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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.16519995033741*${_u_distance}
variable latticeconst_converted equal 3.16519995033741*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519995033741
Lattice spacing in x,y,z = 3.1652000 3.1652000 3.1652000
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 (31.652000 31.652000 31.652000)
  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 (31.652000 31.652000 31.652000)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXyy5UGW/FeCrW_d.eam.alloy W
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXyy5UGW/FeCrW_s.eam.fs W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5263471754    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5263471754*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5263471754 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17729.425   -17729.425   -17800.005   -17800.005       273.15       273.15    31710.526    31710.526    2377.3959    2377.3959 
    1000   -17656.702   -17656.702   -17732.496   -17732.496    293.32865    293.32865    31747.887    31747.887    1716.0523    1716.0523 
Loop time of 33.9399 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.546 ns/day, 9.428 hours/ns, 29.464 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    | 33.382     | 33.382     | 33.382     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10742    | 0.10742    | 0.10742    |   0.0 |  0.32
Output  | 0.00019874 | 0.00019874 | 0.00019874 |   0.0 |  0.00
Modify  | 0.38647    | 0.38647    | 0.38647    |   0.0 |  1.14
Other   |            | 0.06385    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17656.702   -17656.702   -17732.496   -17732.496    293.32865    293.32865    31747.887    31747.887    1716.0523    1716.0523 
    2000   -17657.429   -17657.429   -17726.516   -17726.516     267.3767     267.3767      31782.3      31782.3   -1786.9207   -1786.9207 
Loop time of 33.4096 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.280 hours/ns, 29.932 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    | 32.873     | 32.873     | 32.873     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10229    | 0.10229    | 0.10229    |   0.0 |  0.31
Output  | 0.00019251 | 0.00019251 | 0.00019251 |   0.0 |  0.00
Modify  | 0.37088    | 0.37088    | 0.37088    |   0.0 |  1.11
Other   |            | 0.06286    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17657.429   -17657.429   -17726.516   -17726.516     267.3767     267.3767      31782.3      31782.3   -1786.9207   -1786.9207 
    3000   -17658.756   -17658.756   -17727.521   -17727.521    266.12854    266.12854    31770.659    31770.659   -748.79915   -748.79915 
Loop time of 33.4668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.582 ns/day, 9.296 hours/ns, 29.880 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    | 32.921     | 32.921     | 32.921     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10328    | 0.10328    | 0.10328    |   0.0 |  0.31
Output  | 0.00019788 | 0.00019788 | 0.00019788 |   0.0 |  0.00
Modify  | 0.37746    | 0.37746    | 0.37746    |   0.0 |  1.13
Other   |            | 0.06456    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17658.756   -17658.756   -17727.521   -17727.521    266.12854    266.12854    31770.659    31770.659   -748.79915   -748.79915 
    4000   -17657.673   -17657.673   -17726.688   -17726.688    267.09597    267.09597    31765.003    31765.003    207.69029    207.69029 
Loop time of 33.0965 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.611 ns/day, 9.193 hours/ns, 30.215 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    | 32.558     | 32.558     | 32.558     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10288    | 0.10288    | 0.10288    |   0.0 |  0.31
Output  | 0.00019476 | 0.00019476 | 0.00019476 |   0.0 |  0.00
Modify  | 0.37177    | 0.37177    | 0.37177    |   0.0 |  1.12
Other   |            | 0.06335    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17657.673   -17657.673   -17726.688   -17726.688    267.09597    267.09597    31765.003    31765.003    207.69029    207.69029 
    5000   -17657.979   -17657.979   -17729.608   -17729.608    277.21025    277.21025    31776.124    31776.124   -704.92687   -704.92687 
Loop time of 33.1446 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.207 hours/ns, 30.171 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    | 32.612     | 32.612     | 32.612     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10256    | 0.10256    | 0.10256    |   0.0 |  0.31
Output  | 0.00015294 | 0.00015294 | 0.00015294 |   0.0 |  0.00
Modify  | 0.36733    | 0.36733    | 0.36733    |   0.0 |  1.11
Other   |            | 0.06293    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.935808348886, Press = -55.5161529046432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17657.979   -17657.979   -17729.608   -17729.608    277.21025    277.21025    31776.124    31776.124   -704.92687   -704.92687 
    6000   -17657.398   -17657.398   -17728.533   -17728.533    275.29862    275.29862    31784.996    31784.996   -2285.6701   -2285.6701 
Loop time of 32.8888 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.627 ns/day, 9.136 hours/ns, 30.405 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    | 32.344     | 32.344     | 32.344     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10101    | 0.10101    | 0.10101    |   0.0 |  0.31
Output  | 0.0001531  | 0.0001531  | 0.0001531  |   0.0 |  0.00
Modify  | 0.3815     | 0.3815     | 0.3815     |   0.0 |  1.16
Other   |            | 0.06254    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.988778365674, Press = 24.4908121327926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17657.398   -17657.398   -17728.533   -17728.533    275.29862    275.29862    31784.996    31784.996   -2285.6701   -2285.6701 
    7000   -17659.014   -17659.014   -17729.976   -17729.976    274.62881    274.62881    31786.901    31786.901   -2299.3035   -2299.3035 
Loop time of 33.6165 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.570 ns/day, 9.338 hours/ns, 29.747 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    | 33.054     | 33.054     | 33.054     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10363    | 0.10363    | 0.10363    |   0.0 |  0.31
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.39529    | 0.39529    | 0.39529    |   0.0 |  1.18
Other   |            | 0.06329    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.176688119932, Press = 29.1778313933143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17659.014   -17659.014   -17729.976   -17729.976    274.62881    274.62881    31786.901    31786.901   -2299.3035   -2299.3035 
    8000   -17656.492   -17656.492   -17725.688   -17725.688    267.79427    267.79427    31781.642    31781.642   -1103.1409   -1103.1409 
Loop time of 32.9454 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.623 ns/day, 9.152 hours/ns, 30.353 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    | 32.407     | 32.407     | 32.407     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10099    | 0.10099    | 0.10099    |   0.0 |  0.31
Output  | 0.00015349 | 0.00015349 | 0.00015349 |   0.0 |  0.00
Modify  | 0.37476    | 0.37476    | 0.37476    |   0.0 |  1.14
Other   |            | 0.06235    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.428827562639, Press = 33.4962136394157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17656.492   -17656.492   -17725.688   -17725.688    267.79427    267.79427    31781.642    31781.642   -1103.1409   -1103.1409 
    9000   -17657.624   -17657.624    -17727.73    -17727.73    271.31594    271.31594    31750.792    31750.792    1453.1374    1453.1374 
Loop time of 33.66 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.567 ns/day, 9.350 hours/ns, 29.709 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    | 33.091     | 33.091     | 33.091     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10528    | 0.10528    | 0.10528    |   0.0 |  0.31
Output  | 0.00018983 | 0.00018983 | 0.00018983 |   0.0 |  0.00
Modify  | 0.39902    | 0.39902    | 0.39902    |   0.0 |  1.19
Other   |            | 0.06462    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.172773879386, Press = 29.5670926578597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17657.624   -17657.624    -17727.73    -17727.73    271.31594    271.31594    31750.792    31750.792    1453.1374    1453.1374 
   10000   -17654.492   -17654.492   -17725.208   -17725.208     273.6801     273.6801    31754.053    31754.053    1403.0907    1403.0907 
Loop time of 33.8294 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.560 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    | 33.263     | 33.263     | 33.263     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10461    | 0.10461    | 0.10461    |   0.0 |  0.31
