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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.16519995033741*${_u_distance}
variable latticeconst_converted equal 3.16519995033741*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519995033741
Lattice spacing in x,y,z = 3.1652000 3.1652000 3.1652000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.652000 31.652000 31.652000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.652000 31.652000 31.652000)
  create_atoms CPU = 0.002 seconds

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

kim_interactions W

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

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


mass          1 ${mass_converted}
mass          1 183.84

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

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

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

variable temp_converted equal 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_699257350704_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17719.09    -17719.09   -17800.005   -17800.005       313.15       313.15    31710.526    31710.526    2725.5352    2725.5352 
    1000   -17634.693   -17634.693   -17720.044   -17720.044    330.31894    330.31894    31808.925    31808.925   -2662.6065   -2662.6065 
Loop time of 33.8072 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.556 ns/day, 9.391 hours/ns, 29.580 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    | 33.253     | 33.253     | 33.253     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10473    | 0.10473    | 0.10473    |   0.0 |  0.31
Output  | 0.00020126 | 0.00020126 | 0.00020126 |   0.0 |  0.00
Modify  | 0.3847     | 0.3847     | 0.3847     |   0.0 |  1.14
Other   |            | 0.06458    |            |       |  0.19

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

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17634.693   -17634.693   -17720.044   -17720.044    330.31894    330.31894    31808.925    31808.925   -2662.6065   -2662.6065 
    2000   -17636.017   -17636.017   -17714.976   -17714.976     305.5824     305.5824    31770.196    31770.196    1138.6872    1138.6872 
Loop time of 33.5628 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.574 ns/day, 9.323 hours/ns, 29.795 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.02      | 33.02      | 33.02      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10355    | 0.10355    | 0.10355    |   0.0 |  0.31
Output  | 0.00018912 | 0.00018912 | 0.00018912 |   0.0 |  0.00
Modify  | 0.37592    | 0.37592    | 0.37592    |   0.0 |  1.12
Other   |            | 0.06294    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17636.017   -17636.017   -17714.976   -17714.976     305.5824     305.5824    31770.196    31770.196    1138.6872    1138.6872 
    3000   -17637.217   -17637.217    -17716.94    -17716.94    308.53592    308.53592     31745.08     31745.08    2949.2868    2949.2868 
Loop time of 33.6272 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.738 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.085     | 33.085     | 33.085     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10319    | 0.10319    | 0.10319    |   0.0 |  0.31
Output  | 0.00018974 | 0.00018974 | 0.00018974 |   0.0 |  0.00
Modify  | 0.37596    | 0.37596    | 0.37596    |   0.0 |  1.12
Other   |            | 0.0632     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17637.217   -17637.217    -17716.94    -17716.94    308.53592    308.53592     31745.08     31745.08    2949.2868    2949.2868 
    4000    -17636.41    -17636.41   -17714.726   -17714.726    303.09002    303.09002    31787.795    31787.795   -740.63232   -740.63232 
Loop time of 33.3418 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.591 ns/day, 9.262 hours/ns, 29.992 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.807     | 32.807     | 32.807     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10255    | 0.10255    | 0.10255    |   0.0 |  0.31
Output  | 0.00023365 | 0.00023365 | 0.00023365 |   0.0 |  0.00
Modify  | 0.37115    | 0.37115    | 0.37115    |   0.0 |  1.11
Other   |            | 0.06109    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17636.41    -17636.41   -17714.726   -17714.726    303.09002    303.09002    31787.795    31787.795   -740.63232   -740.63232 
    5000   -17636.124   -17636.124    -17717.19    -17717.19    313.73454    313.73454    31793.049    31793.049   -1237.9643   -1237.9643 
Loop time of 32.9208 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.624 ns/day, 9.145 hours/ns, 30.376 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.389     | 32.389     | 32.389     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10108    | 0.10108    | 0.10108    |   0.0 |  0.31
Output  | 0.00015379 | 0.00015379 | 0.00015379 |   0.0 |  0.00
Modify  | 0.3679     | 0.3679     | 0.3679     |   0.0 |  1.12
Other   |            | 0.06304    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111987.0 ave      111987 max      111987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111987
Ave neighs/atom = 55.993500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.303633099317, Press = 134.047525841457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17636.124   -17636.124    -17717.19    -17717.19    313.73454    313.73454    31793.049    31793.049   -1237.9643   -1237.9643 
    6000   -17636.134   -17636.134   -17716.705   -17716.705     311.8164     311.8164    31770.337    31770.337    1183.9267    1183.9267 
Loop time of 33.2646 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.597 ns/day, 9.240 hours/ns, 30.062 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.707     | 32.707     | 32.707     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10289    | 0.10289    | 0.10289    |   0.0 |  0.31
Output  | 0.00015351 | 0.00015351 | 0.00015351 |   0.0 |  0.00
Modify  | 0.39088    | 0.39088    | 0.39088    |   0.0 |  1.18
Other   |            | 0.06357    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111983.0 ave      111983 max      111983 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111983
Ave neighs/atom = 55.991500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.184686560489, Press = 78.4082360598925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17636.134   -17636.134   -17716.705   -17716.705     311.8164     311.8164    31770.337    31770.337    1183.9267    1183.9267 
    7000   -17636.335   -17636.335   -17714.118   -17714.118    301.03026    301.03026    31798.987    31798.987   -1590.8755   -1590.8755 
Loop time of 34.7603 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.486 ns/day, 9.656 hours/ns, 28.768 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.169     | 34.169     | 34.169     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1085     | 0.1085     | 0.1085     |   0.0 |  0.31
Output  | 0.00023122 | 0.00023122 | 0.00023122 |   0.0 |  0.00
