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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.855312466621399*${_u_distance}
variable latticeconst_converted equal 2.855312466621399*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8553124666214
Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553125 28.553125 28.553125)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553125 28.553125 28.553125)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXmpUBMu/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXmpUBMu/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.8179810057    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8179810057*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8179810057 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_731771351835_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7945.0495   -7945.0495   -8025.9646   -8025.9646       313.15       313.15    23278.818    23278.818    3712.6625    3712.6625 
    1000   -7859.9933   -7859.9933   -7934.2335   -7934.2335    287.31713    287.31713    23397.543    23397.543    466.23576    466.23576 
Loop time of 45.2526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.909 ns/day, 12.570 hours/ns, 22.098 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    | 44.631     | 44.631     | 44.631     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13742    | 0.13742    | 0.13742    |   0.0 |  0.30
Output  | 0.00019732 | 0.00019732 | 0.00019732 |   0.0 |  0.00
Modify  | 0.40948    | 0.40948    | 0.40948    |   0.0 |  0.90
Other   |            | 0.0749     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7859.9933   -7859.9933   -7934.2335   -7934.2335    287.31713    287.31713    23397.543    23397.543    466.23576    466.23576 
    2000   -7859.6073   -7859.6073   -7941.3916   -7941.3916    316.51353    316.51353    23399.578    23399.578   -279.11175   -279.11175 
Loop time of 47.1864 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.577     | 46.577     | 46.577     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13582    | 0.13582    | 0.13582    |   0.0 |  0.29
Output  | 0.00018583 | 0.00018583 | 0.00018583 |   0.0 |  0.00
Modify  | 0.39966    | 0.39966    | 0.39966    |   0.0 |  0.85
Other   |            | 0.07379    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139217.0 ave      139217 max      139217 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139217
Ave neighs/atom = 69.608500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7859.6073   -7859.6073   -7941.3916   -7941.3916    316.51353    316.51353    23399.578    23399.578   -279.11175   -279.11175 
    3000   -7860.5854   -7860.5854     -7939.48     -7939.48     305.3302     305.3302    23382.842    23382.842     1011.793     1011.793 
Loop time of 47.2756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.132 hours/ns, 21.153 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.658     | 46.658     | 46.658     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13742    | 0.13742    | 0.13742    |   0.0 |  0.29
Output  | 0.00018952 | 0.00018952 | 0.00018952 |   0.0 |  0.00
Modify  | 0.40646    | 0.40646    | 0.40646    |   0.0 |  0.86
Other   |            | 0.07305    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138648.0 ave      138648 max      138648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138648
Ave neighs/atom = 69.324000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7860.5854   -7860.5854     -7939.48     -7939.48     305.3302     305.3302    23382.842    23382.842     1011.793     1011.793 
    4000   -7859.1184   -7859.1184   -7941.3629   -7941.3629    318.29507    318.29507    23429.434    23429.434   -1850.1707   -1850.1707 
Loop time of 47.6176 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.814 ns/day, 13.227 hours/ns, 21.001 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.997     | 46.997     | 46.997     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13849    | 0.13849    | 0.13849    |   0.0 |  0.29
Output  | 0.00018579 | 0.00018579 | 0.00018579 |   0.0 |  0.00
Modify  | 0.40839    | 0.40839    | 0.40839    |   0.0 |  0.86
Other   |            | 0.07316    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138943.0 ave      138943 max      138943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138943
Ave neighs/atom = 69.471500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7859.1184   -7859.1184   -7941.3629   -7941.3629    318.29507    318.29507    23429.434    23429.434   -1850.1707   -1850.1707 
    5000   -7860.9442   -7860.9442   -7941.8613   -7941.8613    313.15764    313.15764    23427.878    23427.878    -1520.242    -1520.242 
Loop time of 46.0702 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.875 ns/day, 12.797 hours/ns, 21.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.469     | 45.469     | 45.469     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.29
Output  | 0.00015361 | 0.00015361 | 0.00015361 |   0.0 |  0.00
Modify  | 0.39538    | 0.39538    | 0.39538    |   0.0 |  0.86
Other   |            | 0.0723     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138536.0 ave      138536 max      138536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138536
Ave neighs/atom = 69.268000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.537864398478, Press = 1000.28153471864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7860.9442   -7860.9442   -7941.8613   -7941.8613    313.15764    313.15764    23427.878    23427.878    -1520.242    -1520.242 
    6000   -7858.4705   -7858.4705   -7939.2397   -7939.2397    312.58532    312.58532     23387.91     23387.91    824.47105    824.47105 
Loop time of 46.7317 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.089     | 46.089     | 46.089     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13879    | 0.13879    | 0.13879    |   0.0 |  0.30
Output  | 0.00015071 | 0.00015071 | 0.00015071 |   0.0 |  0.00
Modify  | 0.42872    | 0.42872    | 0.42872    |   0.0 |  0.92
Other   |            | 0.07542    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138362.0 ave      138362 max      138362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138362
Ave neighs/atom = 69.181000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.774024572893, Press = 51.6679866914884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7858.4705   -7858.4705   -7939.2397   -7939.2397    312.58532    312.58532     23387.91     23387.91    824.47105    824.47105 
    7000   -7859.7952   -7859.7952    -7941.292    -7941.292    315.40127    315.40127     23408.32     23408.32    -27.85733    -27.85733 
Loop time of 46.8087 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.002 hours/ns, 21.364 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.179     | 46.179     | 46.179     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13629    | 0.13629    | 0.13629    |   0.0 |  0.29
Output  | 0.00015256 | 0.00015256 | 0.00015256 |   0.0 |  0.00
Modify  | 0.42043    | 0.42043    | 0.42043    |   0.0 |  0.90
Other   |            | 0.07327    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139007.0 ave      139007 max      139007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139007
Ave neighs/atom = 69.503500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012050620494, Press = 11.1702176865274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7859.7952   -7859.7952    -7941.292    -7941.292    315.40127    315.40127     23408.32     23408.32    -27.85733    -27.85733 
    8000   -7865.8523   -7865.8523   -7942.8185   -7942.8185    297.86693    297.86693     23412.66     23412.66   -1197.3915   -1197.3915 
Loop time of 48.0085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.800 ns/day, 13.336 hours/ns, 20.830 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.383     | 47.383     | 47.383     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13641    | 0.13641    | 0.13641    |   0.0 |  0.28
Output  | 0.00018493 | 0.00018493 | 0.00018493 |   0.0 |  0.00
Modify  | 0.41794    | 0.41794    | 0.41794    |   0.0 |  0.87
Other   |            | 0.07119    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138595.0 ave      138595 max      138595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138595
Ave neighs/atom = 69.297500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.258544171488, Press = 25.5076607312643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7865.8523   -7865.8523   -7942.8185   -7942.8185    297.86693    297.86693     23412.66     23412.66   -1197.3915   -1197.3915 
    9000   -7858.5101   -7858.5101   -7941.5883   -7941.5883    321.52111    321.52111     23417.56     23417.56   -725.76145   -725.76145 
Loop time of 49.0906 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.760 ns/day, 13.636 hours/ns, 20.370 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.448     | 48.448     | 48.448     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13942    | 0.13942    | 0.13942    |   0.0 |  0.28
Output  | 0.0001546  | 0.0001546  | 0.0001546  |   0.0 |  0.00
Modify  | 0.43026    | 0.43026    | 0.43026    |   0.0 |  0.88
Other   |            | 0.07241    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138652.0 ave      138652 max      138652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138652
Ave neighs/atom = 69.326000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.169248033782, Press = 21.1873931150779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7858.5101   -7858.5101   -7941.5883   -7941.5883    321.52111    321.52111     23417.56     23417.56   -725.76145   -725.76145 
   10000   -7863.5801   -7863.5801   -7943.9989   -7943.9989    311.22909    311.22909    23366.926    23366.926     2163.744     2163.744 
Loop time of 46.4904 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.914 hours/ns, 21.510 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.865     | 45.865     | 45.865     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13635    | 0.13635    | 0.13635    |   0.0 |  0.29
Output  | 0.00015183 | 0.00015183 | 0.00015183 |   0.0 |  0.00
Modify  | 0.41613    | 0.41613    | 0.41613    |   0.0 |  0.90
Other   |            | 0.0724     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138437.0 ave      138437 max      138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.218500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.111862295071, Press = 21.235786589529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7863.5801   -7863.5801   -7943.9989   -7943.9989    311.22909    311.22909    23366.926    23366.926     2163.744     2163.744 
   11000   -7859.0864   -7859.0864   -7940.7804   -7940.7804    316.16407    316.16407    23392.737    23392.737    932.55315    932.55315 
Loop time of 46.6146 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.949 hours/ns, 21.452 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.98      | 45.98      | 45.98      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13807    | 0.13807    | 0.13807    |   0.0 |  0.30
Output  | 0.0002323  | 0.0002323  | 0.0002323  |   0.0 |  0.00
Modify  | 0.42193    | 0.42193    | 0.42193    |   0.0 |  0.91
