22928.864    22928.864   -2376.4783   -2376.4783 
Loop time of 65.1427 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 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    | 64.32      | 64.32      | 64.32      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17391    | 0.17391    | 0.17391    |   0.0 |  0.27
Output  | 0.0001534  | 0.0001534  | 0.0001534  |   0.0 |  0.00
Modify  | 0.56362    | 0.56362    | 0.56362    |   0.0 |  0.87
Other   |            | 0.08533    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179979.0 ave      179979 max      179979 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179979
Ave neighs/atom = 89.989500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.341689438731, Press = 18.0670547787347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8587.4422   -8587.4422    -8667.472    -8667.472    309.72369    309.72369    22928.864    22928.864   -2376.4783   -2376.4783 
    8000   -8582.1435   -8582.1435   -8667.4738   -8667.4738    330.23683    330.23683    22917.616    22917.616   -1041.2084   -1041.2084 
Loop time of 55.5945 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.554 ns/day, 15.443 hours/ns, 17.987 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.908     | 54.908     | 54.908     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14779    | 0.14779    | 0.14779    |   0.0 |  0.27
Output  | 0.00015274 | 0.00015274 | 0.00015274 |   0.0 |  0.00
Modify  | 0.46188    | 0.46188    | 0.46188    |   0.0 |  0.83
Other   |            | 0.07623    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180023.0 ave      180023 max      180023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180023
Ave neighs/atom = 90.011500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.172700269872, Press = 21.4302122151735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8582.1435   -8582.1435   -8667.4738   -8667.4738    330.23683    330.23683    22917.616    22917.616   -1041.2084   -1041.2084 
    9000    -8586.621    -8586.621   -8666.4544   -8666.4544    308.96353    308.96353    22888.682    22888.682    728.78779    728.78779 
Loop time of 56.0257 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.542 ns/day, 15.563 hours/ns, 17.849 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.342     | 55.342     | 55.342     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1494     | 0.1494     | 0.1494     |   0.0 |  0.27
Output  | 0.00020682 | 0.00020682 | 0.00020682 |   0.0 |  0.00
Modify  | 0.46022    | 0.46022    | 0.46022    |   0.0 |  0.82
Other   |            | 0.07424    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179994.0 ave      179994 max      179994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179994
Ave neighs/atom = 89.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.131495423566, Press = 11.6966844199711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8586.621    -8586.621   -8666.4544   -8666.4544    308.96353    308.96353    22888.682    22888.682    728.78779    728.78779 
   10000   -8589.4722   -8589.4722   -8668.6109   -8668.6109    306.27513    306.27513    22881.851    22881.851    824.52655    824.52655 
Loop time of 49.6949 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.739 ns/day, 13.804 hours/ns, 20.123 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    | 49.097     | 49.097     | 49.097     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13279    | 0.13279    | 0.13279    |   0.0 |  0.27
Output  | 0.00014951 | 0.00014951 | 0.00014951 |   0.0 |  0.00
Modify  | 0.39607    | 0.39607    | 0.39607    |   0.0 |  0.80
Other   |            | 0.06916    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180123.0 ave      180123 max      180123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180123
Ave neighs/atom = 90.061500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.883617126424, Press = 4.36440455368006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8589.4722   -8589.4722   -8668.6109   -8668.6109    306.27513    306.27513    22881.851    22881.851    824.52655    824.52655 
   11000    -8584.952    -8584.952   -8665.5083   -8665.5083    311.76115    311.76115     22895.27     22895.27     440.7373     440.7373 
Loop time of 50.2932 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.718 ns/day, 13.970 hours/ns, 19.883 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    | 49.689     | 49.689     | 49.689     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13392    | 0.13392    | 0.13392    |   0.0 |  0.27
Output  | 0.00015281 | 0.00015281 | 0.00015281 |   0.0 |  0.00
Modify  | 0.40031    | 0.40031    | 0.40031    |   0.0 |  0.80
Other   |            | 0.06995    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180116.0 ave      180116 max      180116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180116
Ave neighs/atom = 90.058000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385192013681, Press = -2.6149865362531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8584.952    -8584.952   -8665.5083   -8665.5083    311.76115    311.76115     22895.27     22895.27     440.7373     440.7373 
   12000   -8587.5573   -8587.5573   -8667.3584   -8667.3584    308.83863    308.83863    22893.558    22893.558    414.21615    414.21615 
Loop time of 48.1806 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.793 ns/day, 13.384 hours/ns, 20.755 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.596     | 47.596     | 47.596     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13012    | 0.13012    | 0.13012    |   0.0 |  0.27
Output  | 0.00015    | 0.00015    | 0.00015    |   0.0 |  0.00
Modify  | 0.38521    | 0.38521    | 0.38521    |   0.0 |  0.80
Other   |            | 0.06916    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180039.0 ave      180039 max      180039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180039
Ave neighs/atom = 90.019500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097747674088, Press = -4.66952717146636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8587.5573   -8587.5573   -8667.3584   -8667.3584    308.83863    308.83863    22893.558    22893.558    414.21615    414.21615 
