# 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 3.523999765515327*${_u_distance}
variable latticeconst_converted equal 3.523999765515327*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52399976551533
Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998
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 (35.239998 35.239998 35.239998)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXM65EFK/NiRh.adp.txt Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43763.0530881035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0530881035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0530881035 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8454711
  ghost atom cutoff = 8.8454711
  binsize = 4.4227355, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17587.791   -17587.791       -17760       -17760       333.15       333.15    43763.053    43763.053    4203.0509    4203.0509 
    1000   -17399.196   -17399.196    -17581.42    -17581.42    352.52454    352.52454    44396.452    44396.452   -1551.8386   -1551.8386 
Loop time of 232.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.721 hours/ns, 4.292 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    | 231.52     | 231.52     | 231.52     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33495    | 0.33495    | 0.33495    |   0.0 |  0.14
Output  | 0.00031835 | 0.00031835 | 0.00031835 |   0.0 |  0.00
Modify  | 1.006      | 1.006      | 1.006      |   0.0 |  0.43
Other   |            | 0.1366     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10895.0 ave       10895 max       10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17399.196   -17399.196    -17581.42    -17581.42    352.52454    352.52454    44396.452    44396.452   -1551.8386   -1551.8386 
    2000    -17414.57    -17414.57   -17580.765   -17580.765    321.51673    321.51673    44345.412    44345.412    133.12371    133.12371 
Loop time of 203.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.631 hours/ns, 4.905 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    | 202.69     | 202.69     | 202.69     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25504    | 0.25504    | 0.25504    |   0.0 |  0.13
Output  | 0.00026322 | 0.00026322 | 0.00026322 |   0.0 |  0.00
Modify  | 0.8123     | 0.8123     | 0.8123     |   0.0 |  0.40
Other   |            | 0.1162     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9467.00 ave        9467 max        9467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498474.0 ave      498474 max      498474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498474
Ave neighs/atom = 124.61850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17414.57    -17414.57   -17580.765   -17580.765    321.51673    321.51673    44345.412    44345.412    133.12371    133.12371 
    3000   -17409.624   -17409.624   -17579.078   -17579.078    327.81911    327.81911    44334.156    44334.156    866.26776    866.26776 
Loop time of 187.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.181 hours/ns, 5.323 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    | 186.79     | 186.79     | 186.79     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23505    | 0.23505    | 0.23505    |   0.0 |  0.13
Output  | 0.00025423 | 0.00025423 | 0.00025423 |   0.0 |  0.00
Modify  | 0.72296    | 0.72296    | 0.72296    |   0.0 |  0.38
Other   |            | 0.1076     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9454.00 ave        9454 max        9454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498970.0 ave      498970 max      498970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498970
Ave neighs/atom = 124.74250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17409.624   -17409.624   -17579.078   -17579.078    327.81911    327.81911    44334.156    44334.156    866.26776    866.26776 
    4000   -17410.953   -17410.953   -17582.784   -17582.784    332.41953    332.41953    44370.689    44370.689   -889.14251   -889.14251 
Loop time of 179.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.962 hours/ns, 5.560 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.85     | 178.85     | 178.85     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23043    | 0.23043    | 0.23043    |   0.0 |  0.13
Output  | 0.00021816 | 0.00021816 | 0.00021816 |   0.0 |  0.00
Modify  | 0.68217    | 0.68217    | 0.68217    |   0.0 |  0.38
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9597.00 ave        9597 max        9597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499138.0 ave      499138 max      499138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499138
Ave neighs/atom = 124.78450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17410.953   -17410.953   -17582.784   -17582.784    332.41953    332.41953    44370.689    44370.689   -889.14251   -889.14251 
    5000   -17411.571   -17411.571   -17581.608   -17581.608    328.94795    328.94795    44354.869    44354.869   -251.49809   -251.49809 
Loop time of 180.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.248 hours/ns, 5.528 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    | 179.88     | 179.88     | 179.88     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22814    | 0.22814    | 0.22814    |   0.0 |  0.13
Output  | 0.00017627 | 0.00017627 | 0.00017627 |   0.0 |  0.00
Modify  | 0.68265    | 0.68265    | 0.68265    |   0.0 |  0.38
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9425.00 ave        9425 max        9425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498664.0 ave      498664 max      498664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498664