Output  | 0.00015359 | 0.00015359 | 0.00015359 |   0.0 |  0.00
Modify  | 0.39862    | 0.39862    | 0.39862    |   0.0 |  1.18
Other   |            | 0.0634     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.791088184473, Press = 11.7771861926375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17654.492   -17654.492   -17725.208   -17725.208     273.6801     273.6801    31754.053    31754.053    1403.0907    1403.0907 
   11000   -17658.326   -17658.326   -17727.011   -17727.011    265.81876    265.81876    31739.408    31739.408    2687.7591    2687.7591 
Loop time of 33.0593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.613 ns/day, 9.183 hours/ns, 30.249 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    | 32.51      | 32.51      | 32.51      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10241    | 0.10241    | 0.10241    |   0.0 |  0.31
Output  | 0.00015367 | 0.00015367 | 0.00015367 |   0.0 |  0.00
Modify  | 0.38486    | 0.38486    | 0.38486    |   0.0 |  1.16
Other   |            | 0.06236    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111992.0 ave      111992 max      111992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111992
Ave neighs/atom = 55.996000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.803180128461, Press = 11.289055858665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17658.326   -17658.326   -17727.011   -17727.011    265.81876    265.81876    31739.408    31739.408    2687.7591    2687.7591 
   12000   -17655.073   -17655.073   -17728.016   -17728.016     282.2947     282.2947    31767.132    31767.132   -280.51569   -280.51569 
Loop time of 33.7014 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.564 ns/day, 9.361 hours/ns, 29.672 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    | 33.139     | 33.139     | 33.139     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10381    | 0.10381    | 0.10381    |   0.0 |  0.31
Output  | 0.00015457 | 0.00015457 | 0.00015457 |   0.0 |  0.00
Modify  | 0.39447    | 0.39447    | 0.39447    |   0.0 |  1.17
Other   |            | 0.06434    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.854306534719, Press = 5.31751563288646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17655.073   -17655.073   -17728.016   -17728.016     282.2947     282.2947    31767.132    31767.132   -280.51569   -280.51569 
   13000   -17660.201   -17660.201    -17729.03    -17729.03    266.37686    266.37686      31773.7      31773.7   -839.02315   -839.02315 
Loop time of 33.8103 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.555 ns/day, 9.392 hours/ns, 29.577 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.24      | 33.24      | 33.24      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1057     | 0.1057     | 0.1057     |   0.0 |  0.31
Output  | 0.00015313 | 0.00015313 | 0.00015313 |   0.0 |  0.00
Modify  | 0.39999    | 0.39999    | 0.39999    |   0.0 |  1.18
Other   |            | 0.06445    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.763364002739, Press = 6.31039468531598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17660.201   -17660.201    -17729.03    -17729.03    266.37686    266.37686      31773.7      31773.7   -839.02315   -839.02315 
   14000   -17657.505   -17657.505   -17727.737   -17727.737    271.80597    271.80597    31772.894    31772.894   -1196.4182   -1196.4182 
Loop time of 33.6842 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.565 ns/day, 9.357 hours/ns, 29.687 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    | 33.121     | 33.121     | 33.121     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10454    | 0.10454    | 0.10454    |   0.0 |  0.31
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.39406    | 0.39406    | 0.39406    |   0.0 |  1.17
Other   |            | 0.06419    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.798467130208, Press = 5.73286990931095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17657.505   -17657.505   -17727.737   -17727.737    271.80597    271.80597    31772.894    31772.894   -1196.4182   -1196.4182 
   15000   -17655.329   -17655.329   -17727.088   -17727.088    277.71298    277.71298    31767.339    31767.339   -154.61237   -154.61237 
Loop time of 33.8358 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.554 ns/day, 9.399 hours/ns, 29.555 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    | 33.259     | 33.259     | 33.259     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10628    | 0.10628    | 0.10628    |   0.0 |  0.31
Output  | 0.00015788 | 0.00015788 | 0.00015788 |   0.0 |  0.00
Modify  | 0.40529    | 0.40529    | 0.40529    |   0.0 |  1.20
Other   |            | 0.06494    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.751625727032, Press = 7.32551737899814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17655.329   -17655.329   -17727.088   -17727.088    277.71298    277.71298    31767.339    31767.339   -154.61237   -154.61237 
   16000    -17658.11    -17658.11   -17729.898   -17729.898    277.82849    277.82849    31775.653    31775.653   -797.13022   -797.13022 
Loop time of 32.7142 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.641 ns/day, 9.087 hours/ns, 30.568 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    | 32.167     | 32.167     | 32.167     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10189    | 0.10189    | 0.10189    |   0.0 |  0.31
Output  | 0.00015844 | 0.00015844 | 0.00015844 |   0.0 |  0.00
Modify  | 0.38163    | 0.38163    | 0.38163    |   0.0 |  1.17
Other   |            | 0.06332    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.902155556835, Press = 1.94574905992543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17658.11    -17658.11   -17729.898   -17729.898    277.82849    277.82849    31775.653    31775.653   -797.13022   -797.13022 
   17000   -17655.213   -17655.213    -17724.89    -17724.89    269.65499    269.65499    31772.952    31772.952    258.52334    258.52334 
Loop time of 32.1963 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.684 ns/day, 8.943 hours/ns, 31.059 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    | 31.671     | 31.671     | 31.671     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098132   | 0.098132   | 0.098132   |   0.0 |  0.30
Output  | 0.00015588 | 0.00015588 | 0.00015588 |   0.0 |  0.00
Modify  | 0.36648    | 0.36648    | 0.36648    |   0.0 |  1.14
Other   |            | 0.06082    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.876034351394, Press = 4.00755719608422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17655.213   -17655.213    -17724.89    -17724.89    269.65499    269.65499    31772.952    31772.952    258.52334    258.52334 
   18000   -17657.591   -17657.591   -17728.108   -17728.108    272.90787    272.90787    31798.813    31798.813   -3146.6075   -3146.6075 
Loop time of 31.4092 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.751 ns/day, 8.725 hours/ns, 31.838 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    | 30.904     | 30.904     | 30.904     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095322   | 0.095322   | 0.095322   |   0.0 |  0.30
Output  | 0.00015499 | 0.00015499 | 0.00015499 |   0.0 |  0.00
Modify  | 0.35016    | 0.35016    | 0.35016    |   0.0 |  1.11
Other   |            | 0.05959    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.848880979311, Press = 6.66773099390154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17657.591   -17657.591   -17728.108   -17728.108    272.90787    272.90787    31798.813    31798.813   -3146.6075   -3146.6075 
   19000   -17657.597   -17657.597   -17728.455   -17728.455    274.22979    274.22979    31781.986    31781.986   -1433.0441   -1433.0441 
Loop time of 34.0003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.541 ns/day, 9.445 hours/ns, 29.411 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    | 33.432     | 33.432     | 33.432     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10553    | 0.10553    | 0.10553    |   0.0 |  0.31
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.39899    | 0.39899    | 0.39899    |   0.0 |  1.17
Other   |            | 0.06358    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.786166988136, Press = 8.91687535548624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17657.597   -17657.597   -17728.455   -17728.455    274.22979    274.22979    31781.986    31781.986   -1433.0441   -1433.0441 
   20000   -17654.878   -17654.878   -17727.394   -17727.394    280.64517    280.64517    31766.645    31766.645   -261.38121   -261.38121 
Loop time of 34.7284 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.488 ns/day, 9.647 hours/ns, 28.795 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.138     | 34.138     | 34.138     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10757    | 0.10757    | 0.10757    |   0.0 |  0.31