Modify  | 0.41776    | 0.41776    | 0.41776    |   0.0 |  1.20
Other   |            | 0.06475    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.696202240089, Press = -0.437628420734384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17636.335   -17636.335   -17714.118   -17714.118    301.03026    301.03026    31798.987    31798.987   -1590.8755   -1590.8755 
    8000   -17633.259   -17633.259   -17714.765   -17714.765    315.43972    315.43972    31782.613    31782.613    732.12764    732.12764 
Loop time of 32.8154 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.633 ns/day, 9.115 hours/ns, 30.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.267     | 32.267     | 32.267     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10107    | 0.10107    | 0.10107    |   0.0 |  0.31
Output  | 0.00015403 | 0.00015403 | 0.00015403 |   0.0 |  0.00
Modify  | 0.38392    | 0.38392    | 0.38392    |   0.0 |  1.17
Other   |            | 0.06304    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111980.0 ave      111980 max      111980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111980
Ave neighs/atom = 55.990000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.435052677042, Press = 4.06533567179492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17633.259   -17633.259   -17714.765   -17714.765    315.43972    315.43972    31782.613    31782.613    732.12764    732.12764 
    9000   -17637.572   -17637.572   -17716.641   -17716.641    306.00494    306.00494    31807.079    31807.079   -2169.1443   -2169.1443 
Loop time of 31.7772 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.469 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.257     | 31.257     | 31.257     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096788   | 0.096788   | 0.096788   |   0.0 |  0.30
Output  | 0.00020009 | 0.00020009 | 0.00020009 |   0.0 |  0.00
Modify  | 0.36211    | 0.36211    | 0.36211    |   0.0 |  1.14
Other   |            | 0.06072    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.887130259626, Press = 14.687426064804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17637.572   -17637.572   -17716.641   -17716.641    306.00494    306.00494    31807.079    31807.079   -2169.1443   -2169.1443 
   10000   -17635.594   -17635.594   -17716.408   -17716.408    312.75877    312.75877    31813.082    31813.082   -2656.8222   -2656.8222 
Loop time of 32.5649 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.653 ns/day, 9.046 hours/ns, 30.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.024     | 32.024     | 32.024     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10024    | 0.10024    | 0.10024    |   0.0 |  0.31
Output  | 0.0001547  | 0.0001547  | 0.0001547  |   0.0 |  0.00
Modify  | 0.37886    | 0.37886    | 0.37886    |   0.0 |  1.16
Other   |            | 0.06159    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.540760090877, Press = 10.2892192335085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17635.594   -17635.594   -17716.408   -17716.408    312.75877    312.75877    31813.082    31813.082   -2656.8222   -2656.8222 
   11000   -17640.905   -17640.905   -17719.592   -17719.592    304.52578    304.52578    31765.967    31765.967    1240.7649    1240.7649 
Loop time of 33.5947 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.572 ns/day, 9.332 hours/ns, 29.767 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.027     | 33.027     | 33.027     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10451    | 0.10451    | 0.10451    |   0.0 |  0.31
Output  | 0.0001551  | 0.0001551  | 0.0001551  |   0.0 |  0.00
Modify  | 0.3992     | 0.3992     | 0.3992     |   0.0 |  1.19
Other   |            | 0.06402    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.172559831294, Press = -3.0537208601717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17640.905   -17640.905   -17719.592   -17719.592    304.52578    304.52578    31765.967    31765.967    1240.7649    1240.7649 
   12000   -17634.912   -17634.912   -17715.138   -17715.138    310.48537    310.48537    31754.899    31754.899    2220.0318    2220.0318 
Loop time of 33.6261 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.739 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.056     | 33.056     | 33.056     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10474    | 0.10474    | 0.10474    |   0.0 |  0.31
Output  | 0.00015625 | 0.00015625 | 0.00015625 |   0.0 |  0.00
Modify  | 0.40138    | 0.40138    | 0.40138    |   0.0 |  1.19
Other   |            | 0.06413    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.853174025041, Press = 4.27592544362416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17634.912   -17634.912   -17715.138   -17715.138    310.48537    310.48537    31754.899    31754.899    2220.0318    2220.0318 
   13000   -17637.732   -17637.732   -17717.955   -17717.955    310.47501    310.47501     31761.54     31761.54    1986.1659    1986.1659 
Loop time of 34.7244 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.119     | 34.119     | 34.119     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10983    | 0.10983    | 0.10983    |   0.0 |  0.32
Output  | 0.00020572 | 0.00020572 | 0.00020572 |   0.0 |  0.00
Modify  | 0.42875    | 0.42875    | 0.42875    |   0.0 |  1.23
Other   |            | 0.06616    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.685392131046, Press = 13.2547693836131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17637.732   -17637.732   -17717.955   -17717.955    310.47501    310.47501     31761.54     31761.54    1986.1659    1986.1659 
   14000   -17633.859   -17633.859    -17717.53    -17717.53    323.81814    323.81814    31792.449    31792.449   -862.59039   -862.59039 
Loop time of 33.1629 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.605 ns/day, 9.212 hours/ns, 30.154 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.608     | 32.608     | 32.608     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10256    | 0.10256    | 0.10256    |   0.0 |  0.31
Output  | 0.00015335 | 0.00015335 | 0.00015335 |   0.0 |  0.00
Modify  | 0.38905    | 0.38905    | 0.38905    |   0.0 |  1.17
Other   |            | 0.06293    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938900696579, Press = 4.93208968795561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17633.859   -17633.859    -17717.53    -17717.53    323.81814    323.81814    31792.449    31792.449   -862.59039   -862.59039 
   15000   -17641.417   -17641.417   -17721.261   -17721.261    309.00283    309.00283    31794.776    31794.776   -1814.9666   -1814.9666 
Loop time of 32.6143 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.661 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.076     | 32.076     | 32.076     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.31
Output  | 0.00024531 | 0.00024531 | 0.00024531 |   0.0 |  0.00
Modify  | 0.37568    | 0.37568    | 0.37568    |   0.0 |  1.15
Other   |            | 0.06204    |            |       |  0.19