Other   |            | 0.07427    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138806.0 ave      138806 max      138806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138806
Ave neighs/atom = 69.403000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.054395780917, Press = -2.86760563862055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7859.0864   -7859.0864   -7940.7804   -7940.7804    316.16407    316.16407    23392.737    23392.737    932.55315    932.55315 
   12000   -7863.7596   -7863.7596   -7941.0364   -7941.0364    299.06906    299.06906     23435.42     23435.42   -2273.0151   -2273.0151 
Loop time of 43.4571 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.988 ns/day, 12.071 hours/ns, 23.011 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.883     | 42.883     | 42.883     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12738    | 0.12738    | 0.12738    |   0.0 |  0.29
Output  | 0.00015421 | 0.00015421 | 0.00015421 |   0.0 |  0.00
Modify  | 0.37754    | 0.37754    | 0.37754    |   0.0 |  0.87
Other   |            | 0.06923    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138783.0 ave      138783 max      138783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138783
Ave neighs/atom = 69.391500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.83415335923, Press = 6.88653219997939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7863.7596   -7863.7596   -7941.0364   -7941.0364    299.06906    299.06906     23435.42     23435.42   -2273.0151   -2273.0151 
   13000   -7859.1781   -7859.1781   -7940.1929   -7940.1929    313.53547    313.53547    23415.134    23415.134   -696.24919   -696.24919 
Loop time of 41.7948 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.610 hours/ns, 23.926 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.251     | 41.251     | 41.251     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12208    | 0.12208    | 0.12208    |   0.0 |  0.29
Output  | 0.00015419 | 0.00015419 | 0.00015419 |   0.0 |  0.00
Modify  | 0.35457    | 0.35457    | 0.35457    |   0.0 |  0.85
Other   |            | 0.06741    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138426.0 ave      138426 max      138426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138426
Ave neighs/atom = 69.213000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.769079807759, Press = 15.1244346376924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7859.1781   -7859.1781   -7940.1929   -7940.1929    313.53547    313.53547    23415.134    23415.134   -696.24919   -696.24919 
   14000   -7861.1388   -7861.1388   -7942.6085   -7942.6085     315.2962     315.2962     23394.76     23394.76    202.01758    202.01758 
Loop time of 41.7795 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.068 ns/day, 11.605 hours/ns, 23.935 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.236     | 41.236     | 41.236     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.29
Output  | 0.00015429 | 0.00015429 | 0.00015429 |   0.0 |  0.00
Modify  | 0.35486    | 0.35486    | 0.35486    |   0.0 |  0.85
Other   |            | 0.06727    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138696.0 ave      138696 max      138696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138696
Ave neighs/atom = 69.348000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.767027268865, Press = 7.56878363527659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7861.1388   -7861.1388   -7942.6085   -7942.6085     315.2962     315.2962     23394.76     23394.76    202.01758    202.01758 
   15000   -7858.2454   -7858.2454   -7941.0355   -7941.0355    320.40618    320.40618    23401.663    23401.663   -75.685681   -75.685681 
Loop time of 41.8398 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.622 hours/ns, 23.901 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.295     | 41.295     | 41.295     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.29
Output  | 0.00020414 | 0.00020414 | 0.00020414 |   0.0 |  0.00
Modify  | 0.35478    | 0.35478    | 0.35478    |   0.0 |  0.85
Other   |            | 0.06751    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138695.0 ave      138695 max      138695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138695
Ave neighs/atom = 69.347500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.948289868655, Press = 3.50541669840728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7858.2454   -7858.2454   -7941.0355   -7941.0355    320.40618    320.40618    23401.663    23401.663   -75.685681   -75.685681 
   16000   -7861.4198   -7861.4198   -7941.8825   -7941.8825    311.39908    311.39908    23411.674    23411.674   -676.21157   -676.21157 
Loop time of 41.787 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.068 ns/day, 11.608 hours/ns, 23.931 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.242     | 41.242     | 41.242     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.29
Output  | 0.00020189 | 0.00020189 | 0.00020189 |   0.0 |  0.00
Modify  | 0.35515    | 0.35515    | 0.35515    |   0.0 |  0.85
Other   |            | 0.06753    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138620.0 ave      138620 max      138620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138620
Ave neighs/atom = 69.310000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.10888458575, Press = 3.68487787389987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7861.4198   -7861.4198   -7941.8825   -7941.8825    311.39908    311.39908    23411.674    23411.674   -676.21157   -676.21157 
   17000   -7859.2236   -7859.2236   -7940.1931   -7940.1931    313.36052    313.36052    23386.086    23386.086     1235.592     1235.592 
Loop time of 41.8211 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.277     | 41.277     | 41.277     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.29
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.35584    | 0.35584    | 0.35584    |   0.0 |  0.85
Other   |            | 0.06752    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138537.0 ave      138537 max      138537 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138537
Ave neighs/atom = 69.268500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.161271620203, Press = 10.5182681113652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7859.2236   -7859.2236   -7940.1931   -7940.1931    313.36052    313.36052    23386.086    23386.086     1235.592     1235.592 
   18000   -7861.2731   -7861.2731   -7943.2908   -7943.2908    317.41697    317.41697    23354.296    23354.296    3357.1926    3357.1926 
Loop time of 41.7953 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.610 hours/ns, 23.926 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.252     | 41.252     | 41.252     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12146    | 0.12146    | 0.12146    |   0.0 |  0.29
Output  | 0.0001582  | 0.0001582  | 0.0001582  |   0.0 |  0.00
Modify  | 0.35458    | 0.35458    | 0.35458    |   0.0 |  0.85
Other   |            | 0.06667    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138829.0 ave      138829 max      138829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138829
Ave neighs/atom = 69.414500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.383368492497, Press = 1.42076865498878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7861.2731   -7861.2731   -7943.2908   -7943.2908    317.41697    317.41697    23354.296    23354.296    3357.1926    3357.1926 
   19000   -7859.9087   -7859.9087    -7941.772    -7941.772    316.81936    316.81936     23419.38     23419.38   -1314.7024   -1314.7024 
Loop time of 41.8432 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.623 hours/ns, 23.899 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.299     | 41.299     | 41.299     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12215    | 0.12215    | 0.12215    |   0.0 |  0.29
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.35459    | 0.35459    | 0.35459    |   0.0 |  0.85
Other   |            | 0.06731    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138821.0 ave      138821 max      138821 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138821
Ave neighs/atom = 69.410500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.412383728834, Press = -0.187324877414135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7859.9087   -7859.9087    -7941.772    -7941.772    316.81936    316.81936     23419.38     23419.38   -1314.7024   -1314.7024 
   20000   -7859.6304   -7859.6304   -7939.8729   -7939.8729    310.54675    310.54675    23419.671    23419.671   -973.46118   -973.46118 
Loop time of 41.7293 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.070 ns/day, 11.591 hours/ns, 23.964 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.187     | 41.187     | 41.187     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12038    | 0.12038    | 0.12038    |   0.0 |  0.29
Output  | 0.00020084 | 0.00020084 | 0.00020084 |   0.0 |  0.00
Modify  | 0.35471    | 0.35471    | 0.35471    |   0.0 |  0.85
Other   |            | 0.06705    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138631.0 ave      138631 max      138631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138631
Ave neighs/atom = 69.315500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.483199638987, Press = 5.59577412181194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7859.6304   -7859.6304   -7939.8729   -7939.8729    310.54675    310.54675    23419.671    23419.671   -973.46118   -973.46118 
   21000   -7862.9976   -7862.9976   -7943.6834   -7943.6834    312.26221    312.26221    23374.609    23374.609    1713.3081    1713.3081 
Loop time of 41.8211 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.277     | 41.277     | 41.277     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12146    | 0.12146    | 0.12146    |   0.0 |  0.29
Output  | 0.000155   | 0.000155   | 0.000155   |   0.0 |  0.00
Modify  | 0.35503    | 0.35503    | 0.35503    |   0.0 |  0.85
Other   |            | 0.06748    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138514.0 ave      138514 max      138514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138514
Ave neighs/atom = 69.257000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.346006168668, Press = 4.1104272731121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7862.9976   -7862.9976   -7943.6834   -7943.6834    312.26221    312.26221    23374.609    23374.609    1713.3081    1713.3081 
   22000   -7860.9984   -7860.9984   -7940.5985   -7940.5985    308.06075    308.06075    23404.708    23404.708   -150.24318   -150.24318 
Loop time of 41.8005 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.611 hours/ns, 23.923 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.256     | 41.256     | 41.256     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12211    | 0.12211    | 0.12211    |   0.0 |  0.29
Output  | 0.00015533 | 0.00015533 | 0.00015533 |   0.0 |  0.00
Modify  | 0.35427    | 0.35427    | 0.35427    |   0.0 |  0.85