Ave neighs/atom = 124.66600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 335.188005756436, Press = 742.506703957323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17411.571   -17411.571   -17581.608   -17581.608    328.94795    328.94795    44354.869    44354.869   -251.49809   -251.49809 
    6000   -17408.753   -17408.753   -17584.006   -17584.006    339.03802    339.03802    44289.776    44289.776    2296.5645    2296.5645 
Loop time of 189.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.705 hours/ns, 5.270 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    | 188.68     | 188.68     | 188.68     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23379    | 0.23379    | 0.23379    |   0.0 |  0.12
Output  | 0.00022661 | 0.00022661 | 0.00022661 |   0.0 |  0.00
Modify  | 0.72402    | 0.72402    | 0.72402    |   0.0 |  0.38
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9549.00 ave        9549 max        9549 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498820.0 ave      498820 max      498820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498820
Ave neighs/atom = 124.70500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.605436359277, Press = 40.8885288225781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17408.753   -17408.753   -17584.006   -17584.006    339.03802    339.03802    44289.776    44289.776    2296.5645    2296.5645 
    7000   -17413.521   -17413.521   -17581.428   -17581.428    324.82864    324.82864    44373.102    44373.102   -1110.2447   -1110.2447 
Loop time of 177.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.257 hours/ns, 5.639 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    | 176.3      | 176.3      | 176.3      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22479    | 0.22479    | 0.22479    |   0.0 |  0.13
Output  | 0.00017628 | 0.00017628 | 0.00017628 |   0.0 |  0.00
Modify  | 0.69582    | 0.69582    | 0.69582    |   0.0 |  0.39
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9435.00 ave        9435 max        9435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499529.0 ave      499529 max      499529 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499529
Ave neighs/atom = 124.88225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.116719189873, Press = -13.6108338563702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17413.521   -17413.521   -17581.428   -17581.428    324.82864    324.82864    44373.102    44373.102   -1110.2447   -1110.2447 
    8000   -17409.578   -17409.578   -17582.091   -17582.091    333.73731    333.73731    44362.163    44362.163   -666.44091   -666.44091 
Loop time of 181.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.344 hours/ns, 5.518 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    | 180.2      | 180.2      | 180.2      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22993    | 0.22993    | 0.22993    |   0.0 |  0.13
Output  | 0.00017607 | 0.00017607 | 0.00017607 |   0.0 |  0.00
Modify  | 0.70178    | 0.70178    | 0.70178    |   0.0 |  0.39
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9498.00 ave        9498 max        9498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498715.0 ave      498715 max      498715 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498715
Ave neighs/atom = 124.67875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.855974543099, Press = 29.7899339740015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17409.578   -17409.578   -17582.091   -17582.091    333.73731    333.73731    44362.163    44362.163   -666.44091   -666.44091 
    9000   -17411.757   -17411.757   -17583.882   -17583.882    332.98645    332.98645    44306.779    44306.779    1497.7139    1497.7139 
Loop time of 182.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.598 hours/ns, 5.490 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    | 181.12     | 181.12     | 181.12     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22565    | 0.22565    | 0.22565    |   0.0 |  0.12
Output  | 0.00017591 | 0.00017591 | 0.00017591 |   0.0 |  0.00
Modify  | 0.706      | 0.706      | 0.706      |   0.0 |  0.39
Other   |            | 0.1041     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9341.00 ave        9341 max        9341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499054.0 ave      499054 max      499054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499054
Ave neighs/atom = 124.76350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.559182334058, Press = 11.5959218619849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17411.757   -17411.757   -17583.882   -17583.882    332.98645    332.98645    44306.779    44306.779    1497.7139    1497.7139 
   10000   -17408.836   -17408.836   -17579.421   -17579.421    330.00767    330.00767    44347.489    44347.489    253.31574    253.31574 
Loop time of 183.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.025 hours/ns, 5.444 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    | 182.65     | 182.65     | 182.65     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23054    | 0.23054    | 0.23054    |   0.0 |  0.13
Output  | 0.00017565 | 0.00017565 | 0.00017565 |   0.0 |  0.00
Modify  | 0.70438    | 0.70438    | 0.70438    |   0.0 |  0.38
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9510.00 ave        9510 max        9510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499455.0 ave      499455 max      499455 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499455