Output  | 0.00015362 | 0.00015362 | 0.00015362 |   0.0 |  0.00
Modify  | 0.41751    | 0.41751    | 0.41751    |   0.0 |  1.20
Other   |            | 0.06532    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.756202633492, Press = 6.62624318932774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17654.878   -17654.878   -17727.394   -17727.394    280.64517    280.64517    31766.645    31766.645   -261.38121   -261.38121 
   21000   -17657.379   -17657.379   -17728.213   -17728.213    274.13488    274.13488    31764.059    31764.059    237.73096    237.73096 
Loop time of 31.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.731 ns/day, 8.788 hours/ns, 31.607 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    | 31.126     | 31.126     | 31.126     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097106   | 0.097106   | 0.097106   |   0.0 |  0.31
Output  | 0.00015607 | 0.00015607 | 0.00015607 |   0.0 |  0.00
Modify  | 0.35496    | 0.35496    | 0.35496    |   0.0 |  1.12
Other   |            | 0.06023    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.723453086807, Press = 3.45931822473629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17657.379   -17657.379   -17728.213   -17728.213    274.13488    274.13488    31764.059    31764.059    237.73096    237.73096 
   22000   -17658.083   -17658.083   -17727.878   -17727.878    270.11577    270.11577    31774.863    31774.863   -805.44959   -805.44959 
Loop time of 32.118 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 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    | 31.591     | 31.591     | 31.591     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099525   | 0.099525   | 0.099525   |   0.0 |  0.31
Output  | 0.00018934 | 0.00018934 | 0.00018934 |   0.0 |  0.00
Modify  | 0.36561    | 0.36561    | 0.36561    |   0.0 |  1.14
Other   |            | 0.06175    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 273.69256083154, Press = 2.74698819967695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17658.083   -17658.083   -17727.878   -17727.878    270.11577    270.11577    31774.863    31774.863   -805.44959   -805.44959 
   23000   -17654.832   -17654.832   -17726.509   -17726.509    277.39928    277.39928    31767.759    31767.759   0.67211151   0.67211151 
Loop time of 33.0588 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.614 ns/day, 9.183 hours/ns, 30.249 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    | 32.506     | 32.506     | 32.506     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10278    | 0.10278    | 0.10278    |   0.0 |  0.31
Output  | 0.00015261 | 0.00015261 | 0.00015261 |   0.0 |  0.00
Modify  | 0.38635    | 0.38635    | 0.38635    |   0.0 |  1.17
Other   |            | 0.06314    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.675086576185, Press = 3.97967670075513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17654.832   -17654.832   -17726.509   -17726.509    277.39928    277.39928    31767.759    31767.759   0.67211151   0.67211151 
   24000   -17659.911   -17659.911   -17729.874   -17729.874    270.76444    270.76444    31768.208    31768.208   -335.03897   -335.03897 
Loop time of 32.7556 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.638 ns/day, 9.099 hours/ns, 30.529 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    | 32.207     | 32.207     | 32.207     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10153    | 0.10153    | 0.10153    |   0.0 |  0.31
Output  | 0.00019149 | 0.00019149 | 0.00019149 |   0.0 |  0.00
Modify  | 0.38337    | 0.38337    | 0.38337    |   0.0 |  1.17
Other   |            | 0.06358    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.690223676536, Press = 4.73125678480866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17659.911   -17659.911   -17729.874   -17729.874    270.76444    270.76444    31768.208    31768.208   -335.03897   -335.03897 
   25000   -17653.694   -17653.694   -17727.568   -17727.568    285.89863    285.89863    31785.158    31785.158   -1434.0911   -1434.0911 
Loop time of 32.7194 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.641 ns/day, 9.089 hours/ns, 30.563 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    | 32.174     | 32.174     | 32.174     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.101      | 0.101      | 0.101      |   0.0 |  0.31
Output  | 0.00015431 | 0.00015431 | 0.00015431 |   0.0 |  0.00
Modify  | 0.38152    | 0.38152    | 0.38152    |   0.0 |  1.17
Other   |            | 0.06262    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 273.725385238479, Press = 4.47830539975829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17653.694   -17653.694   -17727.568   -17727.568    285.89863    285.89863    31785.158    31785.158   -1434.0911   -1434.0911 
   26000   -17659.839   -17659.839   -17730.009   -17730.009    271.56697    271.56697    31771.172    31771.172    -375.2923    -375.2923 
Loop time of 34.0186 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.540 ns/day, 9.450 hours/ns, 29.396 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    | 33.445     | 33.445     | 33.445     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1066     | 0.1066     | 0.1066     |   0.0 |  0.31
Output  | 0.00015442 | 0.00015442 | 0.00015442 |   0.0 |  0.00
Modify  | 0.40309    | 0.40309    | 0.40309    |   0.0 |  1.18
Other   |            | 0.06395    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.733016853013, Press = 3.03961797605186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17659.839   -17659.839   -17730.009   -17730.009    271.56697    271.56697    31771.172    31771.172    -375.2923    -375.2923 
   27000   -17657.867   -17657.867   -17726.649   -17726.649    266.19105    266.19105    31815.287    31815.287   -4935.5583   -4935.5583 
Loop time of 32.5623 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 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    | 32.02      | 32.02      | 32.02      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10081    | 0.10081    | 0.10081    |   0.0 |  0.31
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.37751    | 0.37751    | 0.37751    |   0.0 |  1.16
Other   |            | 0.06346    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.695755426718, Press = 3.69203727663392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17657.867   -17657.867   -17726.649   -17726.649    266.19105    266.19105    31815.287    31815.287   -4935.5583   -4935.5583 
   28000   -17657.744   -17657.744    -17726.75    -17726.75    267.06065    267.06065    31789.104    31789.104   -2471.4239   -2471.4239 
Loop time of 33.198 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.603 ns/day, 9.222 hours/ns, 30.122 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    | 32.643     | 32.643     | 32.643     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.31
Output  | 0.00015621 | 0.00015621 | 0.00015621 |   0.0 |  0.00
Modify  | 0.387      | 0.387      | 0.387      |   0.0 |  1.17
Other   |            | 0.06444    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.641010218016, Press = 3.23728267975377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17657.744   -17657.744    -17726.75    -17726.75    267.06065    267.06065    31789.104    31789.104   -2471.4239   -2471.4239 
   29000   -17660.784   -17660.784   -17729.705   -17729.705    266.73347    266.73347    31775.036    31775.036   -1006.8886   -1006.8886 
Loop time of 32.3024 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 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    | 31.78      | 31.78      | 31.78      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099087   | 0.099087   | 0.099087   |   0.0 |  0.31
Output  | 0.00015695 | 0.00015695 | 0.00015695 |   0.0 |  0.00
Modify  | 0.36393    | 0.36393    | 0.36393    |   0.0 |  1.13
Other   |            | 0.05972    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 273.519770383887, Press = 2.34264048142405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17660.784   -17660.784   -17729.705   -17729.705    266.73347    266.73347    31775.036    31775.036   -1006.8886   -1006.8886 
   30000   -17658.736   -17658.736   -17728.281   -17728.281    269.14754    269.14754    31757.285    31757.285    276.38676    276.38676 
Loop time of 31.9095 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.708 ns/day, 8.864 hours/ns, 31.339 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    | 31.387     | 31.387     | 31.387     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097527   | 0.097527   | 0.097527   |   0.0 |  0.31
Output  | 0.00023621 | 0.00023621 | 0.00023621 |   0.0 |  0.00
Modify  | 0.36313    | 0.36313    | 0.36313    |   0.0 |  1.14