   13000   -8585.8316   -8585.8316   -8666.2722   -8666.2722    311.31363    311.31363    22906.547    22906.547    -501.6755    -501.6755 
Loop time of 50.0589 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.726 ns/day, 13.905 hours/ns, 19.976 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    | 49.454     | 49.454     | 49.454     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13377    | 0.13377    | 0.13377    |   0.0 |  0.27
Output  | 0.00014967 | 0.00014967 | 0.00014967 |   0.0 |  0.00
Modify  | 0.40009    | 0.40009    | 0.40009    |   0.0 |  0.80
Other   |            | 0.07047    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.123883886207, Press = -8.85428745575033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8585.8316   -8585.8316   -8666.2722   -8666.2722    311.31363    311.31363    22906.547    22906.547    -501.6755    -501.6755 
   14000   -8583.2586   -8583.2586   -8665.9933   -8665.9933    320.19177    320.19177    22935.111    22935.111   -2557.0886   -2557.0886 
Loop time of 49.3099 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.752 ns/day, 13.697 hours/ns, 20.280 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    | 48.712     | 48.712     | 48.712     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13234    | 0.13234    | 0.13234    |   0.0 |  0.27
Output  | 0.00015285 | 0.00015285 | 0.00015285 |   0.0 |  0.00
Modify  | 0.39579    | 0.39579    | 0.39579    |   0.0 |  0.80
Other   |            | 0.06915    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180048.0 ave      180048 max      180048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180048
Ave neighs/atom = 90.024000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132917508429, Press = -8.29955086841699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8583.2586   -8583.2586   -8665.9933   -8665.9933    320.19177    320.19177    22935.111    22935.111   -2557.0886   -2557.0886 
   15000   -8587.2846   -8587.2846   -8667.8108   -8667.8108    311.64502    311.64502    22931.783    22931.783   -2673.8044   -2673.8044 
Loop time of 49.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.745 ns/day, 13.750 hours/ns, 20.202 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    | 48.91      | 48.91      | 48.91      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13073    | 0.13073    | 0.13073    |   0.0 |  0.26
Output  | 0.00015717 | 0.00015717 | 0.00015717 |   0.0 |  0.00
Modify  | 0.39113    | 0.39113    | 0.39113    |   0.0 |  0.79
Other   |            | 0.0685     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179973.0 ave      179973 max      179973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179973
Ave neighs/atom = 89.986500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.229000995636, Press = -2.98378703807999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8587.2846   -8587.2846   -8667.8108   -8667.8108    311.64502    311.64502    22931.783    22931.783   -2673.8044   -2673.8044 
   16000   -8584.4579   -8584.4579   -8665.6848   -8665.6848    314.35636    314.35636    22921.572    22921.572   -1531.1308   -1531.1308 
Loop time of 50.0668 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 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    | 49.466     | 49.466     | 49.466     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13277    | 0.13277    | 0.13277    |   0.0 |  0.27
Output  | 0.00020132 | 0.00020132 | 0.00020132 |   0.0 |  0.00
Modify  | 0.39872    | 0.39872    | 0.39872    |   0.0 |  0.80
Other   |            | 0.06865    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179998.0 ave      179998 max      179998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179998
Ave neighs/atom = 89.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.147892243764, Press = 2.31871359820846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8584.4579   -8584.4579   -8665.6848   -8665.6848    314.35636    314.35636    22921.572    22921.572   -1531.1308   -1531.1308 
   17000   -8587.7411   -8587.7411   -8665.9975   -8665.9975    302.86048    302.86048    22900.485    22900.485   -86.611158   -86.611158 
Loop time of 49.5679 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.743 ns/day, 13.769 hours/ns, 20.174 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    | 48.966     | 48.966     | 48.966     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13288    | 0.13288    | 0.13288    |   0.0 |  0.27
Output  | 0.00015335 | 0.00015335 | 0.00015335 |   0.0 |  0.00
Modify  | 0.39928    | 0.39928    | 0.39928    |   0.0 |  0.81
Other   |            | 0.06916    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180002.0 ave      180002 max      180002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180002
Ave neighs/atom = 90.001000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928263094717, Press = 2.54434717345326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8587.7411   -8587.7411   -8665.9975   -8665.9975    302.86048    302.86048    22900.485    22900.485   -86.611158   -86.611158 
   18000   -8586.0694   -8586.0694   -8665.8731   -8665.8731    308.84883    308.84883    22896.042    22896.042    441.12572    441.12572 
Loop time of 50.0365 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.727 ns/day, 13.899 hours/ns, 19.985 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    | 49.433     | 49.433     | 49.433     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.27
Output  | 0.00015108 | 0.00015108 | 0.00015108 |   0.0 |  0.00
Modify  | 0.40074    | 0.40074    | 0.40074    |   0.0 |  0.80
Other   |            | 0.06947    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180013.0 ave      180013 max      180013 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180013