Ave neighs/atom = 124.86375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.584906433088, Press = 4.55067586787042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17408.836   -17408.836   -17579.421   -17579.421    330.00767    330.00767    44347.489    44347.489    253.31574    253.31574 
   11000   -17411.015   -17411.015   -17582.046   -17582.046    330.87157    330.87157    44346.602    44346.602   -41.093293   -41.093293 
Loop time of 177.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.228 hours/ns, 5.643 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    | 176.19     | 176.19     | 176.19     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22311    | 0.22311    | 0.22311    |   0.0 |  0.13
Output  | 0.00017464 | 0.00017464 | 0.00017464 |   0.0 |  0.00
Modify  | 0.70002    | 0.70002    | 0.70002    |   0.0 |  0.40
Other   |            | 0.1035     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9333.00 ave        9333 max        9333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499197.0 ave      499197 max      499197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499197
Ave neighs/atom = 124.79925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.935742816243, Press = 6.92228552097194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17411.015   -17411.015   -17582.046   -17582.046    330.87157    330.87157    44346.602    44346.602   -41.093293   -41.093293 
   12000   -17403.322   -17403.322   -17581.989   -17581.989    345.64285    345.64285    44343.908    44343.908    314.25956    314.25956 
Loop time of 184.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.196 hours/ns, 5.426 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    | 183.27     | 183.27     | 183.27     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22734    | 0.22734    | 0.22734    |   0.0 |  0.12
Output  | 0.00017608 | 0.00017608 | 0.00017608 |   0.0 |  0.00
Modify  | 0.70718    | 0.70718    | 0.70718    |   0.0 |  0.38
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9449.00 ave        9449 max        9449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499033.0 ave      499033 max      499033 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499033
Ave neighs/atom = 124.75825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.143087519796, Press = 8.46527774780956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17403.322   -17403.322   -17581.989   -17581.989    345.64285    345.64285    44343.908    44343.908    314.25956    314.25956 
   13000   -17413.166   -17413.166   -17584.023   -17584.023    330.53373    330.53373    44320.844    44320.844    863.01239    863.01239 
Loop time of 187.248 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.013 hours/ns, 5.341 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    | 186.22     | 186.22     | 186.22     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22442    | 0.22442    | 0.22442    |   0.0 |  0.12
Output  | 0.00017616 | 0.00017616 | 0.00017616 |   0.0 |  0.00
Modify  | 0.70076    | 0.70076    | 0.70076    |   0.0 |  0.37
Other   |            | 0.1044     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9356.00 ave        9356 max        9356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499228.0 ave      499228 max      499228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499228
Ave neighs/atom = 124.80700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.284333413452, Press = -3.17406735200681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17413.166   -17413.166   -17584.023   -17584.023    330.53373    330.53373    44320.844    44320.844    863.01239    863.01239 
   14000   -17411.195   -17411.195   -17584.313   -17584.313    334.90907    334.90907    44402.904    44402.904   -2428.1511   -2428.1511 
Loop time of 176.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 48.938 hours/ns, 5.676 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    | 175.16     | 175.16     | 175.16     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22276    | 0.22276    | 0.22276    |   0.0 |  0.13
Output  | 0.0001762  | 0.0001762  | 0.0001762  |   0.0 |  0.00
Modify  | 0.69382    | 0.69382    | 0.69382    |   0.0 |  0.39
Other   |            | 0.1035     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9445.00 ave        9445 max        9445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499074.0 ave      499074 max      499074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499074
Ave neighs/atom = 124.76850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.064544975134, Press = 6.03402209475608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17411.195   -17411.195   -17584.313   -17584.313    334.90907    334.90907    44402.904    44402.904   -2428.1511   -2428.1511 
   15000   -17412.973   -17412.973   -17585.944   -17585.944    334.62415    334.62415    44304.349    44304.349    1336.0254    1336.0254 
Loop time of 178.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.511 hours/ns, 5.610 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    | 177.22     | 177.22     | 177.22     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22199    | 0.22199    | 0.22199    |   0.0 |  0.12
Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.00
Modify  | 0.69614    | 0.69614    | 0.69614    |   0.0 |  0.39
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9340.00 ave        9340 max        9340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498407.0 ave      498407 max      498407 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498407