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

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.727807257, Press = -3.05015243514671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17641.417   -17641.417   -17721.261   -17721.261    309.00283    309.00283    31794.776    31794.776   -1814.9666   -1814.9666 
   16000   -17633.542   -17633.542   -17716.028   -17716.028    319.22907    319.22907    31773.913    31773.913    571.04365    571.04365 
Loop time of 32.7194 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.641 ns/day, 9.089 hours/ns, 30.563 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.167     | 32.167     | 32.167     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10068    | 0.10068    | 0.10068    |   0.0 |  0.31
Output  | 0.0001566  | 0.0001566  | 0.0001566  |   0.0 |  0.00
Modify  | 0.38809    | 0.38809    | 0.38809    |   0.0 |  1.19
Other   |            | 0.06391    |            |       |  0.20

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.660071390635, Press = 1.43001129689698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17633.542   -17633.542   -17716.028   -17716.028    319.22907    319.22907    31773.913    31773.913    571.04365    571.04365 
   17000   -17637.834   -17637.834    -17719.41    -17719.41    315.70995    315.70995    31764.418    31764.418    803.11207    803.11207 
Loop time of 32.8833 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.627 ns/day, 9.134 hours/ns, 30.411 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.329     | 32.329     | 32.329     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10155    | 0.10155    | 0.10155    |   0.0 |  0.31
Output  | 0.00015466 | 0.00015466 | 0.00015466 |   0.0 |  0.00
Modify  | 0.38895    | 0.38895    | 0.38895    |   0.0 |  1.18
Other   |            | 0.06381    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.863763551124, Press = 2.83439028039745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17637.834   -17637.834    -17719.41    -17719.41    315.70995    315.70995    31764.418    31764.418    803.11207    803.11207 
   18000   -17636.781   -17636.781   -17716.365   -17716.365    308.00091    308.00091    31811.455    31811.455   -3187.7345   -3187.7345 
Loop time of 35.8645 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.409 ns/day, 9.962 hours/ns, 27.883 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    | 35.235     | 35.235     | 35.235     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11343    | 0.11343    | 0.11343    |   0.0 |  0.32
Output  | 0.00029126 | 0.00029126 | 0.00029126 |   0.0 |  0.00
Modify  | 0.44904    | 0.44904    | 0.44904    |   0.0 |  1.25
Other   |            | 0.06655    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116594794395, Press = 1.93649952649304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17636.781   -17636.781   -17716.365   -17716.365    308.00091    308.00091    31811.455    31811.455   -3187.7345   -3187.7345 
   19000   -17635.084   -17635.084   -17716.192   -17716.192    313.89394    313.89394    31796.508    31796.508   -1175.2594   -1175.2594 
Loop time of 35.8785 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.408 ns/day, 9.966 hours/ns, 27.872 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.238     | 35.238     | 35.238     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1137     | 0.1137     | 0.1137     |   0.0 |  0.32
Output  | 0.00020622 | 0.00020622 | 0.00020622 |   0.0 |  0.00
Modify  | 0.45916    | 0.45916    | 0.45916    |   0.0 |  1.28
Other   |            | 0.06724    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.318678883643, Press = -0.353759557537356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17635.084   -17635.084   -17716.192   -17716.192    313.89394    313.89394    31796.508    31796.508   -1175.2594   -1175.2594 
   20000   -17634.638   -17634.638   -17715.216   -17715.216     311.8474     311.8474    31781.298    31781.298    87.058697    87.058697 
Loop time of 34.1353 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.531 ns/day, 9.482 hours/ns, 29.295 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.547     | 33.547     | 33.547     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10708    | 0.10708    | 0.10708    |   0.0 |  0.31
Output  | 0.00021104 | 0.00021104 | 0.00021104 |   0.0 |  0.00
Modify  | 0.41615    | 0.41615    | 0.41615    |   0.0 |  1.22
Other   |            | 0.06435    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41651786348, Press = 1.13089905843707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17634.638   -17634.638   -17715.216   -17715.216     311.8474     311.8474    31781.298    31781.298    87.058697    87.058697 
   21000   -17634.998   -17634.998   -17717.096   -17717.096    317.73071    317.73071    31753.979    31753.979     2824.451     2824.451 
Loop time of 32.3153 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.674 ns/day, 8.976 hours/ns, 30.945 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    | 31.787     | 31.787     | 31.787     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099894   | 0.099894   | 0.099894   |   0.0 |  0.31
Output  | 0.00023065 | 0.00023065 | 0.00023065 |   0.0 |  0.00
Modify  | 0.36994    | 0.36994    | 0.36994    |   0.0 |  1.14
Other   |            | 0.0585     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.342951476218, Press = -0.467571996085294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17634.998   -17634.998   -17717.096   -17717.096    317.73071    317.73071    31753.979    31753.979     2824.451     2824.451 
   22000   -17632.507   -17632.507   -17715.901   -17715.901    322.74564    322.74564    31782.766    31782.766    320.76258    320.76258 
Loop time of 32.2725 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.746     | 31.746     | 31.746     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099413   | 0.099413   | 0.099413   |   0.0 |  0.31
Output  | 0.0002084  | 0.0002084  | 0.0002084  |   0.0 |  0.00
Modify  | 0.36875    | 0.36875    | 0.36875    |   0.0 |  1.14
Other   |            | 0.05775    |            |       |  0.18