Ave neighs/atom = 90.006500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.897316661609, Press = -0.583624094023208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8586.0694   -8586.0694   -8665.8731   -8665.8731    308.84883    308.84883    22896.042    22896.042    441.12572    441.12572 
   19000   -8585.9579   -8585.9579   -8666.5155   -8666.5155    311.76627    311.76627    22892.798    22892.798    601.65778    601.65778 
Loop time of 50.3492 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 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    | 49.735     | 49.735     | 49.735     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13451    | 0.13451    | 0.13451    |   0.0 |  0.27
Output  | 0.0001519  | 0.0001519  | 0.0001519  |   0.0 |  0.00
Modify  | 0.40872    | 0.40872    | 0.40872    |   0.0 |  0.81
Other   |            | 0.07037    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180100.0 ave      180100 max      180100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180100
Ave neighs/atom = 90.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.799363084914, Press = -1.18846127222998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8585.9579   -8585.9579   -8666.5155   -8666.5155    311.76627    311.76627    22892.798    22892.798    601.65778    601.65778 
   20000   -8583.9358   -8583.9358    -8665.068    -8665.068    313.98994    313.98994    22907.712    22907.712   -330.54586   -330.54586 
Loop time of 49.5917 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.775 hours/ns, 20.165 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    | 48.994     | 48.994     | 48.994     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13208    | 0.13208    | 0.13208    |   0.0 |  0.27
Output  | 0.00015284 | 0.00015284 | 0.00015284 |   0.0 |  0.00
Modify  | 0.39716    | 0.39716    | 0.39716    |   0.0 |  0.80
Other   |            | 0.0683     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180069.0 ave      180069 max      180069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180069
Ave neighs/atom = 90.034500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.771136789502, Press = -1.69253622292538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8583.9358   -8583.9358    -8665.068    -8665.068    313.98994    313.98994    22907.712    22907.712   -330.54586   -330.54586 
   21000   -8585.1845   -8585.1845    -8665.138    -8665.138     309.4284     309.4284    22916.999    22916.999   -891.30684   -891.30684 
Loop time of 50.0828 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.725 ns/day, 13.912 hours/ns, 19.967 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    | 49.48      | 49.48      | 49.48      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13339    | 0.13339    | 0.13339    |   0.0 |  0.27
Output  | 0.00023287 | 0.00023287 | 0.00023287 |   0.0 |  0.00
Modify  | 0.40008    | 0.40008    | 0.40008    |   0.0 |  0.80
Other   |            | 0.06902    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180065.0 ave      180065 max      180065 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180065
Ave neighs/atom = 90.032500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932339507513, Press = -3.23077002098698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8585.1845   -8585.1845    -8665.138    -8665.138     309.4284     309.4284    22916.999    22916.999   -891.30684   -891.30684 
   22000   -8583.8238   -8583.8238   -8665.6623   -8665.6623    316.72359    316.72359      22935.2      22935.2   -2439.7707   -2439.7707 
Loop time of 47.0626 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.073 hours/ns, 21.248 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    | 46.496     | 46.496     | 46.496     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12587    | 0.12587    | 0.12587    |   0.0 |  0.27
Output  | 0.00015289 | 0.00015289 | 0.00015289 |   0.0 |  0.00
Modify  | 0.37369    | 0.37369    | 0.37369    |   0.0 |  0.79
Other   |            | 0.06689    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180009.0 ave      180009 max      180009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180009
Ave neighs/atom = 90.004500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.017175291246, Press = -1.04452307091781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8583.8238   -8583.8238   -8665.6623   -8665.6623    316.72359    316.72359      22935.2      22935.2   -2439.7707   -2439.7707 
   23000   -8586.0564   -8586.0564   -8669.3824   -8669.3824    322.48027    322.48027    22932.995    22932.995   -2848.6474   -2848.6474 
Loop time of 46.7367 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.982 hours/ns, 21.396 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    | 46.176     | 46.176     | 46.176     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12475    | 0.12475    | 0.12475    |   0.0 |  0.27
Output  | 0.00015503 | 0.00015503 | 0.00015503 |   0.0 |  0.00
Modify  | 0.37024    | 0.37024    | 0.37024    |   0.0 |  0.79
Other   |            | 0.06579    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179964.0 ave      179964 max      179964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179964
Ave neighs/atom = 89.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121973695682, Press = 1.4856184304098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8586.0564   -8586.0564   -8669.3824   -8669.3824    322.48027    322.48027    22932.995    22932.995   -2848.6474   -2848.6474 
   24000   -8588.1812   -8588.1812   -8670.2954   -8670.2954    317.79034    317.79034    22918.738    22918.738   -2023.9696   -2023.9696 
Loop time of 46.4371 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.879     | 45.879     | 45.879     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12503    | 0.12503    | 0.12503    |   0.0 |  0.27
Output  | 0.00037642 | 0.00037642 | 0.00037642 |   0.0 |  0.00
Modify  | 0.36573    | 0.36573    | 0.36573    |   0.0 |  0.79
Other   |            | 0.06649    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180008.0 ave      180008 max      180008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180008