Other   |            | 0.06154    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.517771192718, Press = 2.36854322357601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17658.736   -17658.736   -17728.281   -17728.281    269.14754    269.14754    31757.285    31757.285    276.38676    276.38676 
   31000   -17654.429   -17654.429   -17725.996   -17725.996    276.97222    276.97222    31773.387    31773.387   -577.37334   -577.37334 
Loop time of 33.0348 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.615 ns/day, 9.176 hours/ns, 30.271 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    | 32.477     | 32.477     | 32.477     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10276    | 0.10276    | 0.10276    |   0.0 |  0.31
Output  | 0.00016402 | 0.00016402 | 0.00016402 |   0.0 |  0.00
Modify  | 0.39111    | 0.39111    | 0.39111    |   0.0 |  1.18
Other   |            | 0.06367    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.546539644102, Press = 3.33952286422279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17654.429   -17654.429   -17725.996   -17725.996    276.97222    276.97222    31773.387    31773.387   -577.37334   -577.37334 
   32000   -17658.383   -17658.383   -17729.081   -17729.081    273.60683    273.60683    31772.621    31772.621   -806.10282   -806.10282 
Loop time of 32.792 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.635 ns/day, 9.109 hours/ns, 30.495 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    | 32.247     | 32.247     | 32.247     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10066    | 0.10066    | 0.10066    |   0.0 |  0.31
Output  | 0.00015584 | 0.00015584 | 0.00015584 |   0.0 |  0.00
Modify  | 0.38109    | 0.38109    | 0.38109    |   0.0 |  1.16
Other   |            | 0.06314    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.622872370682, Press = 3.23788084424784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17658.383   -17658.383   -17729.081   -17729.081    273.60683    273.60683    31772.621    31772.621   -806.10282   -806.10282 
   33000    -17655.67    -17655.67    -17726.26    -17726.26    273.18903    273.18903    31760.149    31760.149    664.60385    664.60385 
Loop time of 31.1322 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.121 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.631     | 30.631     | 30.631     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093914   | 0.093914   | 0.093914   |   0.0 |  0.30
Output  | 0.00015578 | 0.00015578 | 0.00015578 |   0.0 |  0.00
Modify  | 0.34703    | 0.34703    | 0.34703    |   0.0 |  1.11
Other   |            | 0.05984    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.645818689907, Press = 2.53871752411935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17655.67    -17655.67    -17726.26    -17726.26    273.18903    273.18903    31760.149    31760.149    664.60385    664.60385 
   34000   -17659.729   -17659.729   -17728.923   -17728.923    267.79072    267.79072    31763.529    31763.529    246.60203    246.60203 
Loop time of 31.4291 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.749 ns/day, 8.730 hours/ns, 31.818 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.918     | 30.918     | 30.918     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095973   | 0.095973   | 0.095973   |   0.0 |  0.31
Output  | 0.00015596 | 0.00015596 | 0.00015596 |   0.0 |  0.00
Modify  | 0.35446    | 0.35446    | 0.35446    |   0.0 |  1.13
Other   |            | 0.06058    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 273.595406325777, Press = 2.89276615915893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17659.729   -17659.729   -17728.923   -17728.923    267.79072    267.79072    31763.529    31763.529    246.60203    246.60203 
   35000   -17657.115   -17657.115    -17728.49    -17728.49    276.23188    276.23188     31778.65     31778.65   -1361.2414   -1361.2414 
Loop time of 31.1691 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.658 hours/ns, 32.083 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.663     | 30.663     | 30.663     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094772   | 0.094772   | 0.094772   |   0.0 |  0.30
Output  | 0.00015686 | 0.00015686 | 0.00015686 |   0.0 |  0.00
Modify  | 0.34947    | 0.34947    | 0.34947    |   0.0 |  1.12
Other   |            | 0.06118    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.580025381916, Press = 1.46861634313596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17657.115   -17657.115    -17728.49    -17728.49    276.23188    276.23188     31778.65     31778.65   -1361.2414   -1361.2414 
   36000   -17655.225   -17655.225   -17728.442   -17728.442    283.35819    283.35819    31795.553    31795.553   -3115.0099   -3115.0099 
Loop time of 31.1349 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.649 hours/ns, 32.118 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.632     | 30.632     | 30.632     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094432   | 0.094432   | 0.094432   |   0.0 |  0.30
Output  | 0.00015629 | 0.00015629 | 0.00015629 |   0.0 |  0.00
Modify  | 0.34799    | 0.34799    | 0.34799    |   0.0 |  1.12
Other   |            | 0.06005    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.56974492733, Press = 0.730554572858011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17655.225   -17655.225   -17728.442   -17728.442    283.35819    283.35819    31795.553    31795.553   -3115.0099   -3115.0099 
   37000   -17658.323   -17658.323   -17730.853   -17730.853    280.69607    280.69607    31783.398    31783.398   -1912.6678   -1912.6678 
Loop time of 31.1582 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.094 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.653     | 30.653     | 30.653     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094848   | 0.094848   | 0.094848   |   0.0 |  0.30
Output  | 0.00015592 | 0.00015592 | 0.00015592 |   0.0 |  0.00
Modify  | 0.34996    | 0.34996    | 0.34996    |   0.0 |  1.12
Other   |            | 0.06056    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.599381161601, Press = 0.553078716154359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17658.323   -17658.323   -17730.853   -17730.853    280.69607    280.69607    31783.398    31783.398   -1912.6678   -1912.6678 
   38000   -17653.199   -17653.199   -17725.761   -17725.761    280.82209    280.82209    31796.114    31796.114    -2605.483    -2605.483 
Loop time of 31.1794 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.771 ns/day, 8.661 hours/ns, 32.072 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.677     | 30.677     | 30.677     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094253   | 0.094253   | 0.094253   |   0.0 |  0.30
Output  | 0.00019946 | 0.00019946 | 0.00019946 |   0.0 |  0.00
Modify  | 0.34762    | 0.34762    | 0.34762    |   0.0 |  1.11
Other   |            | 0.0604     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.654494604283, Press = 0.694228829740714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17653.199   -17653.199   -17725.761   -17725.761    280.82209    280.82209    31796.114    31796.114    -2605.483    -2605.483 
   39000   -17657.771   -17657.771   -17729.281   -17729.281    276.75066    276.75066    31762.011    31762.011     202.6853     202.6853 
Loop time of 31.134 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.119 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.63      | 30.63      | 30.63      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094335   | 0.094335   | 0.094335   |   0.0 |  0.30
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.34871    | 0.34871    | 0.34871    |   0.0 |  1.12
Other   |            | 0.06033    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.657956359276, Press = 0.700187302054591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17657.771   -17657.771   -17729.281   -17729.281    276.75066    276.75066    31762.011    31762.011     202.6853     202.6853 
   40000   -17654.597   -17654.597   -17725.559   -17725.559    274.63219    274.63219     31770.52     31770.52    -145.7384    -145.7384 
Loop time of 31.0857 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.779 ns/day, 8.635 hours/ns, 32.169 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.582     | 30.582     | 30.582     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094409   | 0.094409   | 0.094409   |   0.0 |  0.30
Output  | 0.0001922  | 0.0001922  | 0.0001922  |   0.0 |  0.00
Modify  | 0.34894    | 0.34894    | 0.34894    |   0.0 |  1.12
Other   |            | 0.06024    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.716661694366, Press = 0.757820613164537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17654.597   -17654.597   -17725.559   -17725.559    274.63219    274.63219     31770.52     31770.52    -145.7384    -145.7384 