Ave neighs/atom = 124.60175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.01401480451, Press = 8.54153978994175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17412.973   -17412.973   -17585.944   -17585.944    334.62415    334.62415    44304.349    44304.349    1336.0254    1336.0254 
   16000   -17407.864   -17407.864   -17582.609   -17582.609    338.05733    338.05733     44340.75     44340.75    286.17306    286.17306 
Loop time of 184.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.256 hours/ns, 5.419 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    | 183.47     | 183.47     | 183.47     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2298     | 0.2298     | 0.2298     |   0.0 |  0.12
Output  | 0.00027516 | 0.00027516 | 0.00027516 |   0.0 |  0.00
Modify  | 0.71309    | 0.71309    | 0.71309    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9442.00 ave        9442 max        9442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499229.0 ave      499229 max      499229 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499229
Ave neighs/atom = 124.80725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.866499612446, Press = 2.5672402188856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17407.864   -17407.864   -17582.609   -17582.609    338.05733    338.05733     44340.75     44340.75    286.17306    286.17306 
   17000    -17412.29    -17412.29   -17583.287   -17583.287    330.80601    330.80601     44353.89     44353.89   -420.45653   -420.45653 
Loop time of 173.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.498 ns/day, 48.189 hours/ns, 5.764 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    | 172.47     | 172.47     | 172.47     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22265    | 0.22265    | 0.22265    |   0.0 |  0.13
Output  | 0.00017618 | 0.00017618 | 0.00017618 |   0.0 |  0.00
Modify  | 0.68607    | 0.68607    | 0.68607    |   0.0 |  0.40
Other   |            | 0.1034     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9425.00 ave        9425 max        9425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499180.0 ave      499180 max      499180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499180
Ave neighs/atom = 124.79500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.947170323343, Press = 2.26767232191063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17412.29    -17412.29   -17583.287   -17583.287    330.80601    330.80601     44353.89     44353.89   -420.45653   -420.45653 
   18000   -17410.346   -17410.346   -17586.009   -17586.009    339.83292    339.83292    44358.179    44358.179   -777.74334   -777.74334 
Loop time of 187.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.979 hours/ns, 5.344 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    | 186.08     | 186.08     | 186.08     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22729    | 0.22729    | 0.22729    |   0.0 |  0.12
Output  | 0.0002214  | 0.0002214  | 0.0002214  |   0.0 |  0.00
Modify  | 0.71053    | 0.71053    | 0.71053    |   0.0 |  0.38
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9372.00 ave        9372 max        9372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498946.0 ave      498946 max      498946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498946
Ave neighs/atom = 124.73650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.965740977068, Press = 4.49740084377502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17410.346   -17410.346   -17586.009   -17586.009    339.83292    339.83292    44358.179    44358.179   -777.74334   -777.74334 
   19000   -17411.519   -17411.519   -17583.524   -17583.524    332.75612    332.75612    44329.084    44329.084    677.20226    677.20226 
Loop time of 183.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.070 hours/ns, 5.439 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    | 182.81     | 182.81     | 182.81     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2323     | 0.2323     | 0.2323     |   0.0 |  0.13
Output  | 0.00017697 | 0.00017697 | 0.00017697 |   0.0 |  0.00
Modify  | 0.70797    | 0.70797    | 0.70797    |   0.0 |  0.39
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9593.00 ave        9593 max        9593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498827.0 ave      498827 max      498827 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498827
Ave neighs/atom = 124.70675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.95383481492, Press = 4.24020243801638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17411.519   -17411.519   -17583.524   -17583.524    332.75612    332.75612    44329.084    44329.084    677.20226    677.20226 
   20000   -17409.301   -17409.301   -17579.024   -17579.024    328.34166    328.34166    44321.942    44321.942    1362.6037    1362.6037 
Loop time of 178.138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.483 hours/ns, 5.614 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    | 177.11     | 177.11     | 177.11     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22517    | 0.22517    | 0.22517    |   0.0 |  0.13
Output  | 0.0001763  | 0.0001763  | 0.0001763  |   0.0 |  0.00
Modify  | 0.69538    | 0.69538    | 0.69538    |   0.0 |  0.39
Other   |            | 0.1031     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9466.00 ave        9466 max        9466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499064.0 ave      499064 max      499064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499064