Ave neighs/atom = 90.004000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011415307169, Press = 3.35222207589165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8588.1812   -8588.1812   -8670.2954   -8670.2954    317.79034    317.79034    22918.738    22918.738   -2023.9696   -2023.9696 
   25000   -8585.6285   -8585.6285   -8667.1324   -8667.1324    315.42823    315.42823    22905.057    22905.057   -223.80793   -223.80793 
Loop time of 45.8303 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.279     | 45.279     | 45.279     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12336    | 0.12336    | 0.12336    |   0.0 |  0.27
Output  | 0.00015073 | 0.00015073 | 0.00015073 |   0.0 |  0.00
Modify  | 0.36177    | 0.36177    | 0.36177    |   0.0 |  0.79
Other   |            | 0.06606    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180004.0 ave      180004 max      180004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180004
Ave neighs/atom = 90.002000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.994936821051, Press = 1.37397966299116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8585.6285   -8585.6285   -8667.1324   -8667.1324    315.42823    315.42823    22905.057    22905.057   -223.80793   -223.80793 
   26000   -8589.9918   -8589.9918   -8667.9891   -8667.9891    301.85783    301.85783    22889.464    22889.464    704.03594    704.03594 
Loop time of 46.4804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.911 hours/ns, 21.514 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.926     | 45.926     | 45.926     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1235     | 0.1235     | 0.1235     |   0.0 |  0.27
Output  | 0.00014904 | 0.00014904 | 0.00014904 |   0.0 |  0.00
Modify  | 0.36376    | 0.36376    | 0.36376    |   0.0 |  0.78
Other   |            | 0.06668    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.875452710941, Press = 0.205976777953455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8589.9918   -8589.9918   -8667.9891   -8667.9891    301.85783    301.85783    22889.464    22889.464    704.03594    704.03594 
   27000   -8586.0101   -8586.0101   -8666.5355   -8666.5355    311.64165    311.64165      22900.9      22900.9    129.96095    129.96095 
Loop time of 46.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.994 hours/ns, 21.378 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    | 46.214     | 46.214     | 46.214     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12561    | 0.12561    | 0.12561    |   0.0 |  0.27
Output  | 0.00019322 | 0.00019322 | 0.00019322 |   0.0 |  0.00
Modify  | 0.37011    | 0.37011    | 0.37011    |   0.0 |  0.79
Other   |            | 0.06675    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180073.0 ave      180073 max      180073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180073
Ave neighs/atom = 90.036500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.888936572619, Press = -1.17529968252972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8586.0101   -8586.0101   -8666.5355   -8666.5355    311.64165    311.64165      22900.9      22900.9    129.96095    129.96095 
   28000   -8584.1994   -8584.1994   -8668.0422   -8668.0422    324.48041    324.48041     22908.04     22908.04   -715.19222   -715.19222 
Loop time of 47.1797 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 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    | 46.607     | 46.607     | 46.607     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12663    | 0.12663    | 0.12663    |   0.0 |  0.27
Output  | 0.0001985  | 0.0001985  | 0.0001985  |   0.0 |  0.00
Modify  | 0.37823    | 0.37823    | 0.37823    |   0.0 |  0.80
Other   |            | 0.06798    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180058.0 ave      180058 max      180058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180058
Ave neighs/atom = 90.029000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.849220243103, Press = -1.78421584112996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8584.1994   -8584.1994   -8668.0422   -8668.0422    324.48041    324.48041     22908.04     22908.04   -715.19222   -715.19222 
   29000   -8585.6858   -8585.6858   -8666.7323   -8666.7323    313.65858    313.65858    22910.302    22910.302   -771.23407   -771.23407 
Loop time of 46.8155 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.004 hours/ns, 21.360 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.255     | 46.255     | 46.255     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.27
Output  | 0.00015193 | 0.00015193 | 0.00015193 |   0.0 |  0.00
Modify  | 0.36874    | 0.36874    | 0.36874    |   0.0 |  0.79
Other   |            | 0.06655    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180067.0 ave      180067 max      180067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180067
Ave neighs/atom = 90.033500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.787491454214, Press = -2.35467526767673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8585.6858   -8585.6858   -8666.7323   -8666.7323    313.65858    313.65858    22910.302    22910.302   -771.23407   -771.23407 
   30000   -8586.7217   -8586.7217   -8668.6919   -8668.6919    317.23321    317.23321    22922.355    22922.355    -2045.719    -2045.719 
Loop time of 47.2559 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 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    | 46.691     | 46.691     | 46.691     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.27
Output  | 0.00015138 | 0.00015138 | 0.00015138 |   0.0 |  0.00
Modify  | 0.37155    | 0.37155    | 0.37155    |   0.0 |  0.79
Other   |            | 0.06669    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180087.0 ave      180087 max      180087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180087
Ave neighs/atom = 90.043500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.705339511508, Press = -1.87798901428952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8586.7217   -8586.7217   -8668.6919   -8668.6919    317.23321    317.23321    22922.355    22922.355    -2045.719    -2045.719 