   41000   -17656.283   -17656.283    -17727.74    -17727.74    276.54601    276.54601    31747.622    31747.622    1496.0527    1496.0527 
Loop time of 31.1484 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.104 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.644     | 30.644     | 30.644     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094546   | 0.094546   | 0.094546   |   0.0 |  0.30
Output  | 0.00015649 | 0.00015649 | 0.00015649 |   0.0 |  0.00
Modify  | 0.34892    | 0.34892    | 0.34892    |   0.0 |  1.12
Other   |            | 0.06101    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.696321271627, Press = 1.77922057747308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17656.283   -17656.283    -17727.74    -17727.74    276.54601    276.54601    31747.622    31747.622    1496.0527    1496.0527 
   42000   -17657.704   -17657.704   -17729.144   -17729.144    276.47786    276.47786    31702.327    31702.327    6621.4518    6621.4518 
Loop time of 31.1265 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.646 hours/ns, 32.127 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.624     | 30.624     | 30.624     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094051   | 0.094051   | 0.094051   |   0.0 |  0.30
Output  | 0.00015761 | 0.00015761 | 0.00015761 |   0.0 |  0.00
Modify  | 0.34855    | 0.34855    | 0.34855    |   0.0 |  1.12
Other   |            | 0.06016    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.679332034565, Press = 2.02156092860801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17657.704   -17657.704   -17729.144   -17729.144    276.47786    276.47786    31702.327    31702.327    6621.4518    6621.4518 
   43000   -17657.732   -17657.732   -17729.189   -17729.189    276.54738    276.54738    31741.276    31741.276    2335.1947    2335.1947 
Loop time of 31.124 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.646 hours/ns, 32.130 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.618     | 30.618     | 30.618     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094646   | 0.094646   | 0.094646   |   0.0 |  0.30
Output  | 0.00015835 | 0.00015835 | 0.00015835 |   0.0 |  0.00
Modify  | 0.35023    | 0.35023    | 0.35023    |   0.0 |  1.13
Other   |            | 0.06097    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.685467106801, Press = 0.974316860353645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17657.732   -17657.732   -17729.189   -17729.189    276.54738    276.54738    31741.276    31741.276    2335.1947    2335.1947 
   44000   -17657.806   -17657.806   -17729.204   -17729.204    276.31692    276.31692    31767.011    31767.011    156.10062    156.10062 
Loop time of 31.1572 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.095 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.651     | 30.651     | 30.651     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094926   | 0.094926   | 0.094926   |   0.0 |  0.30
Output  | 0.00015682 | 0.00015682 | 0.00015682 |   0.0 |  0.00
Modify  | 0.34987    | 0.34987    | 0.34987    |   0.0 |  1.12
Other   |            | 0.06079    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.664491222908, Press = 2.27327693736483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17657.806   -17657.806   -17729.204   -17729.204    276.31692    276.31692    31767.011    31767.011    156.10062    156.10062 
   45000   -17659.617   -17659.617   -17730.303   -17730.303    273.56124    273.56124    31765.191    31765.191     16.72102     16.72102 
Loop time of 31.189 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.770 ns/day, 8.664 hours/ns, 32.063 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    | 30.686     | 30.686     | 30.686     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093921   | 0.093921   | 0.093921   |   0.0 |  0.30
Output  | 0.00015699 | 0.00015699 | 0.00015699 |   0.0 |  0.00
Modify  | 0.34885    | 0.34885    | 0.34885    |   0.0 |  1.12
Other   |            | 0.0604     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.654677900718, Press = 0.76522851694739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17659.617   -17659.617   -17730.303   -17730.303    273.56124    273.56124    31765.191    31765.191     16.72102     16.72102 
   46000   -17657.098   -17657.098   -17727.734   -17727.734    273.37184    273.37184     31728.21     31728.21     4297.082     4297.082 
Loop time of 31.1313 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.122 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.628     | 30.628     | 30.628     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094916   | 0.094916   | 0.094916   |   0.0 |  0.30
Output  | 0.00015651 | 0.00015651 | 0.00015651 |   0.0 |  0.00
Modify  | 0.34848    | 0.34848    | 0.34848    |   0.0 |  1.12
Other   |            | 0.05987    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.615848401236, Press = 0.694472192489306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17657.098   -17657.098   -17727.734   -17727.734    273.37184    273.37184     31728.21     31728.21     4297.082     4297.082 
   47000   -17660.005   -17660.005   -17729.556   -17729.556    269.16669    269.16669    31737.129    31737.129    2752.3223    2752.3223 
Loop time of 31.1528 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.100 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.65      | 30.65      | 30.65      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094184   | 0.094184   | 0.094184   |   0.0 |  0.30
Output  | 0.00015612 | 0.00015612 | 0.00015612 |   0.0 |  0.00
Modify  | 0.34866    | 0.34866    | 0.34866    |   0.0 |  1.12
Other   |            | 0.05969    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.549951843034, Press = 1.69863978634269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17660.005   -17660.005   -17729.556   -17729.556    269.16669    269.16669    31737.129    31737.129    2752.3223    2752.3223 
   48000   -17657.326   -17657.326   -17727.655   -17727.655    272.17824    272.17824     31765.02     31765.02   -183.20138   -183.20138 
Loop time of 31.1661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.657 hours/ns, 32.086 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    | 30.661     | 30.661     | 30.661     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095159   | 0.095159   | 0.095159   |   0.0 |  0.31
Output  | 0.00015832 | 0.00015832 | 0.00015832 |   0.0 |  0.00
Modify  | 0.3494     | 0.3494     | 0.3494     |   0.0 |  1.12
Other   |            | 0.06055    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.526682270929, Press = 2.05228765044129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17657.326   -17657.326   -17727.655   -17727.655    272.17824    272.17824     31765.02     31765.02   -183.20138   -183.20138 
   49000   -17654.551   -17654.551    -17727.67    -17727.67    282.97776    282.97776    31777.726    31777.726   -1434.2079   -1434.2079 
Loop time of 31.1222 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.645 hours/ns, 32.131 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    | 30.619     | 30.619     | 30.619     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094838   | 0.094838   | 0.094838   |   0.0 |  0.30
Output  | 0.00015762 | 0.00015762 | 0.00015762 |   0.0 |  0.00
Modify  | 0.34782    | 0.34782    | 0.34782    |   0.0 |  1.12
Other   |            | 0.06043    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.527666986379, Press = 1.97729064906004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17654.551   -17654.551    -17727.67    -17727.67    282.97776    282.97776    31777.726    31777.726   -1434.2079   -1434.2079 
   50000   -17658.859   -17658.859   -17728.655   -17728.655    270.11905    270.11905    31787.287    31787.287    -2392.843    -2392.843 
Loop time of 31.1426 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.651 hours/ns, 32.110 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.639     | 30.639     | 30.639     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094253   | 0.094253   | 0.094253   |   0.0 |  0.30
Output  | 0.00019999 | 0.00019999 | 0.00019999 |   0.0 |  0.00
Modify  | 0.34871    | 0.34871    | 0.34871    |   0.0 |  1.12
Other   |            | 0.06059    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.523546877907, Press = 1.38227269685604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17658.859   -17658.859   -17728.655   -17728.655    270.11905    270.11905    31787.287    31787.287    -2392.843    -2392.843 
   51000    -17656.03    -17656.03   -17727.932   -17727.932    278.26827    278.26827    31784.022    31784.022   -1880.7427   -1880.7427 