Ave neighs/atom = 124.76600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.861287904414, Press = 0.428385408421296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17409.301   -17409.301   -17579.024   -17579.024    328.34166    328.34166    44321.942    44321.942    1362.6037    1362.6037 
   21000   -17416.553   -17416.553   -17585.874   -17585.874    327.56134    327.56134    44380.051    44380.051   -1798.2951   -1798.2951 
Loop time of 179.555 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.876 hours/ns, 5.569 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    | 178.52     | 178.52     | 178.52     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22882    | 0.22882    | 0.22882    |   0.0 |  0.13
Output  | 0.00017669 | 0.00017669 | 0.00017669 |   0.0 |  0.00
Modify  | 0.69769    | 0.69769    | 0.69769    |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9559.00 ave        9559 max        9559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499428.0 ave      499428 max      499428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499428
Ave neighs/atom = 124.85700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.84351691787, Press = 1.54048554051885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17416.553   -17416.553   -17585.874   -17585.874    327.56134    327.56134    44380.051    44380.051   -1798.2951   -1798.2951 
   22000   -17408.872   -17408.872   -17583.547   -17583.547    337.91919    337.91919    44323.622    44323.622    934.07993    934.07993 
Loop time of 173.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.093 hours/ns, 5.776 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    | 172.12     | 172.12     | 172.12     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22092    | 0.22092    | 0.22092    |   0.0 |  0.13
Output  | 0.00017503 | 0.00017503 | 0.00017503 |   0.0 |  0.00
Modify  | 0.69385    | 0.69385    | 0.69385    |   0.0 |  0.40
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9325.00 ave        9325 max        9325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498690.0 ave      498690 max      498690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498690
Ave neighs/atom = 124.67250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.760542427652, Press = 5.23599009964594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17408.872   -17408.872   -17583.547   -17583.547    337.91919    337.91919    44323.622    44323.622    934.07993    934.07993 
   23000   -17412.769   -17412.769   -17584.294   -17584.294    331.82624    331.82624    44305.137    44305.137    1536.3291    1536.3291 
Loop time of 177.94 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.428 hours/ns, 5.620 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    | 176.91     | 176.91     | 176.91     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22795    | 0.22795    | 0.22795    |   0.0 |  0.13
Output  | 0.00028223 | 0.00028223 | 0.00028223 |   0.0 |  0.00
Modify  | 0.69332    | 0.69332    | 0.69332    |   0.0 |  0.39
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9606.00 ave        9606 max        9606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499294.0 ave      499294 max      499294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499294
Ave neighs/atom = 124.82350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.79643404092, Press = -0.523059924052203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17412.769   -17412.769   -17584.294   -17584.294    331.82624    331.82624    44305.137    44305.137    1536.3291    1536.3291 
   24000   -17400.741   -17400.741   -17576.522   -17576.522    340.06084    340.06084     44402.57     44402.57   -1551.8452   -1551.8452 
Loop time of 181.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.392 hours/ns, 5.512 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.38     | 180.38     | 180.38     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22658    | 0.22658    | 0.22658    |   0.0 |  0.12
Output  | 0.00049696 | 0.00049696 | 0.00049696 |   0.0 |  0.00
Modify  | 0.70159    | 0.70159    | 0.70159    |   0.0 |  0.39
Other   |            | 0.1032     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9429.00 ave        9429 max        9429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499408.0 ave      499408 max      499408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499408
Ave neighs/atom = 124.85200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.901103060489, Press = 0.486430603524557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17400.741   -17400.741   -17576.522   -17576.522    340.06084    340.06084     44402.57     44402.57   -1551.8452   -1551.8452 
   25000   -17412.111   -17412.111   -17581.461   -17581.461    327.62022    327.62022    44351.409    44351.409   -70.056565   -70.056565 
Loop time of 178.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.710 hours/ns, 5.588 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    | 177.93     | 177.93     | 177.93     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22885    | 0.22885    | 0.22885    |   0.0 |  0.13
Output  | 0.00017961 | 0.00017961 | 0.00017961 |   0.0 |  0.00
Modify  | 0.69836    | 0.69836    | 0.69836    |   0.0 |  0.39
Other   |            | 0.1033     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9502.00 ave        9502 max        9502 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498725.0 ave      498725 max      498725 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498725