Other   |            | 0.06761    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138817.0 ave      138817 max      138817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138817
Ave neighs/atom = 69.408500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.412851403242, Press = -0.0975265033810472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7860.9984   -7860.9984   -7940.5985   -7940.5985    308.06075    308.06075    23404.708    23404.708   -150.24318   -150.24318 
   23000   -7861.8053   -7861.8053   -7942.5028   -7942.5028    312.30772    312.30772    23431.695    23431.695   -2217.4418   -2217.4418 
Loop time of 41.878 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.063 ns/day, 11.633 hours/ns, 23.879 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.334     | 41.334     | 41.334     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12146    | 0.12146    | 0.12146    |   0.0 |  0.29
Output  | 0.00020594 | 0.00020594 | 0.00020594 |   0.0 |  0.00
Modify  | 0.35533    | 0.35533    | 0.35533    |   0.0 |  0.85
Other   |            | 0.06741    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138698.0 ave      138698 max      138698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138698
Ave neighs/atom = 69.349000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.530912209248, Press = 1.95028949822498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7861.8053   -7861.8053   -7942.5028   -7942.5028    312.30772    312.30772    23431.695    23431.695   -2217.4418   -2217.4418 
   24000   -7855.3397   -7855.3397   -7937.6953   -7937.6953    318.72475    318.72475    23410.874    23410.874   -151.79887   -151.79887 
Loop time of 41.842 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.623 hours/ns, 23.899 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.298     | 41.298     | 41.298     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.29
Output  | 0.00015321 | 0.00015321 | 0.00015321 |   0.0 |  0.00
Modify  | 0.35475    | 0.35475    | 0.35475    |   0.0 |  0.85
Other   |            | 0.06703    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138415.0 ave      138415 max      138415 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138415
Ave neighs/atom = 69.207500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.622890143479, Press = 5.4810411080349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7855.3397   -7855.3397   -7937.6953   -7937.6953    318.72475    318.72475    23410.874    23410.874   -151.79887   -151.79887 
   25000   -7860.7361   -7860.7361   -7940.8156   -7940.8156    309.91561    309.91561    23376.745    23376.745    1828.5615    1828.5615 
Loop time of 41.8277 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.619 hours/ns, 23.908 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.284     | 41.284     | 41.284     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.29
Output  | 0.0002091  | 0.0002091  | 0.0002091  |   0.0 |  0.00
Modify  | 0.35534    | 0.35534    | 0.35534    |   0.0 |  0.85
Other   |            | 0.0671     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138809.0 ave      138809 max      138809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138809
Ave neighs/atom = 69.404500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.700298455068, Press = 2.68147119248191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7860.7361   -7860.7361   -7940.8156   -7940.8156    309.91561    309.91561    23376.745    23376.745    1828.5615    1828.5615 
   26000   -7859.4575   -7859.4575   -7939.7005   -7939.7005    310.54891    310.54891    23441.427    23441.427   -2412.2953   -2412.2953 
Loop time of 41.7628 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.069 ns/day, 11.601 hours/ns, 23.945 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.219     | 41.219     | 41.219     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.29
Output  | 0.00015492 | 0.00015492 | 0.00015492 |   0.0 |  0.00
Modify  | 0.35527    | 0.35527    | 0.35527    |   0.0 |  0.85
Other   |            | 0.06733    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138902.0 ave      138902 max      138902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138902
Ave neighs/atom = 69.451000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.806627311914, Press = -3.98666239766525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7859.4575   -7859.4575   -7939.7005   -7939.7005    310.54891    310.54891    23441.427    23441.427   -2412.2953   -2412.2953 
   27000   -7860.3074   -7860.3074   -7939.3357   -7939.3357    305.84765    305.84765    23444.635    23444.635   -2473.0625   -2473.0625 
Loop time of 41.7266 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.071 ns/day, 11.591 hours/ns, 23.966 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.182     | 41.182     | 41.182     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.29
Output  | 0.00015506 | 0.00015506 | 0.00015506 |   0.0 |  0.00
Modify  | 0.35526    | 0.35526    | 0.35526    |   0.0 |  0.85
Other   |            | 0.06723    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138524.0 ave      138524 max      138524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138524
Ave neighs/atom = 69.262000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.918155616268, Press = 5.7296195865158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7860.3074   -7860.3074   -7939.3357   -7939.3357    305.84765    305.84765    23444.635    23444.635   -2473.0625   -2473.0625 
   28000   -7860.0255   -7860.0255   -7941.5304   -7941.5304    315.43208    315.43208    23409.838    23409.838   -467.43267   -467.43267 
Loop time of 41.7998 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.611 hours/ns, 23.924 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.256     | 41.256     | 41.256     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.29
Output  | 0.00015489 | 0.00015489 | 0.00015489 |   0.0 |  0.00
Modify  | 0.35445    | 0.35445    | 0.35445    |   0.0 |  0.85
Other   |            | 0.06759    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138455.0 ave      138455 max      138455 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138455
Ave neighs/atom = 69.227500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.937087399871, Press = 5.44439664357706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7860.0255   -7860.0255   -7941.5304   -7941.5304    315.43208    315.43208    23409.838    23409.838   -467.43267   -467.43267 
   29000   -7860.2846   -7860.2846   -7939.5746   -7939.5746    306.86022    306.86022    23394.804    23394.804    881.60861    881.60861 
Loop time of 41.7684 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.069 ns/day, 11.602 hours/ns, 23.942 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.225     | 41.225     | 41.225     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.29
Output  | 0.00015536 | 0.00015536 | 0.00015536 |   0.0 |  0.00
Modify  | 0.35449    | 0.35449    | 0.35449    |   0.0 |  0.85
Other   |            | 0.06719    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138574.0 ave      138574 max      138574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138574
Ave neighs/atom = 69.287000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.941730909659, Press = 3.83107345147969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7860.2846   -7860.2846   -7939.5746   -7939.5746    306.86022    306.86022    23394.804    23394.804    881.60861    881.60861 
   30000    -7863.143    -7863.143   -7941.7729   -7941.7729    304.30581    304.30581    23386.356    23386.356    904.15001    904.15001 
Loop time of 44.7729 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.930 ns/day, 12.437 hours/ns, 22.335 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.195     | 44.195     | 44.195     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.29
Output  | 0.00015598 | 0.00015598 | 0.00015598 |   0.0 |  0.00
Modify  | 0.38165    | 0.38165    | 0.38165    |   0.0 |  0.85
Other   |            | 0.06825    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138686.0 ave      138686 max      138686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138686
Ave neighs/atom = 69.343000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.771736245363, Press = 2.04723637134955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7863.143    -7863.143   -7941.7729   -7941.7729    304.30581    304.30581    23386.356    23386.356    904.15001    904.15001 
   31000    -7859.802    -7859.802    -7941.044    -7941.044    314.41469    314.41469    23442.707    23442.707   -2674.3413   -2674.3413 
Loop time of 43.0065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.009 ns/day, 11.946 hours/ns, 23.252 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.453     | 42.453     | 42.453     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12322    | 0.12322    | 0.12322    |   0.0 |  0.29
Output  | 0.00019862 | 0.00019862 | 0.00019862 |   0.0 |  0.00
Modify  | 0.36266    | 0.36266    | 0.36266    |   0.0 |  0.84
Other   |            | 0.06711    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138747.0 ave      138747 max      138747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138747
Ave neighs/atom = 69.373500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.772667690311, Press = 0.345942356039284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -7859.802    -7859.802    -7941.044    -7941.044    314.41469    314.41469    23442.707    23442.707   -2674.3413   -2674.3413 
   32000    -7855.811    -7855.811   -7937.1629   -7937.1629    314.84034    314.84034    23426.445    23426.445    -1009.942    -1009.942 
Loop time of 41.5648 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.546 hours/ns, 24.059 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    | 41.026     | 41.026     | 41.026     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.29
Output  | 0.00019502 | 0.00019502 | 0.00019502 |   0.0 |  0.00
Modify  | 0.35203    | 0.35203    | 0.35203    |   0.0 |  0.85
Other   |            | 0.0664     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138406.0 ave      138406 max      138406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138406
Ave neighs/atom = 69.203000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.786760126098, Press = 6.29696095499043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -7855.811    -7855.811   -7937.1629   -7937.1629    314.84034    314.84034    23426.445    23426.445    -1009.942    -1009.942 
   33000   -7860.8004   -7860.8004   -7941.3635   -7941.3635    311.78737    311.78737    23362.822    23362.822     3030.166     3030.166 
Loop time of 41.669 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.575 hours/ns, 23.999 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.13      | 41.13      | 41.13      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12035    | 0.12035    | 0.12035    |   0.0 |  0.29
Output  | 0.00015263 | 0.00015263 | 0.00015263 |   0.0 |  0.00
Modify  | 0.35204    | 0.35204    | 0.35204    |   0.0 |  0.84
Other   |            | 0.06634    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138700.0 ave      138700 max      138700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138700