Loop time of 31.1303 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.647 hours/ns, 32.123 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    | 30.626     | 30.626     | 30.626     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094894   | 0.094894   | 0.094894   |   0.0 |  0.30
Output  | 0.00019187 | 0.00019187 | 0.00019187 |   0.0 |  0.00
Modify  | 0.34847    | 0.34847    | 0.34847    |   0.0 |  1.12
Other   |            | 0.06085    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.51734938898, Press = 1.38766893443731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -17656.03    -17656.03   -17727.932   -17727.932    278.26827    278.26827    31784.022    31784.022   -1880.7427   -1880.7427 
   52000   -17660.162   -17660.162   -17728.928   -17728.928    266.13219    266.13219    31757.423    31757.423    780.22245    780.22245 
Loop time of 31.1393 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.650 hours/ns, 32.114 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.636     | 30.636     | 30.636     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09446    | 0.09446    | 0.09446    |   0.0 |  0.30
Output  | 0.00019832 | 0.00019832 | 0.00019832 |   0.0 |  0.00
Modify  | 0.34827    | 0.34827    | 0.34827    |   0.0 |  1.12
Other   |            | 0.06066    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.476439011278, Press = 1.11259127019262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17660.162   -17660.162   -17728.928   -17728.928    266.13219    266.13219    31757.423    31757.423    780.22245    780.22245 
   53000   -17658.804   -17658.804   -17728.166   -17728.166    268.43868    268.43868    31747.439    31747.439    1597.6464    1597.6464 
Loop time of 31.1288 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.647 hours/ns, 32.125 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    | 30.625     | 30.625     | 30.625     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094108   | 0.094108   | 0.094108   |   0.0 |  0.30
Output  | 0.00042915 | 0.00042915 | 0.00042915 |   0.0 |  0.00
Modify  | 0.34913    | 0.34913    | 0.34913    |   0.0 |  1.12
Other   |            | 0.06017    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.453264831535, Press = 0.765882384558103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17658.804   -17658.804   -17728.166   -17728.166    268.43868    268.43868    31747.439    31747.439    1597.6464    1597.6464 
   54000   -17656.948   -17656.948   -17726.451   -17726.451    268.98332    268.98332    31745.655    31745.655      1724.29      1724.29 
Loop time of 31.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.106 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.644     | 30.644     | 30.644     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094687   | 0.094687   | 0.094687   |   0.0 |  0.30
Output  | 0.000156   | 0.000156   | 0.000156   |   0.0 |  0.00
Modify  | 0.34761    | 0.34761    | 0.34761    |   0.0 |  1.12
Other   |            | 0.06029    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.450116033298, Press = 0.530090694243112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17656.948   -17656.948   -17726.451   -17726.451    268.98332    268.98332    31745.655    31745.655      1724.29      1724.29 
   55000   -17656.661   -17656.661   -17728.057   -17728.057     276.3106     276.3106    31771.608    31771.608   -1545.2387   -1545.2387 
Loop time of 31.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.106 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.641     | 30.641     | 30.641     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094824   | 0.094824   | 0.094824   |   0.0 |  0.30
Output  | 0.00015869 | 0.00015869 | 0.00015869 |   0.0 |  0.00
Modify  | 0.34961    | 0.34961    | 0.34961    |   0.0 |  1.12
Other   |            | 0.06074    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.393800034017, Press = -0.0503927110090195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17656.661   -17656.661   -17728.057   -17728.057     276.3106     276.3106    31771.608    31771.608   -1545.2387   -1545.2387 
   56000   -17659.716   -17659.716   -17729.089   -17729.089    268.48185    268.48185    31759.924    31759.924    332.38681    332.38681 
Loop time of 31.1652 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.657 hours/ns, 32.087 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.66      | 30.66      | 30.66      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095325   | 0.095325   | 0.095325   |   0.0 |  0.31
Output  | 0.00015817 | 0.00015817 | 0.00015817 |   0.0 |  0.00
Modify  | 0.34907    | 0.34907    | 0.34907    |   0.0 |  1.12
Other   |            | 0.06048    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.37121378414, Press = -0.204241318646333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17659.716   -17659.716   -17729.089   -17729.089    268.48185    268.48185    31759.924    31759.924    332.38681    332.38681 
   57000   -17656.835   -17656.835   -17728.937   -17728.937    279.04142    279.04142    31749.889    31749.889    1364.3377    1364.3377 
Loop time of 31.1847 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.771 ns/day, 8.662 hours/ns, 32.067 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.679     | 30.679     | 30.679     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094789   | 0.094789   | 0.094789   |   0.0 |  0.30
Output  | 0.00015485 | 0.00015485 | 0.00015485 |   0.0 |  0.00
Modify  | 0.34926    | 0.34926    | 0.34926    |   0.0 |  1.12
Other   |            | 0.06108    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.360797247079, Press = 0.528112896520143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -17656.835   -17656.835   -17728.937   -17728.937    279.04142    279.04142    31749.889    31749.889    1364.3377    1364.3377 
   58000   -17658.156   -17658.156   -17727.595   -17727.595    268.73862    268.73862    31744.186    31744.186    1987.0154    1987.0154 
Loop time of 31.1084 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.777 ns/day, 8.641 hours/ns, 32.146 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    | 30.604     | 30.604     | 30.604     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094986   | 0.094986   | 0.094986   |   0.0 |  0.31
Output  | 0.00019506 | 0.00019506 | 0.00019506 |   0.0 |  0.00
Modify  | 0.34895    | 0.34895    | 0.34895    |   0.0 |  1.12
Other   |            | 0.06051    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.378403965074, Press = 1.14323992907008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -17658.156   -17658.156   -17727.595   -17727.595    268.73862    268.73862    31744.186    31744.186    1987.0154    1987.0154 
   59000    -17652.81    -17652.81   -17724.524   -17724.524    277.54067    277.54067    31748.164    31748.164    1890.6171    1890.6171 
Loop time of 31.1252 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.646 hours/ns, 32.128 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    | 30.62      | 30.62      | 30.62      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094259   | 0.094259   | 0.094259   |   0.0 |  0.30
Output  | 0.00015501 | 0.00015501 | 0.00015501 |   0.0 |  0.00
Modify  | 0.3498     | 0.3498     | 0.3498     |   0.0 |  1.12
Other   |            | 0.06053    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.398384262368, Press = 1.83855845977673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000    -17652.81    -17652.81   -17724.524   -17724.524    277.54067    277.54067    31748.164    31748.164    1890.6171    1890.6171 
   60000    -17659.72    -17659.72   -17729.613   -17729.613    270.49298    270.49298    31765.711    31765.711   -652.19371   -652.19371 
Loop time of 31.1475 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.105 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    | 30.643     | 30.643     | 30.643     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094465   | 0.094465   | 0.094465   |   0.0 |  0.30
Output  | 0.00015749 | 0.00015749 | 0.00015749 |   0.0 |  0.00
Modify  | 0.34877    | 0.34877    | 0.34877    |   0.0 |  1.12
Other   |            | 0.06069    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111993.0 ave      111993 max      111993 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.420342635658, Press = 1.59994382091957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000    -17659.72    -17659.72   -17729.613   -17729.613    270.49298    270.49298    31765.711    31765.711   -652.19371   -652.19371 
   61000   -17658.035   -17658.035   -17727.337   -17727.337    268.20485    268.20485    31772.546    31772.546   -452.07644   -452.07644 
Loop time of 31.1458 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.107 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.64      | 30.64      | 30.64      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095136   | 0.095136   | 0.095136   |   0.0 |  0.31