Ave neighs/atom = 124.68125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.96852653395, Press = 4.03036045974344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17412.111   -17412.111   -17581.461   -17581.461    327.62022    327.62022    44351.409    44351.409   -70.056565   -70.056565 
   26000   -17405.151   -17405.151   -17579.613   -17579.613    337.50883    337.50883     44310.68     44310.68    1889.8024    1889.8024 
Loop time of 184.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.345 hours/ns, 5.410 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    | 183.81     | 183.81     | 183.81     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22505    | 0.22505    | 0.22505    |   0.0 |  0.12
Output  | 0.00016686 | 0.00016686 | 0.00016686 |   0.0 |  0.00
Modify  | 0.70619    | 0.70619    | 0.70619    |   0.0 |  0.38
Other   |            | 0.1035     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9347.00 ave        9347 max        9347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498994.0 ave      498994 max      498994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498994
Ave neighs/atom = 124.74850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043080155505, Press = 1.58065208230383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17405.151   -17405.151   -17579.613   -17579.613    337.50883    337.50883     44310.68     44310.68    1889.8024    1889.8024 
   27000   -17410.065   -17410.065    -17582.14    -17582.14    332.89092    332.89092    44371.651    44371.651   -955.62371   -955.62371 
Loop time of 180.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.064 hours/ns, 5.548 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    | 179.2      | 179.2      | 179.2      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22598    | 0.22598    | 0.22598    |   0.0 |  0.13
Output  | 0.00022163 | 0.00022163 | 0.00022163 |   0.0 |  0.00
Modify  | 0.69809    | 0.69809    | 0.69809    |   0.0 |  0.39
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9452.00 ave        9452 max        9452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499324.0 ave      499324 max      499324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499324
Ave neighs/atom = 124.83100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.052002999626, Press = -1.17787032429045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17410.065   -17410.065    -17582.14    -17582.14    332.89092    332.89092    44371.651    44371.651   -955.62371   -955.62371 
   28000   -17413.569   -17413.569    -17583.64    -17583.64    329.01467    329.01467     44366.91     44366.91   -1026.6383   -1026.6383 
Loop time of 186.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.930 hours/ns, 5.349 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    | 185.91     | 185.91     | 185.91     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22673    | 0.22673    | 0.22673    |   0.0 |  0.12
Output  | 0.00017443 | 0.00017443 | 0.00017443 |   0.0 |  0.00
Modify  | 0.71083    | 0.71083    | 0.71083    |   0.0 |  0.38
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9413.00 ave        9413 max        9413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498660.0 ave      498660 max      498660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498660
Ave neighs/atom = 124.66500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.037623732579, Press = 3.2966019550399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17413.569   -17413.569    -17583.64    -17583.64    329.01467    329.01467     44366.91     44366.91   -1026.6383   -1026.6383 
   29000   -17409.689   -17409.689    -17583.68    -17583.68    336.59773    336.59773    44336.065    44336.065    330.63804    330.63804 
Loop time of 181.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.446 hours/ns, 5.506 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    | 180.57     | 180.57     | 180.57     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2268     | 0.2268     | 0.2268     |   0.0 |  0.12
Output  | 0.00022337 | 0.00022337 | 0.00022337 |   0.0 |  0.00
Modify  | 0.70127    | 0.70127    | 0.70127    |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9425.00 ave        9425 max        9425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498980.0 ave      498980 max      498980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498980
Ave neighs/atom = 124.74500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.04837651531, Press = 1.81091426601151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17409.689   -17409.689    -17583.68    -17583.68    336.59773    336.59773    44336.065    44336.065    330.63804    330.63804 
   30000   -17410.892   -17410.892   -17582.626   -17582.626    332.23001    332.23001    44345.082    44345.082    101.89911    101.89911 
Loop time of 183.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.928 hours/ns, 5.454 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    | 182.3      | 182.3      | 182.3      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22894    | 0.22894    | 0.22894    |   0.0 |  0.12
Output  | 0.00021911 | 0.00021911 | 0.00021911 |   0.0 |  0.00
Modify  | 0.71099    | 0.71099    | 0.71099    |   0.0 |  0.39
Other   |            | 0.1039     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9453.00 ave        9453 max        9453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499151.0 ave      499151 max      499151 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499151