Ave neighs/atom = 69.350000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.856843582009, Press = 3.56635470412963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7860.8004   -7860.8004   -7941.3635   -7941.3635    311.78737    311.78737    23362.822    23362.822     3030.166     3030.166 
   34000   -7857.9088   -7857.9088   -7940.3796   -7940.3796    319.17047    319.17047    23393.443    23393.443    888.18871    888.18871 
Loop time of 41.8371 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.621 hours/ns, 23.902 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.295     | 41.295     | 41.295     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.29
Output  | 0.00015378 | 0.00015378 | 0.00015378 |   0.0 |  0.00
Modify  | 0.35427    | 0.35427    | 0.35427    |   0.0 |  0.85
Other   |            | 0.06651    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138866.0 ave      138866 max      138866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138866
Ave neighs/atom = 69.433000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.874209854971, Press = 1.34060926826401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7857.9088   -7857.9088   -7940.3796   -7940.3796    319.17047    319.17047    23393.443    23393.443    888.18871    888.18871 
   35000   -7861.5427   -7861.5427   -7942.4798   -7942.4798    313.23516    313.23516    23418.707    23418.707   -900.07316   -900.07316 
Loop time of 42.3922 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.776 hours/ns, 23.589 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.846     | 41.846     | 41.846     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.29
Output  | 0.00015491 | 0.00015491 | 0.00015491 |   0.0 |  0.00
Modify  | 0.35797    | 0.35797    | 0.35797    |   0.0 |  0.84
Other   |            | 0.06646    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138707.0 ave      138707 max      138707 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138707
Ave neighs/atom = 69.353500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.782980065193, Press = 1.97427445634412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7861.5427   -7861.5427   -7942.4798   -7942.4798    313.23516    313.23516    23418.707    23418.707   -900.07316   -900.07316 
   36000   -7859.3882   -7859.3882   -7941.1369   -7941.1369    316.37601    316.37601     23408.98     23408.98   -106.72355   -106.72355 
Loop time of 42.3961 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.777 hours/ns, 23.587 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.851     | 41.851     | 41.851     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12249    | 0.12249    | 0.12249    |   0.0 |  0.29
Output  | 0.00020318 | 0.00020318 | 0.00020318 |   0.0 |  0.00
Modify  | 0.35634    | 0.35634    | 0.35634    |   0.0 |  0.84
Other   |            | 0.06643    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138545.0 ave      138545 max      138545 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138545
Ave neighs/atom = 69.272500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.791430547508, Press = 2.49358448704062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7859.3882   -7859.3882   -7941.1369   -7941.1369    316.37601    316.37601     23408.98     23408.98   -106.72355   -106.72355 
   37000   -7863.2897   -7863.2897   -7941.8009   -7941.8009    303.84653    303.84653    23374.962    23374.962    1876.7037    1876.7037 
Loop time of 42.2312 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.687     | 41.687     | 41.687     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.29
Output  | 0.00016818 | 0.00016818 | 0.00016818 |   0.0 |  0.00
Modify  | 0.35719    | 0.35719    | 0.35719    |   0.0 |  0.85
Other   |            | 0.06615    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138604.0 ave      138604 max      138604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138604
Ave neighs/atom = 69.302000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.719032953355, Press = 1.73617012703424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7863.2897   -7863.2897   -7941.8009   -7941.8009    303.84653    303.84653    23374.962    23374.962    1876.7037    1876.7037 
   38000   -7857.4795   -7857.4795    -7939.474    -7939.474    317.32699    317.32699    23415.633    23415.633   -530.42131   -530.42131 
Loop time of 41.6523 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.570 hours/ns, 24.008 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.112     | 41.112     | 41.112     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12063    | 0.12063    | 0.12063    |   0.0 |  0.29
Output  | 0.0001543  | 0.0001543  | 0.0001543  |   0.0 |  0.00
Modify  | 0.35266    | 0.35266    | 0.35266    |   0.0 |  0.85
Other   |            | 0.06704    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138723.0 ave      138723 max      138723 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138723
Ave neighs/atom = 69.361500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.699633929511, Press = -0.382001551492763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7857.4795   -7857.4795    -7939.474    -7939.474    317.32699    317.32699    23415.633    23415.633   -530.42131   -530.42131 
   39000   -7859.9649   -7859.9649   -7939.8815   -7939.8815    309.28569    309.28569    23445.332    23445.332   -2671.5664   -2671.5664 
Loop time of 41.7333 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.070 ns/day, 11.593 hours/ns, 23.962 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.191     | 41.191     | 41.191     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12134    | 0.12134    | 0.12134    |   0.0 |  0.29
Output  | 0.00015327 | 0.00015327 | 0.00015327 |   0.0 |  0.00
Modify  | 0.35406    | 0.35406    | 0.35406    |   0.0 |  0.85
Other   |            | 0.06647    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138595.0 ave      138595 max      138595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138595
Ave neighs/atom = 69.297500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.659741596958, Press = 2.62445996665331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7859.9649   -7859.9649   -7939.8815   -7939.8815    309.28569    309.28569    23445.332    23445.332   -2671.5664   -2671.5664 
   40000   -7858.5833   -7858.5833   -7938.8421   -7938.8421    310.60971    310.60971    23394.142    23394.142    722.23676    722.23676 
Loop time of 41.7928 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.609 hours/ns, 23.928 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.251     | 41.251     | 41.251     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.29
Output  | 0.00015512 | 0.00015512 | 0.00015512 |   0.0 |  0.00
Modify  | 0.354      | 0.354      | 0.354      |   0.0 |  0.85
Other   |            | 0.06661    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138519.0 ave      138519 max      138519 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138519
Ave neighs/atom = 69.259500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.63919401785, Press = 2.79503460566237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7858.5833   -7858.5833   -7938.8421   -7938.8421    310.60971    310.60971    23394.142    23394.142    722.23676    722.23676 
   41000   -7857.9625   -7857.9625   -7940.6447   -7940.6447    319.98889    319.98889    23400.133    23400.133    274.85423    274.85423 
Loop time of 41.7668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.069 ns/day, 11.602 hours/ns, 23.942 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.224     | 41.224     | 41.224     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.29
Output  | 0.00015398 | 0.00015398 | 0.00015398 |   0.0 |  0.00
Modify  | 0.3553     | 0.3553     | 0.3553     |   0.0 |  0.85
Other   |            | 0.06666    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138761.0 ave      138761 max      138761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138761
Ave neighs/atom = 69.380500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.637030219884, Press = 1.01767837456525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -7857.9625   -7857.9625   -7940.6447   -7940.6447    319.98889    319.98889    23400.133    23400.133    274.85423    274.85423 
   42000   -7862.5099   -7862.5099   -7940.1189   -7940.1189    300.35475    300.35475    23416.164    23416.164   -853.49707   -853.49707 
Loop time of 43.9222 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.967 ns/day, 12.201 hours/ns, 22.768 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.378     | 43.378     | 43.378     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12334    | 0.12334    | 0.12334    |   0.0 |  0.28
Output  | 0.00015794 | 0.00015794 | 0.00015794 |   0.0 |  0.00
Modify  | 0.3561     | 0.3561     | 0.3561     |   0.0 |  0.81
Other   |            | 0.06447    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138765.0 ave      138765 max      138765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138765
Ave neighs/atom = 69.382500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.638060269866, Press = 1.37968628982372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -7862.5099   -7862.5099   -7940.1189   -7940.1189    300.35475    300.35475    23416.164    23416.164   -853.49707   -853.49707 
   43000   -7857.6761   -7857.6761   -7941.0266   -7941.0266    322.57502    322.57502    23426.762    23426.762   -1496.4286   -1496.4286 
Loop time of 46.5483 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.930 hours/ns, 21.483 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.002     | 46.002     | 46.002     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12515    | 0.12515    | 0.12515    |   0.0 |  0.27
Output  | 0.00015429 | 0.00015429 | 0.00015429 |   0.0 |  0.00
Modify  | 0.35883    | 0.35883    | 0.35883    |   0.0 |  0.77
Other   |            | 0.06182    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138595.0 ave      138595 max      138595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138595
Ave neighs/atom = 69.297500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.655607226123, Press = 2.42411251484707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -7857.6761   -7857.6761   -7941.0266   -7941.0266    322.57502    322.57502    23426.762    23426.762   -1496.4286   -1496.4286 
   44000   -7860.6722   -7860.6722   -7941.3352   -7941.3352    312.17416    312.17416    23356.182    23356.182    3220.6697    3220.6697 
Loop time of 48.3679 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.786 ns/day, 13.436 hours/ns, 20.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.783     | 47.783     | 47.783     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13178    | 0.13178    | 0.13178    |   0.0 |  0.27
Output  | 0.00015489 | 0.00015489 | 0.00015489 |   0.0 |  0.00
Modify  | 0.38836    | 0.38836    | 0.38836    |   0.0 |  0.80
Other   |            | 0.06417    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138611.0 ave      138611 max      138611 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138611