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.408424535713, Press = 5.27120254018557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17632.507   -17632.507   -17715.901   -17715.901    322.74564    322.74564    31782.766    31782.766    320.76258    320.76258 
   23000   -17636.634   -17636.634    -17716.59    -17716.59    309.43826    309.43826    31795.484    31795.484     -1186.98     -1186.98 
Loop time of 33.2951 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.595 ns/day, 9.249 hours/ns, 30.034 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.742     | 32.742     | 32.742     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1027     | 0.1027     | 0.1027     |   0.0 |  0.31
Output  | 0.00015563 | 0.00015563 | 0.00015563 |   0.0 |  0.00
Modify  | 0.38756    | 0.38756    | 0.38756    |   0.0 |  1.16
Other   |            | 0.06247    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.556380656498, Press = 3.08354265410954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17636.634   -17636.634    -17716.59    -17716.59    309.43826    309.43826    31795.484    31795.484     -1186.98     -1186.98 
   24000   -17635.054   -17635.054   -17715.562   -17715.562    311.57211    311.57211     31788.34     31788.34     132.1206     132.1206 
Loop time of 32.4101 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.003 hours/ns, 30.855 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.883     | 31.883     | 31.883     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10058    | 0.10058    | 0.10058    |   0.0 |  0.31
Output  | 0.00019272 | 0.00019272 | 0.00019272 |   0.0 |  0.00
Modify  | 0.36832    | 0.36832    | 0.36832    |   0.0 |  1.14
Other   |            | 0.05802    |            |       |  0.18

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.558599973009, Press = 2.14202690198309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17635.054   -17635.054   -17715.562   -17715.562    311.57211    311.57211     31788.34     31788.34     132.1206     132.1206 
   25000   -17637.687   -17637.687   -17716.204   -17716.204    303.86636    303.86636    31779.045    31779.045    488.54496    488.54496 
Loop time of 34.3937 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.512 ns/day, 9.554 hours/ns, 29.075 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    | 33.808     | 33.808     | 33.808     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10727    | 0.10727    | 0.10727    |   0.0 |  0.31
Output  | 0.0001828  | 0.0001828  | 0.0001828  |   0.0 |  0.00
Modify  | 0.41521    | 0.41521    | 0.41521    |   0.0 |  1.21
Other   |            | 0.06329    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.690111402717, Press = 4.52590267633179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17637.687   -17637.687   -17716.204   -17716.204    303.86636    303.86636    31779.045    31779.045    488.54496    488.54496 
   26000   -17633.547   -17633.547   -17715.121   -17715.121     315.7027     315.7027     31812.69     31812.69   -2647.1687   -2647.1687 
Loop time of 34.8519 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.479 ns/day, 9.681 hours/ns, 28.693 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.249     | 34.249     | 34.249     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10871    | 0.10871    | 0.10871    |   0.0 |  0.31
Output  | 0.00015662 | 0.00015662 | 0.00015662 |   0.0 |  0.00
Modify  | 0.42886    | 0.42886    | 0.42886    |   0.0 |  1.23
Other   |            | 0.06567    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.66682788962, Press = -1.44454732604006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17633.547   -17633.547   -17715.121   -17715.121     315.7027     315.7027     31812.69     31812.69   -2647.1687   -2647.1687 
   27000   -17636.596   -17636.596   -17718.399   -17718.399    316.58883    316.58883    31758.068    31758.068    2070.0439    2070.0439 
Loop time of 33.6407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.726 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    | 33.077     | 33.077     | 33.077     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10324    | 0.10324    | 0.10324    |   0.0 |  0.31
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.39622    | 0.39622    | 0.39622    |   0.0 |  1.18
Other   |            | 0.06419    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.676625263818, Press = 0.155469778147094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17636.596   -17636.596   -17718.399   -17718.399    316.58883    316.58883    31758.068    31758.068    2070.0439    2070.0439 
   28000   -17637.634   -17637.634   -17716.672   -17716.672     305.8873     305.8873    31773.286    31773.286    1265.7969    1265.7969 
Loop time of 32.5832 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.652 ns/day, 9.051 hours/ns, 30.691 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.044     | 32.044     | 32.044     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099971   | 0.099971   | 0.099971   |   0.0 |  0.31
Output  | 0.00015333 | 0.00015333 | 0.00015333 |   0.0 |  0.00
Modify  | 0.37731    | 0.37731    | 0.37731    |   0.0 |  1.16
Other   |            | 0.06189    |            |       |  0.19