Output  | 0.00015323 | 0.00015323 | 0.00015323 |   0.0 |  0.00
Modify  | 0.35013    | 0.35013    | 0.35013    |   0.0 |  1.12
Other   |            | 0.06082    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.409004090351, Press = 0.60085277307566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -17658.035   -17658.035   -17727.337   -17727.337    268.20485    268.20485    31772.546    31772.546   -452.07644   -452.07644 
   62000   -17657.403   -17657.403   -17730.178   -17730.178    281.64755    281.64755    31804.189    31804.189   -3558.8812   -3558.8812 
Loop time of 31.2058 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 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    | 30.698     | 30.698     | 30.698     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094519   | 0.094519   | 0.094519   |   0.0 |  0.30
Output  | 0.00019402 | 0.00019402 | 0.00019402 |   0.0 |  0.00
Modify  | 0.35107    | 0.35107    | 0.35107    |   0.0 |  1.12
Other   |            | 0.06158    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.349496640911, Press = 0.277193292990745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -17657.403   -17657.403   -17730.178   -17730.178    281.64755    281.64755    31804.189    31804.189   -3558.8812   -3558.8812 
   63000   -17658.918   -17658.918   -17729.751   -17729.751     274.1317     274.1317    31811.236    31811.236   -4143.8522   -4143.8522 
Loop time of 31.2065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 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    | 30.7       | 30.7       | 30.7       |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094851   | 0.094851   | 0.094851   |   0.0 |  0.30
Output  | 0.00015522 | 0.00015522 | 0.00015522 |   0.0 |  0.00
Modify  | 0.35116    | 0.35116    | 0.35116    |   0.0 |  1.13
Other   |            | 0.06046    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.325697609297, Press = 0.302728510647901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -17658.918   -17658.918   -17729.751   -17729.751     274.1317     274.1317    31811.236    31811.236   -4143.8522   -4143.8522 
   64000   -17657.111   -17657.111   -17728.636   -17728.636    276.80805    276.80805    31776.589    31776.589   -1201.1542   -1201.1542 
Loop time of 31.2068 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.769 ns/day, 8.669 hours/ns, 32.044 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    | 30.699     | 30.699     | 30.699     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095302   | 0.095302   | 0.095302   |   0.0 |  0.31
Output  | 0.00015794 | 0.00015794 | 0.00015794 |   0.0 |  0.00
Modify  | 0.35158    | 0.35158    | 0.35158    |   0.0 |  1.13
Other   |            | 0.06096    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.297659077401, Press = 0.748052637906205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -17657.111   -17657.111   -17728.636   -17728.636    276.80805    276.80805    31776.589    31776.589   -1201.1542   -1201.1542 
   65000   -17658.726   -17658.726   -17729.207   -17729.207    272.76756    272.76756    31769.218    31769.218    152.51754    152.51754 
Loop time of 31.1529 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.100 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    | 30.646     | 30.646     | 30.646     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095043   | 0.095043   | 0.095043   |   0.0 |  0.31
Output  | 0.00015648 | 0.00015648 | 0.00015648 |   0.0 |  0.00
Modify  | 0.35096    | 0.35096    | 0.35096    |   0.0 |  1.13
Other   |            | 0.06107    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.286609098275, Press = 1.12079430787305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -17658.726   -17658.726   -17729.207   -17729.207    272.76756    272.76756    31769.218    31769.218    152.51754    152.51754 
   66000   -17661.074   -17661.074   -17729.543   -17729.543    264.98249    264.98249    31762.253    31762.253    642.56036    642.56036 
Loop time of 31.1718 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.659 hours/ns, 32.080 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    | 30.665     | 30.665     | 30.665     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09499    | 0.09499    | 0.09499    |   0.0 |  0.30
Output  | 0.00015641 | 0.00015641 | 0.00015641 |   0.0 |  0.00
Modify  | 0.35046    | 0.35046    | 0.35046    |   0.0 |  1.12
Other   |            | 0.0611     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.28220415399, Press = 1.64815189521902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -17661.074   -17661.074   -17729.543   -17729.543    264.98249    264.98249    31762.253    31762.253    642.56036    642.56036 
   67000    -17657.41    -17657.41   -17727.256   -17727.256    270.30947    270.30947    31760.065    31760.065    641.99385    641.99385 
Loop time of 31.1555 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.097 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    | 30.649     | 30.649     | 30.649     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094317   | 0.094317   | 0.094317   |   0.0 |  0.30
Output  | 0.00015725 | 0.00015725 | 0.00015725 |   0.0 |  0.00
Modify  | 0.35072    | 0.35072    | 0.35072    |   0.0 |  1.13
Other   |            | 0.06108    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.24949197365, Press = 1.70075763878179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000    -17657.41    -17657.41   -17727.256   -17727.256    270.30947    270.30947    31760.065    31760.065    641.99385    641.99385 
   68000   -17659.092   -17659.092   -17728.782   -17728.782    269.70888    269.70888     31791.68     31791.68   -2522.8512   -2522.8512 
Loop time of 31.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.106 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.64      | 30.64      | 30.64      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095103   | 0.095103   | 0.095103   |   0.0 |  0.31
Output  | 0.00015635 | 0.00015635 | 0.00015635 |   0.0 |  0.00
Modify  | 0.35084    | 0.35084    | 0.35084    |   0.0 |  1.13
Other   |            | 0.06061    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.246717101777, Press = 1.44529623194681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -17659.092   -17659.092   -17728.782   -17728.782    269.70888    269.70888     31791.68     31791.68   -2522.8512   -2522.8512 
   69000   -17652.604   -17652.604    -17725.42    -17725.42     281.8057     281.8057     31800.37     31800.37   -3286.0096   -3286.0096 
Loop time of 31.1316 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.122 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    | 30.626     | 30.626     | 30.626     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094869   | 0.094869   | 0.094869   |   0.0 |  0.30
Output  | 0.00015535 | 0.00015535 | 0.00015535 |   0.0 |  0.00
Modify  | 0.3502     | 0.3502     | 0.3502     |   0.0 |  1.12
Other   |            | 0.06057    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.262855194085, Press = 0.662817192643448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -17652.604   -17652.604    -17725.42    -17725.42     281.8057     281.8057     31800.37     31800.37   -3286.0096   -3286.0096 
   70000   -17660.281   -17660.281   -17730.464   -17730.464    271.61683    271.61683    31754.107    31754.107     931.1767     931.1767 
Loop time of 31.1429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.651 hours/ns, 32.110 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    | 30.636     | 30.636     | 30.636     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094121   | 0.094121   | 0.094121   |   0.0 |  0.30
Output  | 0.00015534 | 0.00015534 | 0.00015534 |   0.0 |  0.00
Modify  | 0.35141    | 0.35141    | 0.35141    |   0.0 |  1.13
Other   |            | 0.06096    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.280814774254, Press = 0.665002110106692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -17660.281   -17660.281   -17730.464   -17730.464    271.61683    271.61683    31754.107    31754.107     931.1767     931.1767 
   71000   -17656.217   -17656.217   -17728.733   -17728.733     280.6446     280.6446    31747.606    31747.606    1923.5182    1923.5182 
Loop time of 31.1362 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.649 hours/ns, 32.117 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    | 30.629     | 30.629     | 30.629     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094414   | 0.094414   | 0.094414   |   0.0 |  0.30
Output  | 0.00015637 | 0.00015637 | 0.00015637 |   0.0 |  0.00
Modify  | 0.35197    | 0.35197    | 0.35197    |   0.0 |  1.13
Other   |            | 0.06061    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 273.24067522362, Press = 0.683269943894657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -17656.217   -17656.217   -17728.733   -17728.733     280.6446     280.6446    31747.606    31747.606    1923.5182    1923.5182 