Ave neighs/atom = 124.78775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.052327822189, Press = 0.785203074869061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17410.892   -17410.892   -17582.626   -17582.626    332.23001    332.23001    44345.082    44345.082    101.89911    101.89911 
   31000   -17408.091   -17408.091   -17582.522   -17582.522    337.44751    337.44751     44355.46     44355.46   -267.32033   -267.32033 
Loop time of 184.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.228 hours/ns, 5.422 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    | 183.38     | 183.38     | 183.38     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22947    | 0.22947    | 0.22947    |   0.0 |  0.12
Output  | 0.00022579 | 0.00022579 | 0.00022579 |   0.0 |  0.00
Modify  | 0.70775    | 0.70775    | 0.70775    |   0.0 |  0.38
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9442.00 ave        9442 max        9442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499169.0 ave      499169 max      499169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499169
Ave neighs/atom = 124.79225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.078940026125, Press = 1.20001485302397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17408.091   -17408.091   -17582.522   -17582.522    337.44751    337.44751     44355.46     44355.46   -267.32033   -267.32033 
   32000   -17411.426   -17411.426   -17585.367   -17585.367    336.50037    336.50037    44359.671    44359.671   -797.75229   -797.75229 
Loop time of 179.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.875 hours/ns, 5.569 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    | 178.52     | 178.52     | 178.52     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22462    | 0.22462    | 0.22462    |   0.0 |  0.13
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.69976    | 0.69976    | 0.69976    |   0.0 |  0.39
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9448.00 ave        9448 max        9448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498921.0 ave      498921 max      498921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498921
Ave neighs/atom = 124.73025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.118990450693, Press = 2.70174582896136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17411.426   -17411.426   -17585.367   -17585.367    336.50037    336.50037    44359.671    44359.671   -797.75229   -797.75229 
   33000   -17407.049   -17407.049   -17580.429   -17580.429    335.41614    335.41614     44281.98     44281.98    3016.6099    3016.6099 
Loop time of 178.315 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.532 hours/ns, 5.608 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    | 177.29     | 177.29     | 177.29     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22346    | 0.22346    | 0.22346    |   0.0 |  0.13
Output  | 0.00017968 | 0.00017968 | 0.00017968 |   0.0 |  0.00
Modify  | 0.69973    | 0.69973    | 0.69973    |   0.0 |  0.39
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9356.00 ave        9356 max        9356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498789.0 ave      498789 max      498789 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498789
Ave neighs/atom = 124.69725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.197097007758, Press = 1.1702832000717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17407.049   -17407.049   -17580.429   -17580.429    335.41614    335.41614     44281.98     44281.98    3016.6099    3016.6099 
   34000   -17410.643   -17410.643   -17582.342   -17582.342    332.16363    332.16363    44378.203    44378.203   -1224.6265   -1224.6265 
Loop time of 186.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.767 hours/ns, 5.366 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    | 185.31     | 185.31     | 185.31     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23342    | 0.23342    | 0.23342    |   0.0 |  0.13
Output  | 0.00017452 | 0.00017452 | 0.00017452 |   0.0 |  0.00
Modify  | 0.71509    | 0.71509    | 0.71509    |   0.0 |  0.38
Other   |            | 0.1041     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9619.00 ave        9619 max        9619 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499630.0 ave      499630 max      499630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499630
Ave neighs/atom = 124.90750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.211360859644, Press = -1.10122997658712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17410.643   -17410.643   -17582.342   -17582.342    332.16363    332.16363    44378.203    44378.203   -1224.6265   -1224.6265 
   35000   -17406.713   -17406.713   -17580.028   -17580.028    335.28967    335.28967    44369.688    44369.688   -603.69065   -603.69065 
Loop time of 186.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.792 hours/ns, 5.363 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    | 185.41     | 185.41     | 185.41     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.226      | 0.226      | 0.226      |   0.0 |  0.12
Output  | 0.00017865 | 0.00017865 | 0.00017865 |   0.0 |  0.00
Modify  | 0.7156     | 0.7156     | 0.7156     |   0.0 |  0.38
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9335.00 ave        9335 max        9335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498890.0 ave      498890 max      498890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498890