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

Total # of neighbors = 111995
Ave neighs/atom = 55.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.691180334074, Press = 2.48052134314435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17637.634   -17637.634   -17716.672   -17716.672     305.8873     305.8873    31773.286    31773.286    1265.7969    1265.7969 
   29000   -17637.793   -17637.793   -17718.203   -17718.203    311.19371    311.19371    31804.616    31804.616   -2210.4207   -2210.4207 
Loop time of 32.6829 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.079 hours/ns, 30.597 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.138     | 32.138     | 32.138     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10053    | 0.10053    | 0.10053    |   0.0 |  0.31
Output  | 0.00015473 | 0.00015473 | 0.00015473 |   0.0 |  0.00
Modify  | 0.38185    | 0.38185    | 0.38185    |   0.0 |  1.17
Other   |            | 0.06204    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111991.0 ave      111991 max      111991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111991
Ave neighs/atom = 55.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.678919168468, Press = -0.0774661554362247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17637.793   -17637.793   -17718.203   -17718.203    311.19371    311.19371    31804.616    31804.616   -2210.4207   -2210.4207 
   30000   -17631.443   -17631.443     -17715.2     -17715.2    324.14921    324.14921    31790.956    31790.956   -737.53381   -737.53381 
Loop time of 32.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.678 ns/day, 8.961 hours/ns, 30.998 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.718     | 31.718     | 31.718     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10062    | 0.10062    | 0.10062    |   0.0 |  0.31
Output  | 0.00019368 | 0.00019368 | 0.00019368 |   0.0 |  0.00
Modify  | 0.37966    | 0.37966    | 0.37966    |   0.0 |  1.18
Other   |            | 0.06187    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111987.0 ave      111987 max      111987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111987
Ave neighs/atom = 55.993500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.729309867762, Press = 0.413905995201028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17631.443   -17631.443     -17715.2     -17715.2    324.14921    324.14921    31790.956    31790.956   -737.53381   -737.53381 
   31000   -17636.673   -17636.673   -17717.075   -17717.075    311.16261    311.16261     31787.04     31787.04   -470.25698   -470.25698 
Loop time of 32.9293 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.624 ns/day, 9.147 hours/ns, 30.368 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.378     | 32.378     | 32.378     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10192    | 0.10192    | 0.10192    |   0.0 |  0.31
Output  | 0.00015566 | 0.00015566 | 0.00015566 |   0.0 |  0.00
Modify  | 0.38646    | 0.38646    | 0.38646    |   0.0 |  1.17
Other   |            | 0.06256    |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.778430771363, Press = 0.628878800574771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17636.673   -17636.673   -17717.075   -17717.075    311.16261    311.16261     31787.04     31787.04   -470.25698   -470.25698 
   32000   -17633.762   -17633.762   -17716.904   -17716.904    321.76892    321.76892    31801.241    31801.241   -1858.2743   -1858.2743 
Loop time of 32.4917 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.025 hours/ns, 30.777 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.961     | 31.961     | 31.961     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097986   | 0.097986   | 0.097986   |   0.0 |  0.30
Output  | 0.00019478 | 0.00019478 | 0.00019478 |   0.0 |  0.00
Modify  | 0.37139    | 0.37139    | 0.37139    |   0.0 |  1.14
Other   |            | 0.06075    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.838608500488, Press = 0.844736666616607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17633.762   -17633.762   -17716.904   -17716.904    321.76892    321.76892    31801.241    31801.241   -1858.2743   -1858.2743 
   33000   -17636.387   -17636.387   -17718.003   -17718.003     315.8602     315.8602    31789.039    31789.039   -741.90473   -741.90473 
Loop time of 31.0798 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.574     | 30.574     | 30.574     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094478   | 0.094478   | 0.094478   |   0.0 |  0.30
Output  | 0.00015595 | 0.00015595 | 0.00015595 |   0.0 |  0.00
Modify  | 0.35187    | 0.35187    | 0.35187    |   0.0 |  1.13
Other   |            | 0.05951    |            |       |  0.19

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

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.80689683139, Press = 0.704938608252956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17636.387   -17636.387   -17718.003   -17718.003     315.8602     315.8602    31789.039    31789.039   -741.90473   -741.90473 
   34000   -17633.939   -17633.939   -17714.661   -17714.661    312.40364    312.40364    31794.288    31794.288   -1210.0163   -1210.0163 
Loop time of 31.0821 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.634 hours/ns, 32.173 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.577     | 30.577     | 30.577     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094647   | 0.094647   | 0.094647   |   0.0 |  0.30
Output  | 0.00020095 | 0.00020095 | 0.00020095 |   0.0 |  0.00
Modify  | 0.35032    | 0.35032    | 0.35032    |   0.0 |  1.13
Other   |            | 0.0595     |            |       |  0.19