   31000   -8586.4931   -8586.4931   -8667.2886   -8667.2886    312.68698    312.68698     22935.55     22935.55   -2788.3499   -2788.3499 
Loop time of 46.5771 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.938 hours/ns, 21.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.018     | 46.018     | 46.018     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12476    | 0.12476    | 0.12476    |   0.0 |  0.27
Output  | 0.00015613 | 0.00015613 | 0.00015613 |   0.0 |  0.00
Modify  | 0.36781    | 0.36781    | 0.36781    |   0.0 |  0.79
Other   |            | 0.06628    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180016.0 ave      180016 max      180016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180016
Ave neighs/atom = 90.008000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.708822912384, Press = -1.41005179350665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8586.4931   -8586.4931   -8667.2886   -8667.2886    312.68698    312.68698     22935.55     22935.55   -2788.3499   -2788.3499 
   32000   -8585.5763   -8585.5763   -8667.3075   -8667.3075    316.30787    316.30787    22940.366    22940.366    -3111.112    -3111.112 
Loop time of 46.8867 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 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    | 46.322     | 46.322     | 46.322     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.27
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.37169    | 0.37169    | 0.37169    |   0.0 |  0.79
Other   |            | 0.06707    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179948.0 ave      179948 max      179948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179948
Ave neighs/atom = 89.974000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.601731337855, Press = 1.43497232063195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8585.5763   -8585.5763   -8667.3075   -8667.3075    316.30787    316.30787    22940.366    22940.366    -3111.112    -3111.112 
   33000   -8588.4248   -8588.4248   -8667.7326   -8667.7326     306.9293     306.9293    22905.969    22905.969   -750.72912   -750.72912 
Loop time of 46.994 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.839 ns/day, 13.054 hours/ns, 21.279 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    | 46.427     | 46.427     | 46.427     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12562    | 0.12562    | 0.12562    |   0.0 |  0.27
Output  | 0.00019985 | 0.00019985 | 0.00019985 |   0.0 |  0.00
Modify  | 0.37364    | 0.37364    | 0.37364    |   0.0 |  0.80
Other   |            | 0.0675     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179974.0 ave      179974 max      179974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179974
Ave neighs/atom = 89.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.619932941444, Press = 2.79656091743376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8588.4248   -8588.4248   -8667.7326   -8667.7326     306.9293     306.9293    22905.969    22905.969   -750.72912   -750.72912 
   34000   -8582.9738   -8582.9738   -8667.2056   -8667.2056    325.98556    325.98556    22896.939    22896.939    258.84644    258.84644 
Loop time of 46.9136 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.032 hours/ns, 21.316 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    | 46.348     | 46.348     | 46.348     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12669    | 0.12669    | 0.12669    |   0.0 |  0.27
Output  | 0.00015618 | 0.00015618 | 0.00015618 |   0.0 |  0.00
Modify  | 0.37097    | 0.37097    | 0.37097    |   0.0 |  0.79
Other   |            | 0.06752    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180041.0 ave      180041 max      180041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180041
Ave neighs/atom = 90.020500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.640631363745, Press = 0.437410301273063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8582.9738   -8582.9738   -8667.2056   -8667.2056    325.98556    325.98556    22896.939    22896.939    258.84644    258.84644 
   35000   -8585.2253   -8585.2253    -8666.726    -8666.726    315.41617    315.41617     22881.35     22881.35     1473.079     1473.079 
Loop time of 46.9638 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.045 hours/ns, 21.293 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    | 46.398     | 46.398     | 46.398     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12608    | 0.12608    | 0.12608    |   0.0 |  0.27
Output  | 0.00015491 | 0.00015491 | 0.00015491 |   0.0 |  0.00
Modify  | 0.37237    | 0.37237    | 0.37237    |   0.0 |  0.79
Other   |            | 0.06693    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180063.0 ave      180063 max      180063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180063
Ave neighs/atom = 90.031500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.667272727044, Press = -0.0724995380409094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8585.2253   -8585.2253    -8666.726    -8666.726    315.41617    315.41617     22881.35     22881.35     1473.079     1473.079 
   36000   -8586.8636   -8586.8636   -8667.3951   -8667.3951     311.6653     311.6653    22871.079    22871.079    2142.5028    2142.5028 
Loop time of 47.5084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.819 ns/day, 13.197 hours/ns, 21.049 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.939     | 46.939     | 46.939     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.27
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.37556    | 0.37556    | 0.37556    |   0.0 |  0.79
Other   |            | 0.06713    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180138.0 ave      180138 max      180138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180138