Ave neighs/atom = 124.72250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.25445136965, Press = 2.40498271327786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17406.713   -17406.713   -17580.028   -17580.028    335.28967    335.28967    44369.688    44369.688   -603.69065   -603.69065 
   36000   -17413.798   -17413.798   -17584.893   -17584.893    330.99339    330.99339    44326.438    44326.438    480.83307    480.83307 
Loop time of 182.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.688 hours/ns, 5.480 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.43     | 181.43     | 181.43     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23034    | 0.23034    | 0.23034    |   0.0 |  0.13
Output  | 0.00017397 | 0.00017397 | 0.00017397 |   0.0 |  0.00
Modify  | 0.70905    | 0.70905    | 0.70905    |   0.0 |  0.39
Other   |            | 0.1034     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9583.00 ave        9583 max        9583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498956.0 ave      498956 max      498956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498956
Ave neighs/atom = 124.73900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.209651711764, Press = 1.51728443912566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17413.798   -17413.798   -17584.893   -17584.893    330.99339    330.99339    44326.438    44326.438    480.83307    480.83307 
   37000   -17411.814   -17411.814   -17583.548   -17583.548    332.23001    332.23001    44339.193    44339.193    209.74198    209.74198 
Loop time of 184.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.324 hours/ns, 5.412 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    | 183.73     | 183.73     | 183.73     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22609    | 0.22609    | 0.22609    |   0.0 |  0.12
Output  | 0.00017487 | 0.00017487 | 0.00017487 |   0.0 |  0.00
Modify  | 0.71036    | 0.71036    | 0.71036    |   0.0 |  0.38
Other   |            | 0.1039     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9329.00 ave        9329 max        9329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499336.0 ave      499336 max      499336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499336
Ave neighs/atom = 124.83400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.184000896993, Press = 0.469316445629166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17411.814   -17411.814   -17583.548   -17583.548    332.23001    332.23001    44339.193    44339.193    209.74198    209.74198 
   38000   -17411.002   -17411.002    -17579.38    -17579.38    325.73831    325.73831    44379.478    44379.478   -1015.3913   -1015.3913 
Loop time of 183.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.939 hours/ns, 5.453 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    | 182.34     | 182.34     | 182.34     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23203    | 0.23203    | 0.23203    |   0.0 |  0.13
Output  | 0.00017657 | 0.00017657 | 0.00017657 |   0.0 |  0.00
Modify  | 0.70633    | 0.70633    | 0.70633    |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9606.00 ave        9606 max        9606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499062.0 ave      499062 max      499062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499062
Ave neighs/atom = 124.76550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137057207011, Press = 1.09204239375599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17411.002   -17411.002    -17579.38    -17579.38    325.73831    325.73831    44379.478    44379.478   -1015.3913   -1015.3913 
   39000   -17404.362   -17404.362   -17578.745   -17578.745    337.35566    337.35566     44324.74     44324.74     1395.982     1395.982 
Loop time of 185.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.436 hours/ns, 5.400 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    | 184.13     | 184.13     | 184.13     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22701    | 0.22701    | 0.22701    |   0.0 |  0.12
Output  | 0.00017104 | 0.00017104 | 0.00017104 |   0.0 |  0.00
Modify  | 0.7091     | 0.7091     | 0.7091     |   0.0 |  0.38
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9350.00 ave        9350 max        9350 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498887.0 ave      498887 max      498887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498887
Ave neighs/atom = 124.72175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.180323799299, Press = 3.05962103608966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17404.362   -17404.362   -17578.745   -17578.745    337.35566    337.35566     44324.74     44324.74     1395.982     1395.982 
   40000   -17409.584   -17409.584   -17582.748   -17582.748      334.997      334.997    44297.098    44297.098    2048.6289    2048.6289 
Loop time of 177.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.371 hours/ns, 5.626 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.72     | 176.72     | 176.72     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22525    | 0.22525    | 0.22525    |   0.0 |  0.13
Output  | 0.00022468 | 0.00022468 | 0.00022468 |   0.0 |  0.00
Modify  | 0.68751    | 0.68751    | 0.68751    |   0.0 |  0.39
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9568.00 ave        9568 max        9568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499343.0 ave      499343 max      499343 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499343
Ave neighs/atom = 124.83575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44346.8510415743

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0