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

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.768578015121, Press = 1.62530863463864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17633.939   -17633.939   -17714.661   -17714.661    312.40364    312.40364    31794.288    31794.288   -1210.0163   -1210.0163 
   35000   -17637.426   -17637.426   -17718.243   -17718.243    312.76868    312.76868    31760.845    31760.845    1970.2014    1970.2014 
Loop time of 31.1264 on 1 procs for 1000 steps with 2000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.621     | 30.621     | 30.621     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094494   | 0.094494   | 0.094494   |   0.0 |  0.30
Output  | 0.00015584 | 0.00015584 | 0.00015584 |   0.0 |  0.00
Modify  | 0.35158    | 0.35158    | 0.35158    |   0.0 |  1.13
Other   |            | 0.05931    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.720999371226, Press = 0.0202304618296534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17637.426   -17637.426   -17718.243   -17718.243    312.76868    312.76868    31760.845    31760.845    1970.2014    1970.2014 
   36000   -17636.998   -17636.998   -17718.424   -17718.424    315.12784    315.12784    31736.128    31736.128    4229.8206    4229.8206 
Loop time of 31.0361 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.784 ns/day, 8.621 hours/ns, 32.221 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.532     | 30.532     | 30.532     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094246   | 0.094246   | 0.094246   |   0.0 |  0.30
Output  | 0.00015581 | 0.00015581 | 0.00015581 |   0.0 |  0.00
Modify  | 0.34988    | 0.34988    | 0.34988    |   0.0 |  1.13
Other   |            | 0.0598     |            |       |  0.19