Ave neighs/atom = 90.069000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.662348217693, Press = -0.751808219496411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8586.8636   -8586.8636   -8667.3951   -8667.3951     311.6653     311.6653    22871.079    22871.079    2142.5028    2142.5028 
   37000   -8584.5971   -8584.5971   -8666.5284   -8666.5284    317.08235    317.08235    22872.817    22872.817    2197.0754    2197.0754 
Loop time of 47.1763 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.105 hours/ns, 21.197 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    | 46.611     | 46.611     | 46.611     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12649    | 0.12649    | 0.12649    |   0.0 |  0.27
Output  | 0.00015213 | 0.00015213 | 0.00015213 |   0.0 |  0.00
Modify  | 0.37113    | 0.37113    | 0.37113    |   0.0 |  0.79
Other   |            | 0.06733    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180153.0 ave      180153 max      180153 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180153
Ave neighs/atom = 90.076500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.728277489035, Press = -2.49337414013955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8584.5971   -8584.5971   -8666.5284   -8666.5284    317.08235    317.08235    22872.817    22872.817    2197.0754    2197.0754 
   38000   -8586.1303   -8586.1303   -8668.4262   -8668.4262    318.49354    318.49354    22891.965    22891.965    371.62349    371.62349 
Loop time of 45.91 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.882 ns/day, 12.753 hours/ns, 21.782 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.358     | 45.358     | 45.358     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12362    | 0.12362    | 0.12362    |   0.0 |  0.27
Output  | 0.0001545  | 0.0001545  | 0.0001545  |   0.0 |  0.00
Modify  | 0.36216    | 0.36216    | 0.36216    |   0.0 |  0.79
Other   |            | 0.06588    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180114.0 ave      180114 max      180114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180114
Ave neighs/atom = 90.057000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.738996194746, Press = -5.20960286538214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8586.1303   -8586.1303   -8668.4262   -8668.4262    318.49354    318.49354    22891.965    22891.965    371.62349    371.62349 
   39000   -8584.6328   -8584.6328   -8665.6143   -8665.6143    313.40672    313.40672     22919.68     22919.68   -1231.9765   -1231.9765 
Loop time of 46.4866 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.925     | 45.925     | 45.925     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12531    | 0.12531    | 0.12531    |   0.0 |  0.27
Output  | 0.00015059 | 0.00015059 | 0.00015059 |   0.0 |  0.00
Modify  | 0.36965    | 0.36965    | 0.36965    |   0.0 |  0.80
Other   |            | 0.06632    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180052.0 ave      180052 max      180052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180052
Ave neighs/atom = 90.026000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.75118578511, Press = -2.51284637681339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8584.6328   -8584.6328   -8665.6143   -8665.6143    313.40672    313.40672     22919.68     22919.68   -1231.9765   -1231.9765 
   40000   -8586.3356   -8586.3356   -8665.5168   -8665.5168    306.43937    306.43937    22920.864    22920.864   -1285.1485   -1285.1485 
Loop time of 46.8953 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.026 hours/ns, 21.324 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    | 46.327     | 46.327     | 46.327     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12577    | 0.12577    | 0.12577    |   0.0 |  0.27
Output  | 0.00015177 | 0.00015177 | 0.00015177 |   0.0 |  0.00
Modify  | 0.37514    | 0.37514    | 0.37514    |   0.0 |  0.80
Other   |            | 0.06714    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180061.0 ave      180061 max      180061 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180061
Ave neighs/atom = 90.030500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.695336706329, Press = -1.40639184028036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8586.3356   -8586.3356   -8665.5168   -8665.5168    306.43937    306.43937    22920.864    22920.864   -1285.1485   -1285.1485 
   41000   -8589.3988   -8589.3988   -8667.3417   -8667.3417    301.64735    301.64735    22925.198    22925.198   -2206.7265   -2206.7265 
Loop time of 47.3161 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.826 ns/day, 13.143 hours/ns, 21.134 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    | 46.744     | 46.744     | 46.744     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.27
Output  | 0.00015607 | 0.00015607 | 0.00015607 |   0.0 |  0.00
Modify  | 0.37826    | 0.37826    | 0.37826    |   0.0 |  0.80
Other   |            | 0.06697    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180027.0 ave      180027 max      180027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180027
Ave neighs/atom = 90.013500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.671677083653, Press = -1.10224947526266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8589.3988   -8589.3988   -8667.3417   -8667.3417    301.64735    301.64735    22925.198    22925.198   -2206.7265   -2206.7265 
   42000    -8584.321    -8584.321   -8667.3308   -8667.3308    321.25666    321.25666     22923.71     22923.71   -1849.2318   -1849.2318 
Loop time of 46.698 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 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    | 46.133     | 46.133     | 46.133     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.27
Output  | 0.00015471 | 0.00015471 | 0.00015471 |   0.0 |  0.00
Modify  | 0.37123    | 0.37123    | 0.37123    |   0.0 |  0.79
Other   |            | 0.06731    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180012.0 ave      180012 max      180012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180012