   72000   -17654.836   -17654.836    -17726.69    -17726.69    278.08475    278.08475    31768.948    31768.948    200.98931    200.98931 
Loop time of 31.1146 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.777 ns/day, 8.643 hours/ns, 32.139 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    | 30.607     | 30.607     | 30.607     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095305   | 0.095305   | 0.095305   |   0.0 |  0.31
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.35097    | 0.35097    | 0.35097    |   0.0 |  1.13
Other   |            | 0.06134    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.24318104999, Press = 0.630497190343269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000   -17654.836   -17654.836    -17726.69    -17726.69    278.08475    278.08475    31768.948    31768.948    200.98931    200.98931 
   73000   -17656.607   -17656.607   -17727.693   -17727.693    275.11119    275.11119    31739.213    31739.213    2681.0346    2681.0346 
Loop time of 31.1744 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.660 hours/ns, 32.078 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.667     | 30.667     | 30.667     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094965   | 0.094965   | 0.094965   |   0.0 |  0.30
Output  | 0.00015812 | 0.00015812 | 0.00015812 |   0.0 |  0.00
Modify  | 0.35108    | 0.35108    | 0.35108    |   0.0 |  1.13
Other   |            | 0.06129    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 273.254053174874, Press = 0.494092587924028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000   -17656.607   -17656.607   -17727.693   -17727.693    275.11119    275.11119    31739.213    31739.213    2681.0346    2681.0346 
   74000   -17659.854   -17659.854   -17730.078   -17730.078    271.77415    271.77415    31760.858    31760.858    380.69589    380.69589 
Loop time of 31.1805 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.771 ns/day, 8.661 hours/ns, 32.071 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.675     | 30.675     | 30.675     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094707   | 0.094707   | 0.094707   |   0.0 |  0.30
Output  | 0.00019847 | 0.00019847 | 0.00019847 |   0.0 |  0.00
Modify  | 0.34989    | 0.34989    | 0.34989    |   0.0 |  1.12
Other   |            | 0.0608     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.255631320602, Press = 1.17711297850258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000   -17659.854   -17659.854   -17730.078   -17730.078    271.77415    271.77415    31760.858    31760.858    380.69589    380.69589 
   75000   -17654.966   -17654.966    -17726.74    -17726.74    277.77027    277.77027    31767.312    31767.312    -95.30541    -95.30541 
Loop time of 31.1654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.657 hours/ns, 32.087 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    | 30.659     | 30.659     | 30.659     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094858   | 0.094858   | 0.094858   |   0.0 |  0.30
Output  | 0.00015611 | 0.00015611 | 0.00015611 |   0.0 |  0.00
Modify  | 0.3504     | 0.3504     | 0.3504     |   0.0 |  1.12
Other   |            | 0.06121    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.26644527603, Press = 0.611525199643409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -17654.966   -17654.966    -17726.74    -17726.74    277.77027    277.77027    31767.312    31767.312    -95.30541    -95.30541 
   76000    -17657.01    -17657.01   -17727.729   -17727.729    273.68917    273.68917    31742.731    31742.731    2545.2286    2545.2286 
Loop time of 31.1779 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.771 ns/day, 8.661 hours/ns, 32.074 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    | 30.671     | 30.671     | 30.671     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09492    | 0.09492    | 0.09492    |   0.0 |  0.30
Output  | 0.00015691 | 0.00015691 | 0.00015691 |   0.0 |  0.00
Modify  | 0.35147    | 0.35147    | 0.35147    |   0.0 |  1.13
Other   |            | 0.06084    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.267649627707, Press = 0.884070224636171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000    -17657.01    -17657.01   -17727.729   -17727.729    273.68917    273.68917    31742.731    31742.731    2545.2286    2545.2286 
   77000   -17658.639   -17658.639   -17727.125   -17727.125     265.0496     265.0496    31744.731    31744.731    2004.9347    2004.9347 
Loop time of 31.1208 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.645 hours/ns, 32.133 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    | 30.615     | 30.615     | 30.615     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094948   | 0.094948   | 0.094948   |   0.0 |  0.31
Output  | 0.00015751 | 0.00015751 | 0.00015751 |   0.0 |  0.00
Modify  | 0.35014    | 0.35014    | 0.35014    |   0.0 |  1.13
Other   |            | 0.06081    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111994.0 ave      111994 max      111994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
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 = 273.267563227123, Press = 1.01759969205294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -17658.639   -17658.639   -17727.125   -17727.125     265.0496     265.0496    31744.731    31744.731    2004.9347    2004.9347 
   78000   -17658.682   -17658.682   -17729.019   -17729.019    272.21168    272.21168    31742.954    31742.954    2019.9752    2019.9752 
Loop time of 31.2129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.706     | 30.706     | 30.706     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094406   | 0.094406   | 0.094406   |   0.0 |  0.30
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.35116    | 0.35116    | 0.35116    |   0.0 |  1.13
Other   |            | 0.06096    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.224480592748, Press = 0.96146252279466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -17658.682   -17658.682   -17729.019   -17729.019    272.21168    272.21168    31742.954    31742.954    2019.9752    2019.9752 
   79000   -17657.939   -17657.939    -17730.07    -17730.07    279.15427    279.15427    31753.016    31753.016    1582.4759    1582.4759 
Loop time of 31.147 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.106 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    | 30.641     | 30.641     | 30.641     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094637   | 0.094637   | 0.094637   |   0.0 |  0.30
Output  | 0.00015676 | 0.00015676 | 0.00015676 |   0.0 |  0.00
Modify  | 0.35049    | 0.35049    | 0.35049    |   0.0 |  1.13
Other   |            | 0.06101    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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 = 273.206773357941, Press = 0.871448401014562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -17657.939   -17657.939    -17730.07    -17730.07    279.15427    279.15427    31753.016    31753.016    1582.4759    1582.4759 
   80000   -17659.822   -17659.822   -17730.082   -17730.082    271.91179    271.91179    31774.295    31774.295   -691.96054   -691.96054 
Loop time of 31.1912 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.770 ns/day, 8.664 hours/ns, 32.060 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    | 30.684     | 30.684     | 30.684     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094752   | 0.094752   | 0.094752   |   0.0 |  0.30
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.35099    | 0.35099    | 0.35099    |   0.0 |  1.13
Other   |            | 0.06147    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.187807160294, Press = 0.726470470455542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000   -17659.822   -17659.822   -17730.082   -17730.082    271.91179    271.91179    31774.295    31774.295   -691.96054   -691.96054 
   81000   -17655.856   -17655.856   -17727.394   -17727.394    276.86234    276.86234    31782.365    31782.365   -1138.5474   -1138.5474 
Loop time of 31.1898 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.770 ns/day, 8.664 hours/ns, 32.062 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    | 30.683     | 30.683     | 30.683     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094694   | 0.094694   | 0.094694   |   0.0 |  0.30
Output  | 0.00020041 | 0.00020041 | 0.00020041 |   0.0 |  0.00
Modify  | 0.35091    | 0.35091    | 0.35091    |   0.0 |  1.13
Other   |            | 0.06061    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111995.0 ave      111995 max      111995 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31765.8658071157

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0