Ave neighs/atom = 69.305500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.727065961386, Press = 2.88716310058472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -7860.6722   -7860.6722   -7941.3352   -7941.3352    312.17416    312.17416    23356.182    23356.182    3220.6697    3220.6697 
   45000   -7859.1355   -7859.1355   -7939.4345   -7939.4345    310.76572    310.76572    23379.744    23379.744    2306.5043    2306.5043 
Loop time of 52.4943 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.646 ns/day, 14.582 hours/ns, 19.050 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.833     | 51.833     | 51.833     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14449    | 0.14449    | 0.14449    |   0.0 |  0.28
Output  | 0.00019261 | 0.00019261 | 0.00019261 |   0.0 |  0.00
Modify  | 0.44824    | 0.44824    | 0.44824    |   0.0 |  0.85
Other   |            | 0.06842    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138879.0 ave      138879 max      138879 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138879
Ave neighs/atom = 69.439500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.746544647959, Press = -0.92232164005203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -7859.1355   -7859.1355   -7939.4345   -7939.4345    310.76572    310.76572    23379.744    23379.744    2306.5043    2306.5043 
   46000   -7859.8883   -7859.8883   -7941.3103   -7941.3103    315.11182    315.11182    23445.993    23445.993    -2643.611    -2643.611 
Loop time of 48.4526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.783 ns/day, 13.459 hours/ns, 20.639 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.836     | 47.836     | 47.836     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13576    | 0.13576    | 0.13576    |   0.0 |  0.28
Output  | 0.00019713 | 0.00019713 | 0.00019713 |   0.0 |  0.00
Modify  | 0.41249    | 0.41249    | 0.41249    |   0.0 |  0.85
Other   |            | 0.06792    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138812.0 ave      138812 max      138812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138812
Ave neighs/atom = 69.406000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.746303921812, Press = 1.60962781472725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -7859.8883   -7859.8883   -7941.3103   -7941.3103    315.11182    315.11182    23445.993    23445.993    -2643.611    -2643.611 
   47000   -7856.9666   -7856.9666   -7938.8592   -7938.8592    316.93285    316.93285    23414.392    23414.392    -448.8977    -448.8977 
Loop time of 45.4003 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.903 ns/day, 12.611 hours/ns, 22.026 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    | 44.85      | 44.85      | 44.85      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12541    | 0.12541    | 0.12541    |   0.0 |  0.28
Output  | 0.00015987 | 0.00015987 | 0.00015987 |   0.0 |  0.00
Modify  | 0.35984    | 0.35984    | 0.35984    |   0.0 |  0.79
Other   |            | 0.06451    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138279.0 ave      138279 max      138279 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138279
Ave neighs/atom = 69.139500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.778024127993, Press = 2.96484391324452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -7856.9666   -7856.9666   -7938.8592   -7938.8592    316.93285    316.93285    23414.392    23414.392    -448.8977    -448.8977 
   48000    -7862.637    -7862.637   -7943.4965   -7943.4965    312.93432    312.93432    23372.812    23372.812    2103.6092    2103.6092 
Loop time of 46.7112 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.408 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.163     | 46.163     | 46.163     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12567    | 0.12567    | 0.12567    |   0.0 |  0.27
Output  | 0.00015771 | 0.00015771 | 0.00015771 |   0.0 |  0.00
Modify  | 0.35896    | 0.35896    | 0.35896    |   0.0 |  0.77
Other   |            | 0.06301    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138598.0 ave      138598 max      138598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138598
Ave neighs/atom = 69.299000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.789463329155, Press = 1.35042197463834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000    -7862.637    -7862.637   -7943.4965   -7943.4965    312.93432    312.93432    23372.812    23372.812    2103.6092    2103.6092 
   49000   -7857.7954   -7857.7954   -7939.0922   -7939.0922    314.62716    314.62716    23405.141    23405.141    554.71056    554.71056 
Loop time of 46.709 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.159     | 46.159     | 46.159     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12694    | 0.12694    | 0.12694    |   0.0 |  0.27
Output  | 0.00021558 | 0.00021558 | 0.00021558 |   0.0 |  0.00
Modify  | 0.35959    | 0.35959    | 0.35959    |   0.0 |  0.77
Other   |            | 0.06308    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138665.0 ave      138665 max      138665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138665
Ave neighs/atom = 69.332500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.745161578207, Press = -0.0230941372240748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -7857.7954   -7857.7954   -7939.0922   -7939.0922    314.62716    314.62716    23405.141    23405.141    554.71056    554.71056 
   50000   -7861.4963   -7861.4963   -7940.4889   -7940.4889     305.7094     305.7094    23432.381    23432.381   -1577.3518   -1577.3518 
Loop time of 46.6131 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.064     | 46.064     | 46.064     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12734    | 0.12734    | 0.12734    |   0.0 |  0.27
Output  | 0.00015489 | 0.00015489 | 0.00015489 |   0.0 |  0.00
Modify  | 0.3597     | 0.3597     | 0.3597     |   0.0 |  0.77
Other   |            | 0.06201    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138654.0 ave      138654 max      138654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138654
Ave neighs/atom = 69.327000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.731787020472, Press = 1.61249138489661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -7861.4963   -7861.4963   -7940.4889   -7940.4889     305.7094     305.7094    23432.381    23432.381   -1577.3518   -1577.3518 
   51000   -7857.2152   -7857.2152   -7939.7374   -7939.7374    319.36965    319.36965    23405.719    23405.719    327.55743    327.55743 
Loop time of 46.8585 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.016 hours/ns, 21.341 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.311     | 46.311     | 46.311     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.27
Output  | 0.00015616 | 0.00015616 | 0.00015616 |   0.0 |  0.00
Modify  | 0.35885    | 0.35885    | 0.35885    |   0.0 |  0.77
Other   |            | 0.0623     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138498.0 ave      138498 max      138498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138498
Ave neighs/atom = 69.249000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.737296713404, Press = 2.05871731866997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -7857.2152   -7857.2152   -7939.7374   -7939.7374    319.36965    319.36965    23405.719    23405.719    327.55743    327.55743 
   52000    -7860.117    -7860.117    -7940.087    -7940.087    309.49213    309.49213    23406.676    23406.676    95.930628    95.930628 
Loop time of 46.6509 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.959 hours/ns, 21.436 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.101     | 46.101     | 46.101     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12754    | 0.12754    | 0.12754    |   0.0 |  0.27
Output  | 0.00015851 | 0.00015851 | 0.00015851 |   0.0 |  0.00
Modify  | 0.36106    | 0.36106    | 0.36106    |   0.0 |  0.77
Other   |            | 0.06164    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138687.0 ave      138687 max      138687 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138687
Ave neighs/atom = 69.343500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.740101907974, Press = 0.789037050278369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000    -7860.117    -7860.117    -7940.087    -7940.087    309.49213    309.49213    23406.676    23406.676    95.930628    95.930628 
   53000   -7857.8703   -7857.8703   -7939.5313   -7939.5313    316.03649    316.03649    23414.658    23414.658   -573.12996   -573.12996 
Loop time of 46.5329 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.983     | 45.983     | 45.983     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12671    | 0.12671    | 0.12671    |   0.0 |  0.27
Output  | 0.00015757 | 0.00015757 | 0.00015757 |   0.0 |  0.00
Modify  | 0.36141    | 0.36141    | 0.36141    |   0.0 |  0.78
Other   |            | 0.0618     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138726.0 ave      138726 max      138726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138726
Ave neighs/atom = 69.363000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.745765752344, Press = 0.873029833592065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -7857.8703   -7857.8703   -7939.5313   -7939.5313    316.03649    316.03649    23414.658    23414.658   -573.12996   -573.12996 
   54000   -7859.0015   -7859.0015   -7939.2678   -7939.2678    310.63901    310.63901    23420.962    23420.962   -870.55214   -870.55214 
Loop time of 46.6393 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.089     | 46.089     | 46.089     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.27
Output  | 0.00015608 | 0.00015608 | 0.00015608 |   0.0 |  0.00
Modify  | 0.36091    | 0.36091    | 0.36091    |   0.0 |  0.77
Other   |            | 0.06235    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138655.0 ave      138655 max      138655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138655
Ave neighs/atom = 69.327500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798370725152, Press = 1.50465914205408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -7859.0015   -7859.0015   -7939.2678   -7939.2678    310.63901    310.63901    23420.962    23420.962   -870.55214   -870.55214 
   55000   -7862.3794   -7862.3794   -7942.7964   -7942.7964    311.22216    311.22216    23383.962    23383.962    1076.3285    1076.3285 
Loop time of 50.7512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.702 ns/day, 14.098 hours/ns, 19.704 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    | 50.122     | 50.122     | 50.122     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13961    | 0.13961    | 0.13961    |   0.0 |  0.28
Output  | 0.00015612 | 0.00015612 | 0.00015612 |   0.0 |  0.00
Modify  | 0.42254    | 0.42254    | 0.42254    |   0.0 |  0.83
Other   |            | 0.06647    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138582.0 ave      138582 max      138582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138582