Ave neighs/atom = 90.006000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.619068787317, Press = -0.221665693868519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -8584.321    -8584.321   -8667.3308   -8667.3308    321.25666    321.25666     22923.71     22923.71   -1849.2318   -1849.2318 
   43000    -8587.958    -8587.958   -8666.8907   -8666.8907     305.4777     305.4777    22916.582    22916.582   -1283.7534   -1283.7534 
Loop time of 46.5374 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.927 hours/ns, 21.488 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.972     | 45.972     | 45.972     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12515    | 0.12515    | 0.12515    |   0.0 |  0.27
Output  | 0.00015223 | 0.00015223 | 0.00015223 |   0.0 |  0.00
Modify  | 0.37255    | 0.37255    | 0.37255    |   0.0 |  0.80
Other   |            | 0.06724    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180007.0 ave      180007 max      180007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180007
Ave neighs/atom = 90.003500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.594803094807, Press = 1.45055577116418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -8587.958    -8587.958   -8666.8907   -8666.8907     305.4777     305.4777    22916.582    22916.582   -1283.7534   -1283.7534 
   44000   -8585.6625   -8585.6625   -8665.9872   -8665.9872     310.8646     310.8646    22900.507    22900.507    42.366266    42.366266 
Loop time of 46.7914 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 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    | 46.233     | 46.233     | 46.233     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.27
Output  | 0.00015454 | 0.00015454 | 0.00015454 |   0.0 |  0.00
Modify  | 0.36686    | 0.36686    | 0.36686    |   0.0 |  0.78
Other   |            | 0.06685    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180036.0 ave      180036 max      180036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180036
Ave neighs/atom = 90.018000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.663307801966, Press = 2.69745657233052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8585.6625   -8585.6625   -8665.9872   -8665.9872     310.8646     310.8646    22900.507    22900.507    42.366266    42.366266 
   45000   -8584.9992   -8584.9992   -8664.8485   -8664.8485    309.02514    309.02514    22885.561    22885.561    1489.5945    1489.5945 
Loop time of 45.9566 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.766 hours/ns, 21.760 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.402     | 45.402     | 45.402     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12387    | 0.12387    | 0.12387    |   0.0 |  0.27
Output  | 0.00015053 | 0.00015053 | 0.00015053 |   0.0 |  0.00
Modify  | 0.36424    | 0.36424    | 0.36424    |   0.0 |  0.79
Other   |            | 0.06664    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180060.0 ave      180060 max      180060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180060
Ave neighs/atom = 90.030000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.710716543982, Press = 1.663032717923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8584.9992   -8584.9992   -8664.8485   -8664.8485    309.02514    309.02514    22885.561    22885.561    1489.5945    1489.5945 
   46000   -8586.0022   -8586.0022   -8667.0378   -8667.0378    313.61619    313.61619    22878.586    22878.586    1697.9621    1697.9621 
Loop time of 46.3936 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.887 hours/ns, 21.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.836     | 45.836     | 45.836     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.27
Output  | 0.00015313 | 0.00015313 | 0.00015313 |   0.0 |  0.00
Modify  | 0.36665    | 0.36665    | 0.36665    |   0.0 |  0.79
Other   |            | 0.06709    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180140.0 ave      180140 max      180140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180140
Ave neighs/atom = 90.070000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798865279978, Press = 0.586116710797704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8586.0022   -8586.0022   -8667.0378   -8667.0378    313.61619    313.61619    22878.586    22878.586    1697.9621    1697.9621 
   47000   -8583.4445   -8583.4445   -8666.2432   -8666.2432    320.43947    320.43947    22872.198    22872.198    2368.9347    2368.9347 
Loop time of 46.4912 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.914 hours/ns, 21.509 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.931     | 45.931     | 45.931     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.27
Output  | 0.00015427 | 0.00015427 | 0.00015427 |   0.0 |  0.00
Modify  | 0.36895    | 0.36895    | 0.36895    |   0.0 |  0.79
Other   |            | 0.06634    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180117.0 ave      180117 max      180117 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180117
Ave neighs/atom = 90.058500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.819574464746, Press = -0.361059804713526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8583.4445   -8583.4445   -8666.2432   -8666.2432    320.43947    320.43947    22872.198    22872.198    2368.9347    2368.9347 
   48000   -8586.1065   -8586.1065   -8666.6944   -8666.6944     311.8835     311.8835    22872.755    22872.755    2075.2841    2075.2841 
Loop time of 46.3901 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.886 hours/ns, 21.556 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.834     | 45.834     | 45.834     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12371    | 0.12371    | 0.12371    |   0.0 |  0.27
Output  | 0.00015392 | 0.00015392 | 0.00015392 |   0.0 |  0.00
Modify  | 0.36602    | 0.36602    | 0.36602    |   0.0 |  0.79
Other   |            | 0.0665     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180177.0 ave      180177 max      180177 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180177