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

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.685922400273, Press = 2.14467048367674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17636.998   -17636.998   -17718.424   -17718.424    315.12784    315.12784    31736.128    31736.128    4229.8206    4229.8206 
   37000   -17635.869   -17635.869   -17717.576   -17717.576     316.2109     316.2109    31785.002    31785.002   -883.68719   -883.68719 
Loop time of 31.0795 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.176 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.575     | 30.575     | 30.575     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093564   | 0.093564   | 0.093564   |   0.0 |  0.30
Output  | 0.00019392 | 0.00019392 | 0.00019392 |   0.0 |  0.00
Modify  | 0.35116    | 0.35116    | 0.35116    |   0.0 |  1.13
Other   |            | 0.05984    |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.577937897619, Press = 2.08890493895214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17635.869   -17635.869   -17717.576   -17717.576     316.2109     316.2109    31785.002    31785.002   -883.68719   -883.68719 
   38000   -17637.122   -17637.122    -17717.29    -17717.29    310.25814    310.25814    31793.932    31793.932    -1496.631    -1496.631 
Loop time of 31.1408 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.650 hours/ns, 32.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.636     | 30.636     | 30.636     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094042   | 0.094042   | 0.094042   |   0.0 |  0.30
Output  | 0.0001552  | 0.0001552  | 0.0001552  |   0.0 |  0.00
Modify  | 0.35138    | 0.35138    | 0.35138    |   0.0 |  1.13
Other   |            | 0.05971    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111987.0 ave      111987 max      111987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111987
Ave neighs/atom = 55.993500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.532283969323, Press = 1.14685751384746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17637.122   -17637.122    -17717.29    -17717.29    310.25814    310.25814    31793.932    31793.932    -1496.631    -1496.631 
   39000   -17635.048   -17635.048   -17715.675   -17715.675    312.03296    312.03296    31779.608    31779.608   -208.47252   -208.47252 
Loop time of 31.0381 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.784 ns/day, 8.622 hours/ns, 32.218 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.534     | 30.534     | 30.534     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093175   | 0.093175   | 0.093175   |   0.0 |  0.30
Output  | 0.00015727 | 0.00015727 | 0.00015727 |   0.0 |  0.00
Modify  | 0.35142    | 0.35142    | 0.35142    |   0.0 |  1.13
Other   |            | 0.05911    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111987.0 ave      111987 max      111987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111987
Ave neighs/atom = 55.993500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.475836151911, Press = 0.773855905750616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17635.048   -17635.048   -17715.675   -17715.675    312.03296    312.03296    31779.608    31779.608   -208.47252   -208.47252 
   40000   -17638.489   -17638.489   -17716.523   -17716.523    301.99917    301.99917    31772.316    31772.316    139.77807    139.77807 
Loop time of 31.0253 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.785 ns/day, 8.618 hours/ns, 32.232 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.523     | 30.523     | 30.523     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093872   | 0.093872   | 0.093872   |   0.0 |  0.30
Output  | 0.00019776 | 0.00019776 | 0.00019776 |   0.0 |  0.00
Modify  | 0.34892    | 0.34892    | 0.34892    |   0.0 |  1.12
Other   |            | 0.05896    |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.454149014677, Press = 0.0884570446854742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17638.489   -17638.489   -17716.523   -17716.523    301.99917    301.99917    31772.316    31772.316    139.77807    139.77807 
   41000    -17637.83    -17637.83   -17717.765   -17717.765    309.35558    309.35558    31769.294    31769.294    709.49163    709.49163 
Loop time of 31.045 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.624 hours/ns, 32.211 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.539     | 30.539     | 30.539     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094599   | 0.094599   | 0.094599   |   0.0 |  0.30
Output  | 0.00015634 | 0.00015634 | 0.00015634 |   0.0 |  0.00
Modify  | 0.35068    | 0.35068    | 0.35068    |   0.0 |  1.13
Other   |            | 0.06017    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111984.0 ave      111984 max      111984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111984
Ave neighs/atom = 55.992000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.392072069584, Press = 1.04842771339329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -17637.83    -17637.83   -17717.765   -17717.765    309.35558    309.35558    31769.294    31769.294    709.49163    709.49163 
   42000   -17635.077   -17635.077   -17717.687   -17717.687    319.70936    319.70936    31757.615    31757.615    2132.2121    2132.2121 
Loop time of 31.0136 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.786 ns/day, 8.615 hours/ns, 32.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.51      | 30.51      | 30.51      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092931   | 0.092931   | 0.092931   |   0.0 |  0.30
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.35152    | 0.35152    | 0.35152    |   0.0 |  1.13
Other   |            | 0.05933    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.46371865328, Press = -0.0654828836029553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17635.077   -17635.077   -17717.687   -17717.687    319.70936    319.70936    31757.615    31757.615    2132.2121    2132.2121 
   43000   -17633.663   -17633.663   -17717.181   -17717.181    323.22445    323.22445    31786.507    31786.507   -526.68695   -526.68695 
Loop time of 31.0031 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.787 ns/day, 8.612 hours/ns, 32.255 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.497     | 30.497     | 30.497     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094147   | 0.094147   | 0.094147   |   0.0 |  0.30
Output  | 0.00015689 | 0.00015689 | 0.00015689 |   0.0 |  0.00
Modify  | 0.35198    | 0.35198    | 0.35198    |   0.0 |  1.14
Other   |            | 0.0594     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.477739918456, Press = 1.7324840905904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17633.663   -17633.663   -17717.181   -17717.181    323.22445    323.22445    31786.507    31786.507   -526.68695   -526.68695 
   44000   -17636.183   -17636.183   -17717.396   -17717.396    314.30127    314.30127    31772.482    31772.482    491.02116    491.02116 
Loop time of 31.0286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.785 ns/day, 8.619 hours/ns, 32.228 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.525     | 30.525     | 30.525     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094561   | 0.094561   | 0.094561   |   0.0 |  0.30
Output  | 0.00015661 | 0.00015661 | 0.00015661 |   0.0 |  0.00
Modify  | 0.34996    | 0.34996    | 0.34996    |   0.0 |  1.13
Other   |            | 0.05937    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111989.0 ave      111989 max      111989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111989
Ave neighs/atom = 55.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.46920646404, Press = 1.31151647702931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17636.183   -17636.183   -17717.396   -17717.396    314.30127    314.30127    31772.482    31772.482    491.02116    491.02116 
   45000   -17630.911   -17630.911   -17714.211   -17714.211    322.37943    322.37943    31781.457    31781.457   -531.06451   -531.06451 
Loop time of 31.0938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.779 ns/day, 8.637 hours/ns, 32.161 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.587     | 30.587     | 30.587     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095222   | 0.095222   | 0.095222   |   0.0 |  0.31
Output  | 0.00019649 | 0.00019649 | 0.00019649 |   0.0 |  0.00
Modify  | 0.3518     | 0.3518     | 0.3518     |   0.0 |  1.13
Other   |            | 0.05927    |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.5003818042, Press = 1.51768355978056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17630.911   -17630.911   -17714.211   -17714.211    322.37943    322.37943    31781.457    31781.457   -531.06451   -531.06451 
   46000   -17638.496   -17638.496   -17718.336   -17718.336    308.98792    308.98792    31806.697    31806.697   -2224.7206   -2224.7206 
Loop time of 30.9862 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.607 hours/ns, 32.272 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.479     | 30.479     | 30.479     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09428    | 0.09428    | 0.09428    |   0.0 |  0.30
Output  | 0.00019871 | 0.00019871 | 0.00019871 |   0.0 |  0.00
Modify  | 0.35231    | 0.35231    | 0.35231    |   0.0 |  1.14
Other   |            | 0.06004    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111984.0 ave      111984 max      111984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111984
Ave neighs/atom = 55.992000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.553569257769, Press = 2.00963217426519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17638.496   -17638.496   -17718.336   -17718.336    308.98792    308.98792    31806.697    31806.697   -2224.7206   -2224.7206 
   47000   -17639.783   -17639.783    -17719.15    -17719.15    307.15873    307.15873    31768.598    31768.598    463.42678    463.42678 
Loop time of 31.0864 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.779 ns/day, 8.635 hours/ns, 32.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.582     | 30.582     | 30.582     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09409    | 0.09409    | 0.09409    |   0.0 |  0.30
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.35046    | 0.35046    | 0.35046    |   0.0 |  1.13
Other   |            | 0.0595     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111988.0 ave      111988 max      111988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111988
Ave neighs/atom = 55.994000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.52477799425, Press = -1.25860519671022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17639.783   -17639.783    -17719.15    -17719.15    307.15873    307.15873    31768.598    31768.598    463.42678    463.42678 
   48000   -17635.911   -17635.911   -17716.762   -17716.762    312.90048    312.90048    31761.416    31761.416    2002.1402    2002.1402 
Loop time of 31.0798 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.577     | 30.577     | 30.577     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09413    | 0.09413    | 0.09413    |   0.0 |  0.30
Output  | 0.0002019  | 0.0002019  | 0.0002019  |   0.0 |  0.00
Modify  | 0.35003    | 0.35003    | 0.35003    |   0.0 |  1.13
Other   |            | 0.05893    |            |       |  0.19