Ave neighs/atom = 69.291000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.830695763253, Press = 1.48116474089034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -7862.3794   -7862.3794   -7942.7964   -7942.7964    311.22216    311.22216    23383.962    23383.962    1076.3285    1076.3285 
   56000   -7858.5963   -7858.5963   -7938.0973   -7938.0973    307.67725    307.67725    23392.696    23392.696    1024.1798    1024.1798 
Loop time of 52.8352 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.635 ns/day, 14.676 hours/ns, 18.927 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.163     | 52.163     | 52.163     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14623    | 0.14623    | 0.14623    |   0.0 |  0.28
Output  | 0.00019025 | 0.00019025 | 0.00019025 |   0.0 |  0.00
Modify  | 0.45615    | 0.45615    | 0.45615    |   0.0 |  0.86
Other   |            | 0.06946    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138748.0 ave      138748 max      138748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138748
Ave neighs/atom = 69.374000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.824928543116, Press = 0.123628267688403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -7858.5963   -7858.5963   -7938.0973   -7938.0973    307.67725    307.67725    23392.696    23392.696    1024.1798    1024.1798 
   57000   -7866.2763   -7866.2763   -7945.4425   -7945.4425    306.38138    306.38138     23445.78     23445.78   -3150.2896   -3150.2896 
Loop time of 54.7907 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.577 ns/day, 15.220 hours/ns, 18.251 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.136     | 54.136     | 54.136     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14405    | 0.14405    | 0.14405    |   0.0 |  0.26
Output  | 0.00019259 | 0.00019259 | 0.00019259 |   0.0 |  0.00
Modify  | 0.44209    | 0.44209    | 0.44209    |   0.0 |  0.81
Other   |            | 0.06849    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138841.0 ave      138841 max      138841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138841
Ave neighs/atom = 69.420500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.763545933718, Press = 0.0549993540863293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -7866.2763   -7866.2763   -7945.4425   -7945.4425    306.38138    306.38138     23445.78     23445.78   -3150.2896   -3150.2896 
   58000   -7859.2733   -7859.2733   -7940.7616   -7940.7616    315.36821    315.36821    23414.764    23414.764   -525.38061   -525.38061 
Loop time of 51.911 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.664 ns/day, 14.420 hours/ns, 19.264 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.262     | 51.262     | 51.262     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14209    | 0.14209    | 0.14209    |   0.0 |  0.27
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.43894    | 0.43894    | 0.43894    |   0.0 |  0.85
Other   |            | 0.06798    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138236.0 ave      138236 max      138236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138236
Ave neighs/atom = 69.118000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.746990797849, Press = 2.30022794584399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -7859.2733   -7859.2733   -7940.7616   -7940.7616    315.36821    315.36821    23414.764    23414.764   -525.38061   -525.38061 
   59000   -7859.7746   -7859.7746   -7939.2226   -7939.2226    307.47186    307.47186    23381.784    23381.784     1847.065     1847.065 
Loop time of 46.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.159     | 46.159     | 46.159     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12695    | 0.12695    | 0.12695    |   0.0 |  0.27
Output  | 0.00015702 | 0.00015702 | 0.00015702 |   0.0 |  0.00
Modify  | 0.36019    | 0.36019    | 0.36019    |   0.0 |  0.77
Other   |            | 0.06179    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138592.0 ave      138592 max      138592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138592
Ave neighs/atom = 69.296000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.796831746354, Press = 1.48887970405047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -7859.7746   -7859.7746   -7939.2226   -7939.2226    307.47186    307.47186    23381.784    23381.784     1847.065     1847.065 
   60000   -7858.9062   -7858.9062   -7939.2617   -7939.2617    310.98398    310.98398    23400.438    23400.438    494.11801    494.11801 
Loop time of 46.6826 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.967 hours/ns, 21.421 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.135     | 46.135     | 46.135     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.27
Output  | 0.00015462 | 0.00015462 | 0.00015462 |   0.0 |  0.00
Modify  | 0.36009    | 0.36009    | 0.36009    |   0.0 |  0.77
Other   |            | 0.06157    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138857.0 ave      138857 max      138857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138857
Ave neighs/atom = 69.428500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.822274242992, Press = 0.291526256742448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -7858.9062   -7858.9062   -7939.2617   -7939.2617    310.98398    310.98398    23400.438    23400.438    494.11801    494.11801 
   61000    -7862.554    -7862.554   -7944.4803   -7944.4803    317.06328    317.06328    23431.965    23431.965   -2222.5366   -2222.5366 
Loop time of 46.56 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.012     | 46.012     | 46.012     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.27
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.36077    | 0.36077    | 0.36077    |   0.0 |  0.77
Other   |            | 0.06122    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138845.0 ave      138845 max      138845 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138845
Ave neighs/atom = 69.422500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.82663917933, Press = 0.652399796862656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000    -7862.554    -7862.554   -7944.4803   -7944.4803    317.06328    317.06328    23431.965    23431.965   -2222.5366   -2222.5366 
   62000   -7859.9619   -7859.9619   -7938.8698   -7938.8698    305.38191    305.38191    23397.273    23397.273    436.86719    436.86719 
Loop time of 46.6627 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.962 hours/ns, 21.430 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.116     | 46.116     | 46.116     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12605    | 0.12605    | 0.12605    |   0.0 |  0.27
Output  | 0.00015626 | 0.00015626 | 0.00015626 |   0.0 |  0.00
Modify  | 0.35943    | 0.35943    | 0.35943    |   0.0 |  0.77
Other   |            | 0.06137    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138393.0 ave      138393 max      138393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138393
Ave neighs/atom = 69.196500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.811846048374, Press = 1.82287403888704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -7859.9619   -7859.9619   -7938.8698   -7938.8698    305.38191    305.38191    23397.273    23397.273    436.86719    436.86719 
   63000   -7860.2034   -7860.2034   -7939.0967   -7939.0967    305.32533    305.32533    23338.926    23338.926    4443.7287    4443.7287 
Loop time of 46.5105 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.501 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.964     | 45.964     | 45.964     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.27
Output  | 0.00015529 | 0.00015529 | 0.00015529 |   0.0 |  0.00
Modify  | 0.35877    | 0.35877    | 0.35877    |   0.0 |  0.77
Other   |            | 0.0613     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138660.0 ave      138660 max      138660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138660
Ave neighs/atom = 69.330000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.766078438009, Press = 1.39642881191716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -7860.2034   -7860.2034   -7939.0967   -7939.0967    305.32533    305.32533    23338.926    23338.926    4443.7287    4443.7287 
   64000   -7861.7088   -7861.7088   -7942.8671   -7942.8671    314.09106    314.09106    23410.443    23410.443   -640.66122   -640.66122 
Loop time of 46.5619 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.934 hours/ns, 21.477 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.014     | 46.014     | 46.014     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12558    | 0.12558    | 0.12558    |   0.0 |  0.27
Output  | 0.00015599 | 0.00015599 | 0.00015599 |   0.0 |  0.00
Modify  | 0.36033    | 0.36033    | 0.36033    |   0.0 |  0.77
Other   |            | 0.06147    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139052.0 ave      139052 max      139052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139052
Ave neighs/atom = 69.526000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.753934285323, Press = -0.655878247029795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -7861.7088   -7861.7088   -7942.8671   -7942.8671    314.09106    314.09106    23410.443    23410.443   -640.66122   -640.66122 
   65000   -7858.0226   -7858.0226   -7941.0257   -7941.0257    321.23043    321.23043    23435.609    23435.609   -1904.0799   -1904.0799 
Loop time of 44.2338 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 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    | 43.689     | 43.689     | 43.689     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12383    | 0.12383    | 0.12383    |   0.0 |  0.28
Output  | 0.0001529  | 0.0001529  | 0.0001529  |   0.0 |  0.00
Modify  | 0.35692    | 0.35692    | 0.35692    |   0.0 |  0.81
Other   |            | 0.06377    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138595.0 ave      138595 max      138595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138595
Ave neighs/atom = 69.297500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.779900538318, Press = 1.45191749596422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -7858.0226   -7858.0226   -7941.0257   -7941.0257    321.23043    321.23043    23435.609    23435.609   -1904.0799   -1904.0799 
   66000   -7858.6303   -7858.6303   -7940.6837   -7940.6837    317.55533    317.55533    23398.676    23398.676    41.115332    41.115332 
Loop time of 46.4992 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.916 hours/ns, 21.506 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.951     | 45.951     | 45.951     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12548    | 0.12548    | 0.12548    |   0.0 |  0.27
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.36022    | 0.36022    | 0.36022    |   0.0 |  0.77
Other   |            | 0.06197    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138490.0 ave      138490 max      138490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138490
Ave neighs/atom = 69.245000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798854795268, Press = 2.00997430533803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -7858.6303   -7858.6303   -7940.6837   -7940.6837    317.55533    317.55533    23398.676    23398.676    41.115332    41.115332 