Ave neighs/atom = 90.088500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831851460209, Press = -1.51992091373042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8586.1065   -8586.1065   -8666.6944   -8666.6944     311.8835     311.8835    22872.755    22872.755    2075.2841    2075.2841 
   49000   -8581.6018   -8581.6018   -8663.8808   -8663.8808    318.42803    318.42803    22903.871    22903.871    163.31285    163.31285 
Loop time of 46.5931 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.943 hours/ns, 21.462 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    | 46.035     | 46.035     | 46.035     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12463    | 0.12463    | 0.12463    |   0.0 |  0.27
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.3666     | 0.3666     | 0.3666     |   0.0 |  0.79
Other   |            | 0.06663    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180098.0 ave      180098 max      180098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180098
Ave neighs/atom = 90.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.876267537195, Press = -1.90476510885087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8581.6018   -8581.6018   -8663.8808   -8663.8808    318.42803    318.42803    22903.871    22903.871    163.31285    163.31285 
   50000   -8586.3154   -8586.3154    -8666.324    -8666.324    309.64189    309.64189    22912.258    22912.258   -1025.3426   -1025.3426 
Loop time of 46.2702 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.853 hours/ns, 21.612 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.715     | 45.715     | 45.715     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12342    | 0.12342    | 0.12342    |   0.0 |  0.27
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.36476    | 0.36476    | 0.36476    |   0.0 |  0.79
Other   |            | 0.06653    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180067.0 ave      180067 max      180067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180067
Ave neighs/atom = 90.033500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.914282829913, Press = -1.44499970049231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8586.3154   -8586.3154    -8666.324    -8666.324    309.64189    309.64189    22912.258    22912.258   -1025.3426   -1025.3426 
   51000    -8585.856    -8585.856   -8667.1838   -8667.1838    314.74723    314.74723    22911.852    22911.852   -972.24457   -972.24457 
Loop time of 46.6221 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 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    | 46.061     | 46.061     | 46.061     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12553    | 0.12553    | 0.12553    |   0.0 |  0.27
Output  | 0.0001568  | 0.0001568  | 0.0001568  |   0.0 |  0.00
Modify  | 0.36861    | 0.36861    | 0.36861    |   0.0 |  0.79
Other   |            | 0.06669    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180041.0 ave      180041 max      180041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180041
Ave neighs/atom = 90.020500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.977973966764, Press = -0.678140888465922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -8585.856    -8585.856   -8667.1838   -8667.1838    314.74723    314.74723    22911.852    22911.852   -972.24457   -972.24457 
   52000   -8586.4624   -8586.4624   -8667.2381   -8667.2381    312.61012    312.61012    22912.023    22912.023   -946.48618   -946.48618 
Loop time of 46.2293 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.841 hours/ns, 21.631 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.674     | 45.674     | 45.674     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12398    | 0.12398    | 0.12398    |   0.0 |  0.27
Output  | 0.00016087 | 0.00016087 | 0.00016087 |   0.0 |  0.00
Modify  | 0.36443    | 0.36443    | 0.36443    |   0.0 |  0.79
Other   |            | 0.06699    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180023.0 ave      180023 max      180023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180023
Ave neighs/atom = 90.011500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982935038415, Press = -0.403743097797792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8586.4624   -8586.4624   -8667.2381   -8667.2381    312.61012    312.61012    22912.023    22912.023   -946.48618   -946.48618 
   53000   -8583.7069   -8583.7069    -8663.847    -8663.847    310.15036    310.15036    22913.036    22913.036    -434.2072    -434.2072 
Loop time of 46.5874 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 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    | 46.027     | 46.027     | 46.027     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.27
Output  | 0.00039726 | 0.00039726 | 0.00039726 |   0.0 |  0.00
Modify  | 0.36866    | 0.36866    | 0.36866    |   0.0 |  0.79
Other   |            | 0.06665    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180020.0 ave      180020 max      180020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180020
Ave neighs/atom = 90.010000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.990065965116, Press = -0.250952827674868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -8583.7069   -8583.7069    -8663.847    -8663.847    310.15036    310.15036    22913.036    22913.036    -434.2072    -434.2072 
   54000   -8587.0805   -8587.0805   -8667.7281   -8667.7281    312.11463    312.11463    22900.657    22900.657    -279.8644    -279.8644 
Loop time of 46.5113 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.95      | 45.95      | 45.95      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.27
Output  | 0.00019297 | 0.00019297 | 0.00019297 |   0.0 |  0.00
Modify  | 0.36919    | 0.36919    | 0.36919    |   0.0 |  0.79
Other   |            | 0.06644    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180032.0 ave      180032 max      180032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180032
Ave neighs/atom = 90.016000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
22899.8268864907

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0