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

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.492014706874, Press = 1.58207257707082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17635.911   -17635.911   -17716.762   -17716.762    312.90048    312.90048    31761.416    31761.416    2002.1402    2002.1402 
   49000   -17635.854   -17635.854   -17716.751   -17716.751    313.07704    313.07704    31795.971    31795.971   -1254.8671   -1254.8671 
Loop time of 31.0494 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.625 hours/ns, 32.207 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.545     | 30.545     | 30.545     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094571   | 0.094571   | 0.094571   |   0.0 |  0.30
Output  | 0.00015398 | 0.00015398 | 0.00015398 |   0.0 |  0.00
Modify  | 0.35024    | 0.35024    | 0.35024    |   0.0 |  1.13
Other   |            | 0.0599     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111990.0 ave      111990 max      111990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111990
Ave neighs/atom = 55.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.475102415092, Press = -0.293381896656481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17635.854   -17635.854   -17716.751   -17716.751    313.07704    313.07704    31795.971    31795.971   -1254.8671   -1254.8671 
   50000   -17637.727   -17637.727   -17717.892   -17717.892    310.24594    310.24594    31783.739    31783.739   -389.40861   -389.40861 
Loop time of 31.0458 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.624 hours/ns, 32.210 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.541     | 30.541     | 30.541     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095103   | 0.095103   | 0.095103   |   0.0 |  0.31
Output  | 0.00015651 | 0.00015651 | 0.00015651 |   0.0 |  0.00
Modify  | 0.35004    | 0.35004    | 0.35004    |   0.0 |  1.13
Other   |            | 0.06       |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.487133308914, Press = 0.0928948529023492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17637.727   -17637.727   -17717.892   -17717.892    310.24594    310.24594    31783.739    31783.739   -389.40861   -389.40861 
   51000   -17633.953   -17633.953    -17716.08    -17716.08    317.84169    317.84169    31792.825    31792.825   -1019.0762   -1019.0762 
Loop time of 31.0434 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.213 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.54      | 30.54      | 30.54      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094849   | 0.094849   | 0.094849   |   0.0 |  0.31
Output  | 0.00015623 | 0.00015623 | 0.00015623 |   0.0 |  0.00
Modify  | 0.34921    | 0.34921    | 0.34921    |   0.0 |  1.12
Other   |            | 0.05966    |            |       |  0.19

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

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.470713910607, Press = -0.413459386595619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17633.953   -17633.953    -17716.08    -17716.08    317.84169    317.84169    31792.825    31792.825   -1019.0762   -1019.0762 
   52000    -17635.63    -17635.63   -17716.296   -17716.296     312.1858     312.1858    31749.083    31749.083    3645.2952    3645.2952 
Loop time of 31.0831 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.634 hours/ns, 32.172 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.578     | 30.578     | 30.578     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094272   | 0.094272   | 0.094272   |   0.0 |  0.30
Output  | 0.00015682 | 0.00015682 | 0.00015682 |   0.0 |  0.00
Modify  | 0.35056    | 0.35056    | 0.35056    |   0.0 |  1.13
Other   |            | 0.05968    |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.413697258238, Press = 1.28345933004247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000    -17635.63    -17635.63   -17716.296   -17716.296     312.1858     312.1858    31749.083    31749.083    3645.2952    3645.2952 
   53000    -17636.64    -17636.64    -17716.56    -17716.56    309.29737    309.29737    31827.628    31827.628    -4751.175    -4751.175 
Loop time of 31.0403 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.622 hours/ns, 32.216 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.537     | 30.537     | 30.537     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093872   | 0.093872   | 0.093872   |   0.0 |  0.30
Output  | 0.00015606 | 0.00015606 | 0.00015606 |   0.0 |  0.00
Modify  | 0.35051    | 0.35051    | 0.35051    |   0.0 |  1.13
Other   |            | 0.05899    |            |       |  0.19

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

Total # of neighbors = 111994
Ave neighs/atom = 55.997000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.360293009332, Press = 0.14732562527083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000    -17636.64    -17636.64    -17716.56    -17716.56    309.29737    309.29737    31827.628    31827.628    -4751.175    -4751.175 
   54000   -17638.175   -17638.175   -17717.228   -17717.228     305.9448     305.9448    31748.163    31748.163    2609.6229    2609.6229 
Loop time of 31.0245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.521     | 30.521     | 30.521     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093616   | 0.093616   | 0.093616   |   0.0 |  0.30
Output  | 0.00015647 | 0.00015647 | 0.00015647 |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  1.13
Other   |            | 0.0594     |            |       |  0.19

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

Total # of neighbors = 111993
Ave neighs/atom = 55.996500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
31780.6179115577

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0