   67000   -7861.2205   -7861.2205   -7942.5679   -7942.5679    314.82257    314.82257    23373.285    23373.285    1989.5169    1989.5169 
Loop time of 46.8354 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.288     | 46.288     | 46.288     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12548    | 0.12548    | 0.12548    |   0.0 |  0.27
Output  | 0.00015656 | 0.00015656 | 0.00015656 |   0.0 |  0.00
Modify  | 0.35993    | 0.35993    | 0.35993    |   0.0 |  0.77
Other   |            | 0.06161    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138702.0 ave      138702 max      138702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138702
Ave neighs/atom = 69.351000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.814553053278, Press = 0.376170723881292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -7861.2205   -7861.2205   -7942.5679   -7942.5679    314.82257    314.82257    23373.285    23373.285    1989.5169    1989.5169 
   68000   -7858.9036   -7858.9036   -7939.9466   -7939.9466    313.64481    313.64481    23441.639    23441.639   -2372.3649   -2372.3649 
Loop time of 46.7731 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.993 hours/ns, 21.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.225     | 46.225     | 46.225     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12603    | 0.12603    | 0.12603    |   0.0 |  0.27
Output  | 0.00015553 | 0.00015553 | 0.00015553 |   0.0 |  0.00
Modify  | 0.36026    | 0.36026    | 0.36026    |   0.0 |  0.77
Other   |            | 0.06189    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138750.0 ave      138750 max      138750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138750
Ave neighs/atom = 69.375000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.804698664707, Press = -0.00573588929433601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -7858.9036   -7858.9036   -7939.9466   -7939.9466    313.64481    313.64481    23441.639    23441.639   -2372.3649   -2372.3649 
   69000    -7860.896    -7860.896   -7940.0302   -7940.0302    306.25779    306.25779    23448.615    23448.615   -3250.4756   -3250.4756 
Loop time of 46.8168 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.005 hours/ns, 21.360 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.27      | 46.27      | 46.27      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12486    | 0.12486    | 0.12486    |   0.0 |  0.27
Output  | 0.0001559  | 0.0001559  | 0.0001559  |   0.0 |  0.00
Modify  | 0.36004    | 0.36004    | 0.36004    |   0.0 |  0.77
Other   |            | 0.06139    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5420.00 ave        5420 max        5420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138461.0 ave      138461 max      138461 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138461
Ave neighs/atom = 69.230500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.785060872182, Press = 2.79435314320481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000    -7860.896    -7860.896   -7940.0302   -7940.0302    306.25779    306.25779    23448.615    23448.615   -3250.4756   -3250.4756 
   70000   -7856.7925   -7856.7925   -7940.9188   -7940.9188    325.57765    325.57765    23380.614    23380.614    1731.9916    1731.9916 
Loop time of 46.7677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.222     | 46.222     | 46.222     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12519    | 0.12519    | 0.12519    |   0.0 |  0.27
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.35877    | 0.35877    | 0.35877    |   0.0 |  0.77
Other   |            | 0.06209    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138540.0 ave      138540 max      138540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138540
Ave neighs/atom = 69.270000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.774334560814, Press = 1.50547978910023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -7856.7925   -7856.7925   -7940.9188   -7940.9188    325.57765    325.57765    23380.614    23380.614    1731.9916    1731.9916 
   71000   -7860.6064   -7860.6064   -7940.9577   -7940.9577    310.96805    310.96805    23373.463    23373.463    2119.0437    2119.0437 
Loop time of 46.8212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.006 hours/ns, 21.358 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.274     | 46.274     | 46.274     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.27
Output  | 0.00015497 | 0.00015497 | 0.00015497 |   0.0 |  0.00
Modify  | 0.35925    | 0.35925    | 0.35925    |   0.0 |  0.77
Other   |            | 0.06152    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138720.0 ave      138720 max      138720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138720
Ave neighs/atom = 69.360000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.796785502597, Press = 0.377268846556815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -7860.6064   -7860.6064   -7940.9577   -7940.9577    310.96805    310.96805    23373.463    23373.463    2119.0437    2119.0437 
   72000   -7859.9272   -7859.9272   -7939.7868   -7939.7868    309.06505    309.06505    23428.046    23428.046   -1463.4161   -1463.4161 
Loop time of 46.6413 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.093     | 46.093     | 46.093     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12632    | 0.12632    | 0.12632    |   0.0 |  0.27
Output  | 0.00019903 | 0.00019903 | 0.00019903 |   0.0 |  0.00
Modify  | 0.36017    | 0.36017    | 0.36017    |   0.0 |  0.77
Other   |            | 0.06124    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138884.0 ave      138884 max      138884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138884
Ave neighs/atom = 69.442000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.844777436119, Press = 0.534927673735525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000   -7859.9272   -7859.9272   -7939.7868   -7939.7868    309.06505    309.06505    23428.046    23428.046   -1463.4161   -1463.4161 
   73000   -7857.5001   -7857.5001   -7939.0798   -7939.0798    315.72176    315.72176    23429.381    23429.381   -1745.3954   -1745.3954 
Loop time of 42.4173 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.783 hours/ns, 23.575 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.87      | 41.87      | 41.87      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12232    | 0.12232    | 0.12232    |   0.0 |  0.29
Output  | 0.000195   | 0.000195   | 0.000195   |   0.0 |  0.00
Modify  | 0.35862    | 0.35862    | 0.35862    |   0.0 |  0.85
Other   |            | 0.06601    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138460.0 ave      138460 max      138460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138460
Ave neighs/atom = 69.230000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.863061130842, Press = 1.48717386730898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000   -7857.5001   -7857.5001   -7939.0798   -7939.0798    315.72176    315.72176    23429.381    23429.381   -1745.3954   -1745.3954 
   74000    -7867.191    -7867.191   -7945.0896   -7945.0896    301.47578    301.47578    23383.791    23383.791    739.77004    739.77004 
Loop time of 41.8962 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.638 hours/ns, 23.869 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.355     | 41.355     | 41.355     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.29
Output  | 0.00019844 | 0.00019844 | 0.00019844 |   0.0 |  0.00
Modify  | 0.35397    | 0.35397    | 0.35397    |   0.0 |  0.84
Other   |            | 0.06556    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138565.0 ave      138565 max      138565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138565
Ave neighs/atom = 69.282500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.848841774583, Press = 1.01799988956907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000    -7867.191    -7867.191   -7945.0896   -7945.0896    301.47578    301.47578    23383.791    23383.791    739.77004    739.77004 
   75000   -7860.2739   -7860.2739   -7940.4564   -7940.4564    310.31462    310.31462    23393.271    23393.271    807.10504    807.10504 
Loop time of 41.6251 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.563 hours/ns, 24.024 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.085     | 41.085     | 41.085     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12031    | 0.12031    | 0.12031    |   0.0 |  0.29
Output  | 0.00015383 | 0.00015383 | 0.00015383 |   0.0 |  0.00
Modify  | 0.35362    | 0.35362    | 0.35362    |   0.0 |  0.85
Other   |            | 0.06556    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138594.0 ave      138594 max      138594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138594
Ave neighs/atom = 69.297000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.813078130152, Press = 1.1722971067245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -7860.2739   -7860.2739   -7940.4564   -7940.4564    310.31462    310.31462    23393.271    23393.271    807.10504    807.10504 
   76000   -7860.0557   -7860.0557   -7941.3524   -7941.3524    314.62645    314.62645    23409.849    23409.849   -576.61054   -576.61054 
Loop time of 41.6643 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.573 hours/ns, 24.001 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.125     | 41.125     | 41.125     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.29
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.35279    | 0.35279    | 0.35279    |   0.0 |  0.85
Other   |            | 0.06495    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138844.0 ave      138844 max      138844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138844
Ave neighs/atom = 69.422000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831138253554, Press = 0.436898084646194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000   -7860.0557   -7860.0557   -7941.3524   -7941.3524    314.62645    314.62645    23409.849    23409.849   -576.61054   -576.61054 
   77000   -7859.9303   -7859.9303   -7942.5412   -7942.5412    319.71298    319.71298     23461.57     23461.57   -3751.8839   -3751.8839 
Loop time of 41.6265 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.563 hours/ns, 24.023 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.087     | 41.087     | 41.087     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.29
Output  | 0.00015279 | 0.00015279 | 0.00015279 |   0.0 |  0.00
Modify  | 0.353      | 0.353      | 0.353      |   0.0 |  0.85
Other   |            | 0.06566    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138654.0 ave      138654 max      138654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138654
Ave neighs/atom = 69.327000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.815622974741, Press = 1.10153188455161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -7859.9303   -7859.9303   -7942.5412   -7942.5412    319.71298    319.71298     23461.57     23461.57   -3751.8839   -3751.8839 
   78000   -7860.4126   -7860.4126   -7940.8857   -7940.8857    311.43938    311.43938    23393.746    23393.746    382.05398    382.05398 
Loop time of 41.6752 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.576 hours/ns, 23.995 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.134     | 41.134     | 41.134     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.29
Output  | 0.00015399 | 0.00015399 | 0.00015399 |   0.0 |  0.00
Modify  | 0.35478    | 0.35478    | 0.35478    |   0.0 |  0.85
Other   |            | 0.06552    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138239.0 ave      138239 max      138239 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138239
Ave neighs/atom = 69.119500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.826353208715, Press = 2.87051062190256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -7860.4126   -7860.4126   -7940.8857   -7940.8857    311.43938    311.43938    23393.746    23393.746    382.05398    382.05398 
   79000   -7857.9379   -7857.9379   -7939.6704   -7939.6704    316.31337    316.31337    23382.848    23382.848     1710.768     1710.768 
Loop time of 41.8342 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.621 hours/ns, 23.904 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.292     | 41.292     | 41.292     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1213     | 0.1213     | 0.1213     |   0.0 |  0.29
Output  | 0.0001534  | 0.0001534  | 0.0001534  |   0.0 |  0.00
Modify  | 0.35536    | 0.35536    | 0.35536    |   0.0 |  0.85
Other   |            | 0.06553    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138760.0 ave      138760 max      138760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138760
Ave neighs/atom = 69.380000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.82728975188, Press = 1.22669043300893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -7857.9379   -7857.9379   -7939.6704   -7939.6704    316.31337    316.31337    23382.848    23382.848     1710.768     1710.768 
   80000   -7860.7135   -7860.7135   -7939.9982   -7939.9982    306.83993    306.83993    23390.005    23390.005    1091.6026    1091.6026 
Loop time of 41.9637 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.059 ns/day, 11.657 hours/ns, 23.830 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.418     | 41.418     | 41.418     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.29
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.35741    | 0.35741    | 0.35741    |   0.0 |  0.85
Other   |            | 0.06628    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138830.0 ave      138830 max      138830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138830
Ave neighs/atom = 69.415000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.86440015503, Press = 0.365096156847132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000   -7860.7135   -7860.7135   -7939.9982   -7939.9982    306.83993    306.83993    23390.005    23390.005    1091.6026    1091.6026 
   81000   -7858.2832   -7858.2832   -7939.5481   -7939.5481     314.5038     314.5038    23439.508    23439.508   -2161.5338   -2161.5338 
Loop time of 41.9145 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.061 ns/day, 11.643 hours/ns, 23.858 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.372     | 41.372     | 41.372     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12137    | 0.12137    | 0.12137    |   0.0 |  0.29
Output  | 0.00015343 | 0.00015343 | 0.00015343 |   0.0 |  0.00
Modify  | 0.35562    | 0.35562    | 0.35562    |   0.0 |  0.85
Other   |            | 0.06571    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138775.0 ave      138775 max      138775 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138775
Ave neighs/atom = 69.387500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.883074123954, Press = 0.738363947464194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   81000   -7858.2832   -7858.2832   -7939.5481   -7939.5481     314.5038     314.5038    23439.508    23439.508   -2161.5338   -2161.5338 
   82000   -7857.8306   -7857.8306      -7939.1      -7939.1    314.52096    314.52096    23437.607    23437.607   -2328.0884   -2328.0884 
Loop time of 41.7016 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.158     | 41.158     | 41.158     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1221     | 0.1221     | 0.1221     |   0.0 |  0.29
Output  | 0.00045047 | 0.00045047 | 0.00045047 |   0.0 |  0.00
Modify  | 0.35487    | 0.35487    | 0.35487    |   0.0 |  0.85
Other   |            | 0.06587    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138570.0 ave      138570 max      138570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138570
Ave neighs/atom = 69.285000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934700419654, Press = 2.26097561533615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   82000   -7857.8306   -7857.8306      -7939.1      -7939.1    314.52096    314.52096    23437.607    23437.607   -2328.0884   -2328.0884 
   83000   -7859.5407   -7859.5407   -7941.1564   -7941.1564    315.86124    315.86124    23355.072    23355.072    3369.4484    3369.4484 
Loop time of 45.0744 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.917 ns/day, 12.521 hours/ns, 22.186 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.493     | 44.493     | 44.493     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12883    | 0.12883    | 0.12883    |   0.0 |  0.29
Output  | 0.0001911  | 0.0001911  | 0.0001911  |   0.0 |  0.00
Modify  | 0.38563    | 0.38563    | 0.38563    |   0.0 |  0.86
Other   |            | 0.06692    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138497.0 ave      138497 max      138497 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138497
Ave neighs/atom = 69.248500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.94055920783, Press = 1.61730854245559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   83000   -7859.5407   -7859.5407   -7941.1564   -7941.1564    315.86124    315.86124    23355.072    23355.072    3369.4484    3369.4484 
   84000   -7859.9689   -7859.9689   -7941.2562   -7941.2562    314.59003    314.59003    23390.946    23390.946    1007.0701    1007.0701 
Loop time of 52.4337 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.648 ns/day, 14.565 hours/ns, 19.072 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.768     | 51.768     | 51.768     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14556    | 0.14556    | 0.14556    |   0.0 |  0.28
Output  | 0.00015659 | 0.00015659 | 0.00015659 |   0.0 |  0.00
Modify  | 0.45201    | 0.45201    | 0.45201    |   0.0 |  0.86
Other   |            | 0.06802    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138979.0 ave      138979 max      138979 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138979
Ave neighs/atom = 69.489500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.956015209703, Press = 0.283593486643259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   84000   -7859.9689   -7859.9689   -7941.2562   -7941.2562    314.59003    314.59003    23390.946    23390.946    1007.0701    1007.0701 
   85000    -7862.008    -7862.008   -7940.9574   -7940.9574    305.54213    305.54213    23407.803    23407.803    76.898266    76.898266 
Loop time of 52.5694 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.644 ns/day, 14.603 hours/ns, 19.022 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.901     | 51.901     | 51.901     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14672    | 0.14672    | 0.14672    |   0.0 |  0.28
Output  | 0.00015687 | 0.00015687 | 0.00015687 |   0.0 |  0.00
Modify  | 0.45329    | 0.45329    | 0.45329    |   0.0 |  0.86
Other   |            | 0.06794    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138653.0 ave      138653 max      138653 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138653
Ave neighs/atom = 69.326500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.919891394583, Press = 1.02499071720757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   85000    -7862.008    -7862.008   -7940.9574   -7940.9574    305.54213    305.54213    23407.803    23407.803    76.898266    76.898266 
   86000   -7861.6696   -7861.6696   -7942.2107   -7942.2107    311.70224    311.70224     23405.18     23405.18    13.938178    13.938178 
Loop time of 52.5596 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.895     | 51.895     | 51.895     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14645    | 0.14645    | 0.14645    |   0.0 |  0.28
Output  | 0.00019371 | 0.00019371 | 0.00019371 |   0.0 |  0.00
Modify  | 0.45069    | 0.45069    | 0.45069    |   0.0 |  0.86
Other   |            | 0.06706    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138615.0 ave      138615 max      138615 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138615
Ave neighs/atom = 69.307500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927742490931, Press = 1.31635318902977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   86000   -7861.6696   -7861.6696   -7942.2107   -7942.2107    311.70224    311.70224     23405.18     23405.18    13.938178    13.938178 
   87000   -7857.7013   -7857.7013   -7940.3259   -7940.3259    319.76584    319.76584    23370.728    23370.728    2866.5536    2866.5536 
Loop time of 52.7692 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.637 ns/day, 14.658 hours/ns, 18.950 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    | 52.1       | 52.1       | 52.1       |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14607    | 0.14607    | 0.14607    |   0.0 |  0.28
Output  | 0.00015685 | 0.00015685 | 0.00015685 |   0.0 |  0.00
Modify  | 0.4553     | 0.4553     | 0.4553     |   0.0 |  0.86
Other   |            | 0.06733    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138583.0 ave      138583 max      138583 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138583
Ave neighs/atom = 69.291500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932178878186, Press = 0.966125804788172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   87000   -7857.7013   -7857.7013   -7940.3259   -7940.3259    319.76584    319.76584    23370.728    23370.728    2866.5536    2866.5536 
   88000   -7860.7047   -7860.7047   -7940.5281   -7940.5281    308.92479    308.92479    23404.883    23404.883    75.368506    75.368506 
Loop time of 52.7624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 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    | 52.094     | 52.094     | 52.094     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14698    | 0.14698    | 0.14698    |   0.0 |  0.28
Output  | 0.00019335 | 0.00019335 | 0.00019335 |   0.0 |  0.00
Modify  | 0.45374    | 0.45374    | 0.45374    |   0.0 |  0.86
Other   |            | 0.0673     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138876.0 ave      138876 max      138876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138876
Ave neighs/atom = 69.438000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23404.8628529613

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0